Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8644. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cycl obutene\freshcyclobutene_PM6_transitionstate_attempt3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43582 2.02594 0.1764 C 0.44998 0.9305 -0.69527 C -1.58599 1.32427 -0.42141 C -0.92529 2.50093 0.02056 H 1.18771 2.33088 0.87963 H 0.13229 0.96105 -1.74575 H -2.37473 1.40343 -1.18042 H -1.30396 3.49969 0.05427 C 1.3332 -0.2389 -0.42773 C -1.65503 0.05732 0.3491 O -1.4077 -0.16149 1.51213 O 1.10489 -1.41196 -0.6089 O -2.15376 -0.91331 -0.49543 O 2.54301 0.19981 0.06584 C 3.51629 -0.82339 0.41057 H 4.43147 -0.24167 0.56147 H 3.19061 -1.32218 1.32884 H 3.61661 -1.54327 -0.40846 C -2.11157 -2.28102 -0.00166 H -2.46038 -2.32743 1.03483 H -2.78164 -2.80699 -0.68792 H -1.07398 -2.63184 -0.08894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0737 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.42 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4845 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0687 calculate D2E/DX2 analytically ! ! R10 R(9,12) 1.2087 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3783 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.209 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3799 calculate D2E/DX2 analytically ! ! R14 R(13,19) 1.4547 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.4536 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0946 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.095 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0946 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0939 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0988 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 101.4721 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 128.53 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 129.3977 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 124.8224 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.5577 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 111.4227 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.3325 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 124.5622 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 112.7751 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 101.4653 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 129.4477 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 128.2704 calculate D2E/DX2 analytically ! ! A13 A(2,9,12) 128.5307 calculate D2E/DX2 analytically ! ! A14 A(2,9,14) 109.5646 calculate D2E/DX2 analytically ! ! A15 A(12,9,14) 121.8949 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 130.1107 calculate D2E/DX2 analytically ! ! A17 A(3,10,13) 107.4261 calculate D2E/DX2 analytically ! ! A18 A(11,10,13) 122.3705 calculate D2E/DX2 analytically ! ! A19 A(10,13,19) 116.3028 calculate D2E/DX2 analytically ! ! A20 A(9,14,15) 116.6531 calculate D2E/DX2 analytically ! ! A21 A(14,15,16) 102.6131 calculate D2E/DX2 analytically ! ! A22 A(14,15,17) 108.6929 calculate D2E/DX2 analytically ! ! A23 A(14,15,18) 110.2857 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 112.0371 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.0741 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 110.8027 calculate D2E/DX2 analytically ! ! A27 A(13,19,20) 110.6117 calculate D2E/DX2 analytically ! ! A28 A(13,19,21) 102.7889 calculate D2E/DX2 analytically ! ! A29 A(13,19,22) 107.4948 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.2388 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.2598 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.0304 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 51.834 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -150.1391 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -136.4811 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 21.5459 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 24.0646 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -146.0984 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -147.5171 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 42.3199 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,12) 142.4514 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,14) -38.6843 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,12) -56.8151 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,14) 122.0492 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -142.2105 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 28.1156 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) 59.9232 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) -129.7507 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 14.3672 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,13) -169.1386 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,11) -144.7633 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,13) 31.7308 calculate D2E/DX2 analytically ! ! D21 D(2,9,14,15) 178.6288 calculate D2E/DX2 analytically ! ! D22 D(12,9,14,15) -2.4176 calculate D2E/DX2 analytically ! ! D23 D(3,10,13,19) 170.8998 calculate D2E/DX2 analytically ! ! D24 D(11,10,13,19) -12.2744 calculate D2E/DX2 analytically ! ! D25 D(10,13,19,20) 45.2686 calculate D2E/DX2 analytically ! ! D26 D(10,13,19,21) 165.2692 calculate D2E/DX2 analytically ! ! D27 D(10,13,19,22) -76.3816 calculate D2E/DX2 analytically ! ! D28 D(9,14,15,16) 168.3541 calculate D2E/DX2 analytically ! ! D29 D(9,14,15,17) -72.8555 calculate D2E/DX2 analytically ! ! D30 D(9,14,15,18) 48.7981 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435819 2.025943 0.176402 2 6 0 0.449980 0.930504 -0.695270 3 6 0 -1.585993 1.324268 -0.421411 4 6 0 -0.925285 2.500926 0.020562 5 1 0 1.187709 2.330882 0.879626 6 1 0 0.132286 0.961053 -1.745746 7 1 0 -2.374729 1.403432 -1.180421 8 1 0 -1.303960 3.499694 0.054267 9 6 0 1.333196 -0.238895 -0.427730 10 6 0 -1.655026 0.057319 0.349101 11 8 0 -1.407696 -0.161488 1.512126 12 8 0 1.104890 -1.411963 -0.608904 13 8 0 -2.153764 -0.913310 -0.495433 14 8 0 2.543013 0.199805 0.065844 15 6 0 3.516293 -0.823386 0.410573 16 1 0 4.431468 -0.241668 0.561471 17 1 0 3.190613 -1.322183 1.328843 18 1 0 3.616607 -1.543274 -0.408458 19 6 0 -2.111573 -2.281018 -0.001663 20 1 0 -2.460381 -2.327431 1.034830 21 1 0 -2.781641 -2.806986 -0.687918 22 1 0 -1.073984 -2.631843 -0.088938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400000 0.000000 3 C 2.222038 2.091706 0.000000 4 C 1.450000 2.206806 1.420000 0.000000 5 H 1.073709 2.232846 3.224809 2.287280 0.000000 6 H 2.218282 1.097890 2.199607 2.570897 3.143712 7 H 3.182400 2.904826 1.097482 2.178931 4.218403 8 H 2.283351 3.199820 2.244614 1.068676 2.873283 9 C 2.509931 1.489679 3.311372 3.578872 2.886884 10 C 2.876967 2.506833 1.484457 2.571318 3.678544 11 O 3.157144 3.084802 2.444959 3.089649 3.653504 12 O 3.589368 2.433828 3.842260 4.452925 4.028830 13 O 3.974482 3.196728 2.309675 3.665026 4.856028 14 O 2.790568 2.343929 4.307032 4.162487 2.653409 15 C 4.202717 3.701526 5.598030 5.561544 3.948635 16 H 4.610374 4.336546 6.295081 6.042285 4.152253 17 H 4.486308 4.084446 5.734375 5.767875 4.190263 18 H 4.816512 4.028569 5.940540 6.096589 4.750557 19 C 5.007078 4.166115 3.667494 4.926942 5.738602 20 H 5.298749 4.698679 4.027418 5.167039 5.918828 21 H 5.869949 4.940876 4.309044 5.667621 6.679118 22 H 4.903558 3.921788 4.002937 5.136090 5.539134 6 7 8 9 10 6 H 0.000000 7 H 2.607761 0.000000 8 H 3.427470 2.658066 0.000000 9 C 2.149239 4.124620 4.600430 0.000000 10 C 2.898207 2.160886 3.472768 3.101722 0.000000 11 O 3.774304 3.260972 3.942127 3.358798 1.208998 12 O 2.805276 4.512298 5.510601 1.208733 3.270122 13 O 3.209758 2.425969 4.527576 3.552226 1.379891 14 O 3.110139 5.214027 5.068393 1.378307 4.209996 15 C 4.391519 6.495700 6.484660 2.410455 5.246138 16 H 5.025212 7.215598 6.866599 3.252355 6.097533 17 H 4.900982 6.685687 6.713883 2.776519 5.132557 18 H 4.494495 6.721243 7.060993 2.629780 5.561107 19 C 4.311352 3.877356 5.837122 4.027187 2.408172 20 H 5.026694 4.339817 6.021146 4.570809 2.608803 21 H 4.879353 4.258610 6.519861 4.857435 3.247909 22 H 4.136303 4.377981 6.137519 3.411084 2.785872 11 12 13 14 15 11 O 0.000000 12 O 3.517889 0.000000 13 O 2.269834 3.298539 0.000000 14 O 4.222602 2.263024 4.859400 0.000000 15 C 5.088929 2.683397 5.742689 1.453627 0.000000 16 H 5.916588 3.715574 6.703240 2.001701 1.094857 17 H 4.746077 2.848362 5.661937 2.081105 1.094571 18 H 5.553521 2.523122 5.805308 2.101402 1.095040 19 C 2.698038 3.386685 1.454721 5.274866 5.828165 20 H 2.455049 4.031265 2.106052 5.688568 6.194552 21 H 3.704940 4.130067 2.004318 6.161241 6.693678 22 H 2.962672 2.550679 2.069908 4.596178 4.958898 16 17 18 19 20 16 H 0.000000 17 H 1.815515 0.000000 18 H 1.816298 1.802378 0.000000 19 C 6.876587 5.550026 5.789801 0.000000 20 H 7.216097 5.747234 6.295059 1.094595 0.000000 21 H 7.756982 6.476093 6.527836 1.093883 1.816877 22 H 6.037050 4.681036 4.825839 1.098766 1.810419 21 22 21 H 0.000000 22 H 1.818116 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.435819 2.025943 0.176402 2 6 0 0.449980 0.930504 -0.695270 3 6 0 -1.585993 1.324268 -0.421411 4 6 0 -0.925285 2.500926 0.020562 5 1 0 1.187709 2.330882 0.879626 6 1 0 0.132286 0.961053 -1.745746 7 1 0 -2.374729 1.403432 -1.180421 8 1 0 -1.303960 3.499694 0.054267 9 6 0 1.333196 -0.238895 -0.427730 10 6 0 -1.655026 0.057319 0.349101 11 8 0 -1.407696 -0.161488 1.512126 12 8 0 1.104890 -1.411963 -0.608904 13 8 0 -2.153764 -0.913310 -0.495433 14 8 0 2.543013 0.199805 0.065844 15 6 0 3.516293 -0.823386 0.410573 16 1 0 4.431468 -0.241668 0.561471 17 1 0 3.190613 -1.322183 1.328843 18 1 0 3.616607 -1.543274 -0.408458 19 6 0 -2.111573 -2.281018 -0.001663 20 1 0 -2.460381 -2.327431 1.034830 21 1 0 -2.781641 -2.806986 -0.687918 22 1 0 -1.073984 -2.631843 -0.088938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3022880 0.7579820 0.5517452 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9388057438 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148747790711 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.38D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.67D-04 Max=8.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.68D-04 Max=3.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.74D-05 Max=4.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.05D-06 Max=6.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.41D-06 Max=1.26D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.55D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=6.45D-08 Max=9.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.38D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.14D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18521 -1.17901 -1.12589 -1.11628 -1.11386 Alpha occ. eigenvalues -- -0.99250 -0.96257 -0.90131 -0.86615 -0.79694 Alpha occ. eigenvalues -- -0.75738 -0.70647 -0.65644 -0.65534 -0.62478 Alpha occ. eigenvalues -- -0.62240 -0.60485 -0.59575 -0.58264 -0.55205 Alpha occ. eigenvalues -- -0.53624 -0.52485 -0.52100 -0.51598 -0.50177 Alpha occ. eigenvalues -- -0.48171 -0.47482 -0.42157 -0.41758 -0.41126 Alpha occ. eigenvalues -- -0.40659 -0.38934 -0.37750 Alpha virt. eigenvalues -- -0.04279 -0.00688 0.02784 0.03768 0.04570 Alpha virt. eigenvalues -- 0.05137 0.10390 0.11289 0.12394 0.12943 Alpha virt. eigenvalues -- 0.13246 0.14229 0.16365 0.16602 0.17183 Alpha virt. eigenvalues -- 0.17852 0.19003 0.19160 0.19231 0.19954 Alpha virt. eigenvalues -- 0.20240 0.20351 0.20516 0.20590 0.21799 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18521 -1.17901 -1.12589 -1.11628 -1.11386 1 1 C 1S 0.05203 0.08168 0.20478 -0.12178 0.36567 2 1PX -0.01043 -0.03689 -0.03489 0.04416 -0.11250 3 1PY -0.03104 -0.01679 -0.04601 0.01594 -0.06363 4 1PZ -0.01284 -0.01373 -0.04214 0.02154 -0.08186 5 2 C 1S 0.13265 0.04922 0.18993 -0.09606 0.34353 6 1PX 0.02818 -0.04560 0.02073 0.02289 -0.06614 7 1PY -0.07087 0.04676 0.05673 -0.03179 0.08908 8 1PZ 0.01876 0.02192 0.05502 -0.02042 0.05659 9 3 C 1S 0.07254 0.14498 0.12477 -0.06270 0.34401 10 1PX 0.01750 0.02222 0.05223 -0.05545 0.09817 11 1PY -0.02786 -0.05298 0.03840 -0.06743 0.04188 12 1PZ 0.02731 0.06671 0.01835 -0.03145 0.02098 13 4 C 1S 0.03981 0.08910 0.16239 -0.13062 0.35699 14 1PX 0.00491 0.00796 0.03693 -0.02118 0.06164 15 1PY -0.02822 -0.05101 -0.05976 0.04351 -0.13206 16 1PZ -0.00208 -0.00117 -0.01448 0.00669 -0.04028 17 5 H 1S 0.01545 0.02007 0.06693 -0.03289 0.10010 18 6 H 1S 0.05188 0.01981 0.06083 -0.03688 0.14495 19 7 H 1S 0.01955 0.03860 0.03425 0.00007 0.11728 20 8 H 1S 0.00763 0.02062 0.04479 -0.03806 0.10100 21 9 C 1S 0.46757 -0.17452 0.10691 -0.00630 0.05392 22 1PX -0.00250 -0.02400 0.21237 0.09031 -0.13929 23 1PY -0.24552 0.12925 0.25184 0.03696 0.03753 24 1PZ -0.01905 0.00950 0.10636 0.03509 -0.04261 25 10 C 1S 0.20212 0.46447 -0.01267 0.08227 0.05596 26 1PX 0.02488 0.03989 0.02819 -0.11998 -0.02270 27 1PY -0.03063 -0.07722 0.08160 -0.19009 0.07331 28 1PZ 0.08133 0.22153 -0.00157 -0.23817 -0.24803 29 11 O 1S 0.23400 0.58367 -0.02528 -0.24313 -0.32253 30 1PX -0.02330 -0.06445 0.01119 -0.01086 0.02699 31 1PY 0.01953 0.04727 0.02076 -0.07055 -0.00341 32 1PZ -0.12496 -0.29786 0.01206 0.03936 0.07185 33 12 O 1S 0.59570 -0.26408 -0.33765 -0.08780 0.03936 34 1PX 0.06954 -0.03836 0.02929 0.01285 -0.03332 35 1PY 0.30038 -0.12344 -0.07709 -0.03209 0.03334 36 1PZ 0.05109 -0.02074 0.00603 0.00352 -0.00790 37 13 O 1S 0.09327 0.20942 -0.15675 0.72595 0.20351 38 1PX 0.02661 0.05395 -0.01308 0.06388 0.02960 39 1PY 0.01815 0.03693 0.02163 -0.02755 0.05229 40 1PZ 0.05402 0.12781 -0.04247 0.15566 0.01726 41 14 O 1S 0.22922 -0.10968 0.67314 0.23165 -0.27797 42 1PX -0.08535 0.02628 -0.06834 0.00349 -0.03604 43 1PY -0.11638 0.05817 -0.12627 -0.05603 0.08773 44 1PZ -0.03913 0.01541 -0.02830 -0.00192 -0.00678 45 15 C 1S 0.08957 -0.04892 0.19923 0.08873 -0.13402 46 1PX -0.06276 0.03018 -0.10902 -0.04032 0.05346 47 1PY 0.01852 -0.01096 0.09264 0.03606 -0.04778 48 1PZ -0.02489 0.01232 -0.03873 -0.01474 0.02016 49 16 H 1S 0.02107 -0.01287 0.06792 0.03174 -0.04881 50 17 H 1S 0.03869 -0.02023 0.07156 0.03212 -0.04914 51 18 H 1S 0.04653 -0.02415 0.07101 0.03228 -0.05031 52 19 C 1S 0.03492 0.07978 -0.06743 0.24174 0.01939 53 1PX 0.00578 0.00977 -0.00222 0.00261 0.00240 54 1PY 0.02711 0.06295 -0.03945 0.16335 0.03055 55 1PZ 0.00395 0.01020 0.00773 -0.03975 -0.01318 56 20 H 1S 0.01883 0.04418 -0.02663 0.08888 0.00086 57 21 H 1S 0.00794 0.01830 -0.02298 0.08306 0.00586 58 22 H 1S 0.01710 0.03226 -0.02755 0.08636 0.00750 6 7 8 9 10 O O O O O Eigenvalues -- -0.99250 -0.96257 -0.90131 -0.86615 -0.79694 1 1 C 1S -0.11906 0.21343 0.16699 -0.30818 0.29969 2 1PX -0.10262 -0.07989 0.10628 0.04446 0.11430 3 1PY 0.08983 0.05111 -0.10920 -0.11995 -0.04618 4 1PZ 0.03654 -0.00810 -0.05342 -0.05141 0.03318 5 2 C 1S -0.30178 -0.02885 0.33296 0.17285 0.00918 6 1PX -0.15047 -0.05482 0.05650 0.00637 -0.05818 7 1PY 0.06015 0.13079 0.00373 -0.17559 0.19298 8 1PZ -0.03708 0.02864 0.01460 -0.08952 0.11471 9 3 C 1S 0.31826 -0.10965 -0.26988 0.27897 -0.10239 10 1PX -0.03701 0.09246 0.03733 -0.06471 0.00545 11 1PY -0.01875 0.18875 -0.10682 -0.12919 -0.27368 12 1PZ 0.04185 -0.00445 -0.03657 -0.00606 0.05546 13 4 C 1S 0.16867 0.23438 -0.24734 -0.21267 -0.28711 14 1PX -0.08172 0.08089 0.12963 -0.16452 0.20843 15 1PY -0.05272 0.00767 0.02224 -0.09506 -0.06530 16 1PZ -0.02039 0.00154 0.02466 -0.05234 0.06930 17 5 H 1S -0.06596 0.07421 0.07964 -0.16275 0.19009 18 6 H 1S -0.08889 -0.01792 0.13091 0.12299 -0.04292 19 7 H 1S 0.13925 -0.07380 -0.12462 0.14516 -0.08408 20 8 H 1S 0.06841 0.09742 -0.12858 -0.11711 -0.21166 21 9 C 1S -0.28662 -0.15817 0.06248 0.14052 -0.23411 22 1PX 0.02573 -0.02454 -0.16660 -0.09783 -0.00314 23 1PY -0.22511 -0.10852 0.08681 0.10848 -0.08357 24 1PZ -0.00201 -0.00812 -0.05870 -0.04605 0.03514 25 10 C 1S 0.19534 -0.26353 -0.01579 0.15023 0.23480 26 1PX -0.03661 0.05486 0.00054 0.03929 0.00381 27 1PY 0.10703 -0.03917 -0.11032 0.17849 0.03324 28 1PZ -0.12575 0.16556 -0.00749 -0.06501 -0.08668 29 11 O 1S -0.10502 0.11122 0.02788 -0.12998 -0.20761 30 1PX -0.01080 0.01780 0.00540 0.00395 -0.01903 31 1PY 0.03787 -0.02654 -0.02962 0.05058 0.01943 32 1PZ -0.03333 0.06170 -0.00304 -0.04978 -0.12948 33 12 O 1S 0.15032 0.10066 -0.08342 -0.14698 0.22423 34 1PX 0.02077 -0.00337 -0.03730 -0.03396 -0.03595 35 1PY -0.06709 -0.04476 0.03204 0.06144 -0.14305 36 1PZ 0.00266 0.00180 -0.01530 -0.01224 0.00089 37 13 O 1S -0.01890 -0.02333 0.09285 -0.26082 -0.22067 38 1PX 0.02587 -0.05650 0.02450 0.01440 0.07534 39 1PY 0.19753 -0.35953 0.10889 -0.06741 0.12822 40 1PZ 0.00050 -0.01408 0.00439 0.01442 0.09869 41 14 O 1S 0.01098 -0.05274 -0.23534 -0.11810 0.16868 42 1PX 0.28493 0.18892 0.14419 0.00073 0.14101 43 1PY -0.12377 -0.06893 -0.05843 -0.02633 0.05934 44 1PZ 0.10461 0.07449 0.05845 -0.00853 0.08136 45 15 C 1S 0.36680 0.27635 0.44125 0.17485 -0.11942 46 1PX -0.01008 0.01210 0.08281 0.04631 -0.05040 47 1PY 0.04177 0.01382 -0.05292 -0.04464 0.11024 48 1PZ -0.00360 0.00558 0.03157 0.01500 -0.00878 49 16 H 1S 0.16859 0.13240 0.22493 0.08986 -0.04839 50 17 H 1S 0.15230 0.12018 0.21286 0.08994 -0.07945 51 18 H 1S 0.14993 0.11691 0.20774 0.09031 -0.09398 52 19 C 1S -0.20957 0.44475 -0.23656 0.37071 0.16601 53 1PX 0.00707 -0.01532 0.00853 0.00214 0.02764 54 1PY -0.02313 0.01301 0.03931 -0.12199 -0.12275 55 1PZ 0.01920 -0.03373 0.00037 0.03254 0.08175 56 20 H 1S -0.08495 0.18403 -0.10796 0.18551 0.11663 57 21 H 1S -0.09516 0.21046 -0.12045 0.19102 0.07424 58 22 H 1S -0.08392 0.18719 -0.10713 0.18649 0.11205 11 12 13 14 15 O O O O O Eigenvalues -- -0.75738 -0.70647 -0.65644 -0.65534 -0.62478 1 1 C 1S -0.17120 0.14768 0.12677 -0.03356 -0.05328 2 1PX -0.03232 0.14911 0.27694 -0.07476 -0.03391 3 1PY -0.14567 -0.09561 0.06981 -0.08015 -0.15147 4 1PZ -0.17955 0.06855 0.10826 -0.23876 -0.03711 5 2 C 1S 0.27821 -0.11103 0.00755 0.07122 -0.01667 6 1PX -0.13192 0.00636 0.17074 -0.11902 -0.04049 7 1PY 0.04834 0.12678 -0.02973 0.28413 -0.01779 8 1PZ -0.18566 0.19193 0.00260 -0.13174 0.23556 9 3 C 1S 0.08011 0.24674 0.13563 0.00241 0.04138 10 1PX 0.05802 -0.09771 -0.32045 0.03684 0.06359 11 1PY 0.04893 -0.07347 0.07191 0.08589 0.12753 12 1PZ -0.10978 -0.01644 -0.26686 -0.17471 -0.07345 13 4 C 1S -0.13412 -0.26711 -0.02099 -0.06700 -0.00851 14 1PX -0.06621 0.00459 -0.11442 0.04876 -0.07333 15 1PY -0.11597 -0.24961 0.17392 -0.09815 -0.11402 16 1PZ -0.10893 -0.01069 -0.03936 -0.13805 -0.06917 17 5 H 1S -0.18384 0.14393 0.24622 -0.16334 -0.08435 18 6 H 1S 0.25804 -0.15301 -0.01491 0.14406 -0.14150 19 7 H 1S 0.05993 0.16325 0.33445 0.06370 0.02720 20 8 H 1S -0.11804 -0.27556 0.11886 -0.10875 -0.05903 21 9 C 1S -0.21848 -0.01458 -0.00083 -0.11149 0.02491 22 1PX -0.14713 0.13432 -0.08782 0.33792 -0.17445 23 1PY -0.00501 -0.04339 0.08790 -0.06408 -0.02604 24 1PZ -0.10660 0.12164 -0.05805 0.03790 0.34599 25 10 C 1S -0.16456 -0.11152 -0.11354 -0.06814 -0.07444 26 1PX 0.05205 0.03081 -0.22211 -0.08665 0.09922 27 1PY 0.02197 0.27579 -0.10953 -0.20784 -0.18132 28 1PZ 0.03009 0.01747 -0.06456 -0.04053 -0.06877 29 11 O 1S 0.16606 0.17194 0.23402 0.09034 0.07217 30 1PX 0.04938 0.05427 -0.11264 -0.04985 0.12230 31 1PY -0.00140 0.14893 -0.14603 -0.18302 -0.17466 32 1PZ 0.11469 0.16236 0.23822 0.08218 0.05251 33 12 O 1S 0.20082 0.02510 0.08641 0.10594 -0.02582 34 1PX -0.11668 0.09314 -0.08742 0.23720 -0.16304 35 1PY -0.12795 -0.04599 -0.04706 -0.19237 0.01764 36 1PZ -0.08548 0.07628 -0.06397 0.00595 0.32485 37 13 O 1S 0.13480 0.19565 -0.03755 -0.08249 -0.05095 38 1PX -0.04280 -0.15199 -0.07548 0.04698 0.19482 39 1PY -0.12158 -0.21032 0.23253 0.16692 0.05250 40 1PZ -0.11760 -0.25497 0.05616 0.14668 0.07086 41 14 O 1S 0.25499 -0.09226 0.06121 -0.11679 0.00350 42 1PX 0.31656 -0.17320 0.06208 -0.24590 -0.12228 43 1PY 0.09609 -0.04282 0.15193 -0.14566 -0.02230 44 1PZ 0.09905 -0.01794 0.02367 -0.18740 0.41101 45 15 C 1S -0.12525 0.02915 0.02136 0.01210 -0.00301 46 1PX -0.05696 0.00449 0.08422 -0.04281 -0.11934 47 1PY 0.21803 -0.11960 0.05571 -0.23980 0.02286 48 1PZ -0.02488 0.01891 0.03123 -0.07813 0.29507 49 16 H 1S -0.02421 -0.01929 0.07806 -0.10417 -0.03197 50 17 H 1S -0.11970 0.05632 -0.00322 0.04162 0.17437 51 18 H 1S -0.13420 0.05459 -0.02109 0.14265 -0.16365 52 19 C 1S -0.08270 -0.03905 0.05018 0.02434 -0.00787 53 1PX -0.01144 -0.07438 -0.02812 0.02583 0.15197 54 1PY 0.07475 0.07310 -0.12572 -0.05690 0.00054 55 1PZ -0.08120 -0.17988 0.13510 0.15667 0.08525 56 20 H 1S -0.08180 -0.10882 0.11921 0.10426 0.01867 57 21 H 1S -0.02751 0.05432 0.02249 -0.04203 -0.09918 58 22 H 1S -0.05021 -0.06616 0.03057 0.02782 0.08739 16 17 18 19 20 O O O O O Eigenvalues -- -0.62240 -0.60485 -0.59575 -0.58264 -0.55205 1 1 C 1S 0.08791 -0.00994 0.05694 0.05034 0.03606 2 1PX -0.07760 -0.03561 0.11646 0.23179 -0.13010 3 1PY 0.10533 0.09983 -0.03776 0.11498 0.32606 4 1PZ 0.04047 0.07221 0.08382 0.03438 0.17010 5 2 C 1S -0.06018 -0.03687 -0.09094 0.09098 -0.11402 6 1PX -0.12503 -0.03116 0.04834 -0.02466 -0.10866 7 1PY 0.00606 -0.08575 -0.01126 0.06130 -0.12539 8 1PZ -0.07915 -0.05650 0.11537 -0.24885 -0.34554 9 3 C 1S 0.02117 -0.01714 0.13738 0.01797 0.06253 10 1PX 0.00877 0.05653 -0.00593 -0.17467 0.06245 11 1PY -0.07570 -0.15887 0.21334 -0.06772 -0.03663 12 1PZ -0.08878 -0.00887 -0.10324 -0.20031 -0.04202 13 4 C 1S -0.05234 0.03727 -0.06995 -0.03790 -0.02277 14 1PX 0.17087 0.07248 -0.09503 -0.06340 0.25135 15 1PY -0.07116 0.10840 -0.21976 0.29704 -0.19876 16 1PZ 0.00525 0.04642 -0.08335 -0.03673 0.02887 17 5 H 1S 0.04209 0.02996 0.11220 0.17704 0.10814 18 6 H 1S 0.04523 0.02525 -0.12060 0.22445 0.18991 19 7 H 1S 0.04555 -0.03579 0.12256 0.18446 0.01925 20 8 H 1S -0.11128 0.07317 -0.15707 0.18584 -0.21060 21 9 C 1S 0.09090 -0.01732 0.03494 -0.06142 0.01129 22 1PX -0.02985 0.04581 0.00870 0.05569 0.06472 23 1PY -0.24357 0.06882 -0.01478 -0.05989 -0.01233 24 1PZ -0.07210 -0.04736 -0.13962 0.05063 -0.11363 25 10 C 1S -0.05774 -0.01259 -0.03890 0.05635 -0.01947 26 1PX -0.01105 0.28331 0.15439 0.10929 0.00933 27 1PY -0.02243 0.01559 -0.19224 -0.00151 -0.00325 28 1PZ -0.10569 -0.22773 0.05728 0.08928 -0.01336 29 11 O 1S 0.17240 0.20939 -0.11553 -0.15293 0.02101 30 1PX 0.04890 0.35308 0.10105 0.03063 0.00827 31 1PY -0.06945 -0.03616 -0.16586 0.04302 -0.04625 32 1PZ 0.18211 0.16071 -0.17054 -0.24212 0.04232 33 12 O 1S -0.38654 0.08494 -0.06356 -0.00888 -0.02335 34 1PX 0.11171 -0.02936 0.02194 0.07530 0.03089 35 1PY 0.42932 -0.11507 0.11035 -0.05715 0.07890 36 1PZ 0.03965 -0.07204 -0.12093 0.06493 -0.16875 37 13 O 1S 0.01285 0.05945 -0.12177 -0.04911 -0.04555 38 1PX 0.01938 0.38035 0.26684 0.12929 0.00187 39 1PY 0.14136 0.12821 -0.25215 -0.24025 -0.09834 40 1PZ -0.05351 -0.29974 0.20291 -0.02961 0.10993 41 14 O 1S -0.09353 0.03099 0.01035 -0.07563 0.09107 42 1PX 0.25508 -0.06891 0.13783 -0.02970 -0.17767 43 1PY -0.33727 0.09181 0.05306 -0.24117 0.23418 44 1PZ 0.02764 -0.13477 -0.21478 0.15024 0.08756 45 15 C 1S -0.08245 0.02372 -0.00038 -0.02494 0.01590 46 1PX -0.22477 0.09886 0.13426 -0.28643 0.10424 47 1PY 0.17572 -0.08283 0.07295 -0.06862 -0.04968 48 1PZ -0.12571 -0.06178 -0.21521 0.08912 0.39236 49 16 H 1S -0.11947 0.03322 0.08182 -0.19547 0.09236 50 17 H 1S -0.12341 -0.01498 -0.16846 0.11364 0.23467 51 18 H 1S -0.07446 0.08556 0.08296 -0.04575 -0.16274 52 19 C 1S 0.04099 0.04381 -0.05532 -0.03091 -0.00938 53 1PX -0.00667 0.30228 0.22303 0.11774 -0.02265 54 1PY -0.10823 -0.20009 0.24735 0.12729 0.12776 55 1PZ 0.04619 -0.13655 0.04797 -0.16950 0.08739 56 20 H 1S 0.05596 -0.11754 -0.05410 -0.15430 0.05249 57 21 H 1S 0.04000 0.02350 -0.22279 -0.03533 -0.07852 58 22 H 1S 0.02762 0.25730 0.04762 0.03689 -0.05641 21 22 23 24 25 O O O O O Eigenvalues -- -0.53624 -0.52485 -0.52100 -0.51598 -0.50177 1 1 C 1S 0.02025 -0.00853 0.00533 -0.01590 0.03305 2 1PX -0.05257 -0.04631 -0.14091 0.12129 -0.32927 3 1PY -0.02261 0.10220 0.09495 -0.16490 -0.02762 4 1PZ -0.23446 0.06875 -0.02763 -0.13536 -0.19778 5 2 C 1S -0.03276 0.00428 0.01574 0.05372 -0.03609 6 1PX -0.03830 -0.13251 -0.04378 0.02139 0.06639 7 1PY 0.24156 -0.08588 -0.01388 0.19503 -0.01645 8 1PZ 0.01232 -0.07428 -0.09679 0.08518 0.28296 9 3 C 1S -0.04144 0.02749 -0.00689 -0.00350 -0.00166 10 1PX -0.09161 0.00024 -0.09457 -0.02338 -0.21307 11 1PY -0.01574 -0.16557 -0.14573 -0.19644 -0.22141 12 1PZ -0.22138 -0.14417 0.01573 0.13927 -0.23403 13 4 C 1S -0.02542 -0.01512 -0.00231 -0.00938 0.00096 14 1PX 0.10710 0.11565 0.17453 -0.13967 0.34599 15 1PY 0.12172 0.13353 0.05400 0.23650 0.16041 16 1PZ -0.11525 0.01140 0.07696 0.03223 0.03648 17 5 H 1S -0.12667 0.02934 -0.06283 -0.04715 -0.26593 18 6 H 1S -0.00753 0.08714 0.07876 -0.03246 -0.23385 19 7 H 1S 0.13538 0.07977 0.02837 -0.07559 0.22210 20 8 H 1S 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57 21 H 1S -0.00995 0.12900 -0.01109 0.01954 0.00087 58 22 H 1S -0.02682 0.00134 -0.04547 -0.00937 -0.00530 51 52 53 54 55 V V V V V Eigenvalues -- 0.19160 0.19231 0.19954 0.20240 0.20351 1 1 C 1S 0.00508 0.06020 -0.10997 0.01813 -0.00908 2 1PX -0.00200 -0.04127 0.09366 0.02902 0.00432 3 1PY -0.01577 0.02827 0.12594 0.02406 0.01132 4 1PZ -0.01864 -0.00038 0.09374 0.03590 0.00826 5 2 C 1S -0.02094 -0.04321 0.08728 0.02133 0.01097 6 1PX -0.02407 0.01289 -0.00730 -0.00663 0.00456 7 1PY -0.00997 -0.01578 0.07498 0.00706 0.00569 8 1PZ -0.01648 0.01303 0.07944 -0.00655 0.00948 9 3 C 1S 0.00758 -0.36955 -0.08025 -0.05770 -0.02180 10 1PX -0.01263 0.33487 -0.09216 0.03719 0.00231 11 1PY 0.00674 0.00210 0.03623 0.02034 0.00690 12 1PZ -0.00919 0.29508 -0.05799 0.03532 0.00771 13 4 C 1S -0.01656 -0.04980 -0.25736 -0.02718 -0.01494 14 1PX 0.00960 -0.09656 0.21345 0.01082 0.01070 15 1PY -0.01733 -0.01253 -0.53384 -0.04743 -0.03319 16 1PZ 0.00402 -0.05198 -0.02496 -0.00871 -0.00355 17 5 H 1S 0.01209 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0.00000 0.00000 0.83712 Gross orbital populations: 1 1 1 C 1S 1.12676 2 1PX 0.99583 3 1PY 0.94241 4 1PZ 0.98521 5 2 C 1S 1.15136 6 1PX 0.99927 7 1PY 0.99670 8 1PZ 1.10962 9 3 C 1S 1.14224 10 1PX 1.05498 11 1PY 0.97558 12 1PZ 1.05121 13 4 C 1S 1.12529 14 1PX 0.97622 15 1PY 1.03283 16 1PZ 0.99056 17 5 H 1S 0.82337 18 6 H 1S 0.79900 19 7 H 1S 0.82071 20 8 H 1S 0.83068 21 9 C 1S 1.09742 22 1PX 0.77159 23 1PY 0.83614 24 1PZ 0.67974 25 10 C 1S 1.08585 26 1PX 0.68492 27 1PY 0.81594 28 1PZ 0.78841 29 11 O 1S 1.85198 30 1PX 1.54960 31 1PY 1.79926 32 1PZ 1.30504 33 12 O 1S 1.85160 34 1PX 1.77372 35 1PY 1.32361 36 1PZ 1.55821 37 13 O 1S 1.84988 38 1PX 1.76594 39 1PY 1.27426 40 1PZ 1.54833 41 14 O 1S 1.84987 42 1PX 1.35040 43 1PY 1.47450 44 1PZ 1.75635 45 15 C 1S 1.10518 46 1PX 0.95254 47 1PY 0.98770 48 1PZ 1.13163 49 16 H 1S 0.84340 50 17 H 1S 0.85092 51 18 H 1S 0.84823 52 19 C 1S 1.10771 53 1PX 1.16351 54 1PY 0.78201 55 1PZ 1.12274 56 20 H 1S 0.84815 57 21 H 1S 0.84674 58 22 H 1S 0.83712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.050215 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256952 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.224002 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124908 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823370 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.799005 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 0.820708 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830684 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.384886 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.375110 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.505884 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.507142 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.438411 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.431132 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177052 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843402 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850916 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848231 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 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 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.175970 0.000000 0.000000 0.000000 20 H 0.000000 0.848155 0.000000 0.000000 21 H 0.000000 0.000000 0.846745 0.000000 22 H 0.000000 0.000000 0.000000 0.837120 Mulliken charges: 1 1 C -0.050215 2 C -0.256952 3 C -0.224002 4 C -0.124908 5 H 0.176630 6 H 0.200995 7 H 0.179292 8 H 0.169316 9 C 0.615114 10 C 0.624890 11 O -0.505884 12 O -0.507142 13 O -0.438411 14 O -0.431132 15 C -0.177052 16 H 0.156598 17 H 0.149084 18 H 0.151769 19 C -0.175970 20 H 0.151845 21 H 0.153255 22 H 0.162880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126415 2 C -0.055957 3 C -0.044710 4 C 0.044408 9 C 0.615114 10 C 0.624890 11 O -0.505884 12 O -0.507142 13 O -0.438411 14 O -0.431132 15 C 0.280399 19 C 0.292010 APT charges: 1 1 C -0.050215 2 C -0.256952 3 C -0.224002 4 C -0.124908 5 H 0.176630 6 H 0.200995 7 H 0.179292 8 H 0.169316 9 C 0.615114 10 C 0.624890 11 O -0.505884 12 O -0.507142 13 O -0.438411 14 O -0.431132 15 C -0.177052 16 H 0.156598 17 H 0.149084 18 H 0.151769 19 C -0.175970 20 H 0.151845 21 H 0.153255 22 H 0.162880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.126415 2 C -0.055957 3 C -0.044710 4 C 0.044408 9 C 0.615114 10 C 0.624890 11 O -0.505884 12 O -0.507142 13 O -0.438411 14 O -0.431132 15 C 0.280399 19 C 0.292010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9071 Y= 1.5775 Z= -1.3016 Tot= 2.2373 N-N= 4.279388057438D+02 E-N=-7.714285505045D+02 KE=-3.959046834318D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185209 -0.986848 2 O -1.179013 -0.986693 3 O -1.125889 -0.949783 4 O -1.116277 -0.933102 5 O -1.113862 -1.040159 6 O -0.992497 -0.936968 7 O -0.962572 -0.910250 8 O -0.901313 -0.887085 9 O -0.866147 -0.848870 10 O -0.796941 -0.743244 11 O -0.757379 -0.689105 12 O -0.706469 -0.642415 13 O -0.656441 -0.601786 14 O -0.655340 -0.561114 15 O -0.624780 -0.528243 16 O -0.622395 -0.491708 17 O -0.604847 -0.501438 18 O -0.595748 -0.517773 19 O -0.582644 -0.527939 20 O -0.552053 -0.504012 21 O -0.536240 -0.483517 22 O -0.524846 -0.470264 23 O -0.521005 -0.449667 24 O -0.515981 -0.461905 25 O -0.501771 -0.466393 26 O -0.481715 -0.393091 27 O -0.474822 -0.403531 28 O -0.421574 -0.290784 29 O -0.417580 -0.292027 30 O -0.411257 -0.288291 31 O -0.406588 -0.273683 32 O -0.389344 -0.366861 33 O -0.377504 -0.366683 34 V -0.042795 -0.302835 35 V -0.006884 -0.283247 36 V 0.027841 -0.216248 37 V 0.037683 -0.217256 38 V 0.045695 -0.198905 39 V 0.051368 -0.201993 40 V 0.103899 -0.182525 41 V 0.112890 -0.177763 42 V 0.123936 -0.133542 43 V 0.129426 -0.131757 44 V 0.132462 -0.156411 45 V 0.142294 -0.175090 46 V 0.163648 -0.187118 47 V 0.166022 -0.108853 48 V 0.171826 -0.138596 49 V 0.178520 -0.274526 50 V 0.190034 -0.248158 51 V 0.191604 -0.231024 52 V 0.192313 -0.228927 53 V 0.199541 -0.234555 54 V 0.202400 -0.235804 55 V 0.203508 -0.253822 56 V 0.205162 -0.252185 57 V 0.205902 -0.266519 58 V 0.217991 -0.275226 Total kinetic energy from orbitals=-3.959046834318D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.903 3.599 77.812 14.978 12.248 48.946 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035689010 0.009774189 -0.006224297 2 6 0.026207202 -0.002385935 -0.001387894 3 6 -0.016541597 0.022341118 0.010010994 4 6 0.026034056 -0.029729011 -0.002392669 5 1 -0.000004552 -0.000004184 -0.000008883 6 1 -0.000004622 0.000005466 0.000002464 7 1 0.000005841 -0.000003212 0.000001162 8 1 -0.000000973 -0.000006969 -0.000000606 9 6 -0.000023314 -0.000012633 -0.000008908 10 6 -0.000005969 0.000000225 -0.000009433 11 8 0.000001277 -0.000001131 0.000003904 12 8 0.000008576 0.000010360 0.000004008 13 8 0.000010304 0.000009665 0.000003470 14 8 0.000012818 -0.000001663 0.000006383 15 6 -0.000009431 0.000009600 -0.000002921 16 1 0.000001439 -0.000000988 0.000000133 17 1 0.000000797 0.000000056 0.000001324 18 1 0.000001357 -0.000001719 -0.000000350 19 6 -0.000011987 -0.000004428 -0.000002939 20 1 0.000002301 -0.000001188 0.000001640 21 1 0.000000266 0.000002395 0.000002505 22 1 0.000005223 -0.000000012 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.035689010 RMS 0.008296313 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045246004 RMS 0.008901620 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.22056 0.00023 0.00132 0.00190 0.00628 Eigenvalues --- 0.01298 0.01426 0.01549 0.02216 0.02791 Eigenvalues --- 0.03754 0.04904 0.05262 0.05540 0.05995 Eigenvalues --- 0.06014 0.06044 0.06104 0.06823 0.08485 Eigenvalues --- 0.08788 0.10302 0.10334 0.11368 0.11444 Eigenvalues --- 0.13250 0.13432 0.14080 0.14290 0.14379 Eigenvalues --- 0.14810 0.14874 0.15203 0.17374 0.18056 Eigenvalues --- 0.19861 0.21457 0.21916 0.22676 0.25844 Eigenvalues --- 0.25879 0.26243 0.26277 0.26321 0.26651 Eigenvalues --- 0.27219 0.27595 0.27695 0.29474 0.35812 Eigenvalues --- 0.36048 0.39474 0.39631 0.42685 0.50158 Eigenvalues --- 0.51071 0.59346 0.82361 0.91152 0.91649 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 R6 1 0.35195 0.34298 -0.32719 0.31981 -0.26259 D1 R1 D16 D3 A3 1 -0.25931 -0.25259 -0.25162 -0.21868 -0.18565 RFO step: Lambda0=9.234725233D-03 Lambda=-1.34140635D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06390401 RMS(Int)= 0.00235036 Iteration 2 RMS(Cart)= 0.00448522 RMS(Int)= 0.00008714 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00008690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 0.00299 0.00000 0.04558 0.04558 2.69120 R2 2.74010 -0.01216 0.00000 -0.13420 -0.13420 2.60590 R3 2.02902 -0.00001 0.00000 0.00819 0.00819 2.03721 R4 2.07471 0.00000 0.00000 -0.00205 -0.00205 2.07266 R5 2.81508 -0.00001 0.00000 -0.00615 -0.00615 2.80893 R6 2.68341 -0.01394 0.00000 0.01437 0.01437 2.69778 R7 2.07394 -0.00001 0.00000 -0.00365 -0.00365 2.07029 R8 2.80522 0.00000 0.00000 0.00099 0.00099 2.80621 R9 2.01950 -0.00001 0.00000 0.01119 0.01119 2.03069 R10 2.28417 -0.00001 0.00000 0.00035 0.00035 2.28453 R11 2.60462 0.00001 0.00000 -0.00040 -0.00040 2.60422 R12 2.28467 0.00000 0.00000 -0.00077 -0.00077 2.28391 R13 2.60762 -0.00001 0.00000 0.00064 0.00064 2.60826 R14 2.74902 0.00000 0.00000 -0.00042 -0.00042 2.74861 R15 2.74696 -0.00001 0.00000 0.00039 0.00039 2.74734 R16 2.06898 0.00000 0.00000 0.00015 0.00015 2.06913 R17 2.06844 0.00000 0.00000 0.00017 0.00017 2.06861 R18 2.06933 0.00000 0.00000 -0.00005 -0.00005 2.06928 R19 2.06849 0.00000 0.00000 0.00008 0.00008 2.06856 R20 2.06714 0.00000 0.00000 0.00025 0.00025 2.06738 R21 2.07637 0.00000 0.00000 -0.00071 -0.00071 2.07565 A1 1.77102 0.04469 0.00000 0.02573 0.02572 1.79675 A2 2.24327 -0.02130 0.00000 -0.04363 -0.04363 2.19965 A3 2.25842 -0.02238 0.00000 0.01677 0.01676 2.27517 A4 2.17856 0.00000 0.00000 -0.03802 -0.03807 2.14049 A5 2.10413 -0.00001 0.00000 0.00955 0.00938 2.11351 A6 1.94469 0.00001 0.00000 0.01769 0.01743 1.96213 A7 2.08275 0.00001 0.00000 0.01085 0.01077 2.09352 A8 2.17402 -0.00001 0.00000 -0.02873 -0.02880 2.14522 A9 1.96830 0.00000 0.00000 0.01137 0.01131 1.97960 A10 1.77090 0.04525 0.00000 0.02976 0.02976 1.80066 A11 2.25929 -0.02262 0.00000 0.01063 0.01066 2.26994 A12 2.23874 -0.02138 0.00000 -0.03948 -0.03950 2.19924 A13 2.24328 0.00001 0.00000 0.00182 0.00181 2.24510 A14 1.91226 -0.00001 0.00000 -0.00208 -0.00208 1.91018 A15 2.12747 0.00000 0.00000 0.00020 0.00020 2.12767 A16 2.27086 0.00000 0.00000 0.00433 0.00431 2.27517 A17 1.87494 0.00000 0.00000 -0.00351 -0.00354 1.87140 A18 2.13577 0.00000 0.00000 -0.00012 -0.00015 2.13562 A19 2.02987 0.00000 0.00000 0.00107 0.00107 2.03094 A20 2.03598 0.00000 0.00000 -0.00117 -0.00117 2.03481 A21 1.79094 0.00000 0.00000 -0.00073 -0.00073 1.79020 A22 1.89705 0.00000 0.00000 -0.00036 -0.00036 1.89669 A23 1.92485 0.00000 0.00000 0.00047 0.00047 1.92532 A24 1.95542 0.00000 0.00000 -0.00009 -0.00009 1.95533 A25 1.95606 0.00000 0.00000 0.00027 0.00027 1.95633 A26 1.93387 0.00000 0.00000 0.00036 0.00036 1.93423 A27 1.93054 0.00000 0.00000 -0.00002 -0.00002 1.93052 A28 1.79400 0.00000 0.00000 -0.00022 -0.00022 1.79379 A29 1.87614 0.00000 0.00000 0.00047 0.00047 1.87661 A30 1.95894 0.00000 0.00000 -0.00011 -0.00011 1.95883 A31 1.94185 0.00000 0.00000 0.00052 0.00052 1.94237 A32 1.95530 0.00000 0.00000 -0.00067 -0.00067 1.95463 D1 0.90467 -0.00310 0.00000 0.13482 0.13453 1.03921 D2 -2.62042 -0.00310 0.00000 0.10328 0.10345 -2.51697 D3 -2.38204 0.00310 0.00000 0.13017 0.12999 -2.25205 D4 0.37605 0.00310 0.00000 0.09863 0.09891 0.47496 D5 0.42001 0.01140 0.00000 -0.05794 -0.05790 0.36211 D6 -2.54990 0.00457 0.00000 -0.05947 -0.05961 -2.60951 D7 -2.57466 0.00491 0.00000 -0.04606 -0.04591 -2.62057 D8 0.73862 -0.00192 0.00000 -0.04758 -0.04763 0.69099 D9 2.48625 0.00000 0.00000 0.01784 0.01806 2.50431 D10 -0.67517 0.00000 0.00000 0.01439 0.01462 -0.66055 D11 -0.99161 0.00000 0.00000 -0.02115 -0.02138 -1.01299 D12 2.13016 0.00000 0.00000 -0.02460 -0.02482 2.10534 D13 -2.48204 -0.00321 0.00000 0.08579 0.08589 -2.39616 D14 0.49071 0.00321 0.00000 0.09409 0.09399 0.58470 D15 1.04586 -0.00321 0.00000 0.10369 0.10379 1.14965 D16 -2.26458 0.00321 0.00000 0.11199 0.11190 -2.15268 D17 0.25076 0.00000 0.00000 -0.04428 -0.04427 0.20648 D18 -2.95203 0.00000 0.00000 -0.03117 -0.03115 -2.98318 D19 -2.52660 0.00000 0.00000 -0.02800 -0.02802 -2.55462 D20 0.55381 0.00000 0.00000 -0.01489 -0.01490 0.53891 D21 3.11766 0.00000 0.00000 0.00319 0.00318 3.12085 D22 -0.04219 0.00000 0.00000 0.00004 0.00004 -0.04216 D23 2.98276 0.00000 0.00000 -0.00936 -0.00935 2.97342 D24 -0.21423 0.00000 0.00000 0.00271 0.00269 -0.21154 D25 0.79009 0.00000 0.00000 -0.00223 -0.00223 0.78785 D26 2.88449 0.00000 0.00000 -0.00249 -0.00249 2.88200 D27 -1.33311 0.00000 0.00000 -0.00316 -0.00316 -1.33627 D28 2.93833 0.00000 0.00000 0.00024 0.00024 2.93858 D29 -1.27157 0.00000 0.00000 -0.00039 -0.00039 -1.27196 D30 0.85169 0.00000 0.00000 0.00012 0.00012 0.85180 Item Value Threshold Converged? Maximum Force 0.045246 0.000450 NO RMS Force 0.008902 0.000300 NO Maximum Displacement 0.224009 0.001800 NO RMS Displacement 0.064713 0.001200 NO Predicted change in Energy=-2.579303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429323 2.069531 0.125130 2 6 0 0.471130 0.953974 -0.759122 3 6 0 -1.556431 1.296766 -0.419268 4 6 0 -0.890557 2.464006 0.062619 5 1 0 1.223105 2.389005 0.780892 6 1 0 0.205971 1.030244 -1.820656 7 1 0 -2.332693 1.387602 -1.186988 8 1 0 -1.326639 3.439940 0.172808 9 6 0 1.337944 -0.219436 -0.474166 10 6 0 -1.643564 0.037018 0.362151 11 8 0 -1.384069 -0.184266 1.521628 12 8 0 1.117005 -1.389502 -0.683020 13 8 0 -2.163877 -0.928500 -0.475754 14 8 0 2.527419 0.210897 0.072739 15 6 0 3.486104 -0.819291 0.437793 16 1 0 4.394765 -0.240618 0.633632 17 1 0 3.124721 -1.332346 1.334707 18 1 0 3.617909 -1.525825 -0.388341 19 6 0 -2.134468 -2.296275 0.018103 20 1 0 -2.470625 -2.337421 1.059032 21 1 0 -2.820856 -2.812889 -0.659278 22 1 0 -1.103772 -2.662232 -0.082888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424120 0.000000 3 C 2.199262 2.084229 0.000000 4 C 1.378985 2.193091 1.427604 0.000000 5 H 1.078044 2.235269 3.218570 2.233631 0.000000 6 H 2.217224 1.096804 2.267373 2.608595 3.106259 7 H 3.132955 2.869237 1.095549 2.190872 4.185577 8 H 2.227935 3.206321 2.235298 1.074596 2.824079 9 C 2.534584 1.486424 3.267918 3.529194 2.896951 10 C 2.912756 2.563199 1.484982 2.558713 3.731619 11 O 3.212196 3.152646 2.447497 3.063594 3.737348 12 O 3.618138 2.432042 3.799061 4.408606 4.053568 13 O 4.009231 3.250733 2.307377 3.663371 4.904757 14 O 2.803440 2.339334 4.254294 4.093796 2.635692 15 C 4.217459 3.696910 5.535288 5.484155 3.941072 16 H 4.617369 4.331481 6.236095 5.964534 4.122624 17 H 4.505665 4.080800 5.648171 5.670357 4.215603 18 H 4.832941 4.023568 5.894215 6.037249 4.735830 19 C 5.064063 4.237610 3.665428 4.920322 5.814378 20 H 5.357527 4.774190 4.028453 5.152005 6.005007 21 H 5.917515 5.003638 4.306465 5.665052 6.744436 22 H 4.978276 4.001819 3.998964 5.132733 5.628097 6 7 8 9 10 6 H 0.000000 7 H 2.640843 0.000000 8 H 3.482732 2.659564 0.000000 9 C 2.157799 4.069921 4.572703 0.000000 10 C 3.028518 2.167673 3.422890 3.107183 0.000000 11 O 3.895398 3.272194 3.867491 3.375469 1.208591 12 O 2.824778 4.457209 5.479722 1.208921 3.278427 13 O 3.355833 2.428720 4.494983 3.572887 1.380230 14 O 3.105704 5.156766 5.028966 1.378094 4.184626 15 C 4.390973 6.431849 6.432244 2.409582 5.201200 16 H 5.018428 7.157125 6.818602 3.251434 6.050802 17 H 4.904819 6.598517 6.628675 2.775458 5.055449 18 H 4.497370 6.673496 7.030097 2.629117 5.539748 19 C 4.463677 3.881042 5.794885 4.075934 2.409068 20 H 5.176672 4.351945 5.955838 4.619714 2.609144 21 H 5.027937 4.261561 6.482509 4.904680 3.248277 22 H 4.285983 4.373836 6.111592 3.475965 2.788438 11 12 13 14 15 11 O 0.000000 12 O 3.545200 0.000000 13 O 2.269696 3.319589 0.000000 14 O 4.189890 2.263121 4.858738 0.000000 15 C 5.029567 2.682162 5.724402 1.453832 0.000000 16 H 5.846934 3.714461 6.687279 2.001361 1.094934 17 H 4.656417 2.847001 5.604474 2.081089 1.094659 18 H 5.519742 2.521891 5.813216 2.101896 1.095016 19 C 2.698938 3.447592 1.454499 5.293590 5.826530 20 H 2.455743 4.099316 2.105878 5.696240 6.178453 21 H 3.705451 4.187284 2.004052 6.187341 6.704905 22 H 2.965359 2.629041 2.069781 4.632995 4.973379 16 17 18 19 20 16 H 0.000000 17 H 1.815596 0.000000 18 H 1.816506 1.802655 0.000000 19 C 6.872808 5.506512 5.817957 0.000000 20 H 7.191045 5.691579 6.310612 1.094637 0.000000 21 H 7.768744 6.443437 6.571730 1.094013 1.816954 22 H 6.050746 4.653851 4.866107 1.098389 1.810462 21 22 21 H 0.000000 22 H 1.817499 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.482762 2.057171 0.142845 2 6 0 0.499497 0.944458 -0.745809 3 6 0 -1.519995 1.342229 -0.418024 4 6 0 -0.825173 2.488513 0.073209 5 1 0 1.280666 2.351760 0.805224 6 1 0 0.243763 1.032366 -1.808753 7 1 0 -2.288207 1.457751 -1.190508 8 1 0 -1.234662 3.475765 0.184607 9 6 0 1.331367 -0.253785 -0.460039 10 6 0 -1.647447 0.082256 0.357473 11 8 0 -1.402075 -0.150845 1.517709 12 8 0 1.079370 -1.416390 -0.675296 13 8 0 -2.188741 -0.865004 -0.487946 14 8 0 2.528625 0.141034 0.096590 15 6 0 3.455771 -0.916926 0.463671 16 1 0 4.378837 -0.364586 0.667999 17 1 0 3.074179 -1.423327 1.355985 18 1 0 3.573456 -1.623520 -0.364541 19 6 0 -2.200757 -2.235048 0.000319 20 1 0 -2.544975 -2.271011 1.038803 21 1 0 -2.896652 -2.729604 -0.683794 22 1 0 -1.179985 -2.629167 -0.095347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905913 0.7591233 0.5546530 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7562645469 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.002975 0.001357 0.012991 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150979461312 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007554059 -0.002898185 0.002648532 2 6 0.000423781 -0.000627601 -0.001298848 3 6 -0.001009986 0.000443622 0.001576099 4 6 -0.007996934 0.001623883 -0.003254072 5 1 0.001224472 0.001434173 -0.001487229 6 1 0.001013662 0.000451015 -0.000059514 7 1 0.001088239 -0.000276841 -0.001024279 8 1 -0.000789545 -0.000059213 0.002254109 9 6 -0.000921252 -0.000367834 0.000534750 10 6 -0.000946509 0.000422927 0.000141280 11 8 0.000401445 -0.000138301 -0.000107070 12 8 -0.000107825 0.000036533 0.000022265 13 8 0.000060687 -0.000053460 0.000062324 14 8 0.000029537 0.000000643 -0.000004924 15 6 0.000007463 0.000017106 -0.000016452 16 1 0.000000238 -0.000006470 0.000003647 17 1 -0.000000356 0.000001333 0.000000172 18 1 -0.000002817 -0.000000283 0.000001763 19 6 0.000046290 0.000051332 -0.000059646 20 1 0.000014781 -0.000008005 0.000014528 21 1 -0.000017413 -0.000014885 0.000015811 22 1 -0.000072019 -0.000031489 0.000036756 ------------------------------------------------------------------- Cartesian Forces: Max 0.007996934 RMS 0.001620119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009401896 RMS 0.001107330 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.22201 0.00023 0.00132 0.00191 0.00632 Eigenvalues --- 0.01202 0.01336 0.01547 0.02201 0.02785 Eigenvalues --- 0.03754 0.04901 0.05261 0.05568 0.05994 Eigenvalues --- 0.06014 0.06044 0.06105 0.06729 0.08499 Eigenvalues --- 0.08987 0.10301 0.10334 0.11368 0.11443 Eigenvalues --- 0.13254 0.13425 0.14085 0.14290 0.14381 Eigenvalues --- 0.14815 0.14874 0.15210 0.17370 0.17970 Eigenvalues --- 0.19733 0.21458 0.21902 0.22681 0.25847 Eigenvalues --- 0.25879 0.26256 0.26281 0.26440 0.26688 Eigenvalues --- 0.27221 0.27595 0.27695 0.29486 0.35889 Eigenvalues --- 0.36060 0.39551 0.39883 0.44136 0.50160 Eigenvalues --- 0.51072 0.59342 0.82281 0.91151 0.91646 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 R6 1 0.35279 0.34669 -0.32796 0.29887 -0.26034 D1 D16 R1 D3 A3 1 -0.26006 -0.25716 -0.25252 -0.22317 -0.18666 RFO step: Lambda0=1.797760589D-05 Lambda=-9.43815961D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03344854 RMS(Int)= 0.00068021 Iteration 2 RMS(Cart)= 0.00107252 RMS(Int)= 0.00009726 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00009726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69120 0.00091 0.00000 -0.00541 -0.00541 2.68578 R2 2.60590 0.00940 0.00000 0.03106 0.03106 2.63696 R3 2.03721 0.00042 0.00000 0.00022 0.00022 2.03743 R4 2.07266 -0.00016 0.00000 -0.00317 -0.00317 2.06949 R5 2.80893 -0.00022 0.00000 -0.00215 -0.00215 2.80678 R6 2.69778 -0.00034 0.00000 -0.01078 -0.01078 2.68700 R7 2.07029 -0.00008 0.00000 -0.00033 -0.00033 2.06996 R8 2.80621 -0.00011 0.00000 -0.00427 -0.00427 2.80194 R9 2.03069 0.00050 0.00000 0.00187 0.00187 2.03257 R10 2.28453 -0.00002 0.00000 0.00007 0.00007 2.28460 R11 2.60422 0.00003 0.00000 0.00004 0.00004 2.60426 R12 2.28391 0.00001 0.00000 0.00074 0.00074 2.28464 R13 2.60826 -0.00002 0.00000 0.00025 0.00025 2.60851 R14 2.74861 0.00000 0.00000 0.00005 0.00005 2.74866 R15 2.74734 -0.00001 0.00000 -0.00012 -0.00012 2.74723 R16 2.06913 0.00000 0.00000 -0.00012 -0.00012 2.06901 R17 2.06861 0.00000 0.00000 0.00010 0.00010 2.06871 R18 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 R19 2.06856 0.00001 0.00000 0.00017 0.00017 2.06873 R20 2.06738 0.00001 0.00000 -0.00015 -0.00015 2.06724 R21 2.07565 -0.00006 0.00000 -0.00032 -0.00032 2.07534 A1 1.79675 -0.00005 0.00000 0.00674 0.00644 1.80318 A2 2.19965 -0.00021 0.00000 -0.00105 -0.00136 2.19828 A3 2.27517 0.00030 0.00000 0.00083 0.00052 2.27570 A4 2.14049 -0.00037 0.00000 -0.00218 -0.00226 2.13824 A5 2.11351 0.00030 0.00000 0.00210 0.00204 2.11555 A6 1.96213 0.00017 0.00000 0.00731 0.00726 1.96938 A7 2.09352 0.00005 0.00000 0.00138 0.00118 2.09470 A8 2.14522 -0.00003 0.00000 0.00281 0.00263 2.14786 A9 1.97960 0.00011 0.00000 0.00768 0.00750 1.98710 A10 1.80066 0.00077 0.00000 0.01361 0.01327 1.81393 A11 2.26994 -0.00019 0.00000 -0.00515 -0.00550 2.26444 A12 2.19924 -0.00047 0.00000 -0.00109 -0.00142 2.19782 A13 2.24510 -0.00014 0.00000 -0.00418 -0.00418 2.24092 A14 1.91018 0.00007 0.00000 0.00350 0.00350 1.91368 A15 2.12767 0.00008 0.00000 0.00071 0.00071 2.12838 A16 2.27517 -0.00002 0.00000 -0.00173 -0.00173 2.27344 A17 1.87140 0.00014 0.00000 0.00321 0.00321 1.87461 A18 2.13562 -0.00011 0.00000 -0.00142 -0.00142 2.13420 A19 2.03094 0.00001 0.00000 -0.00143 -0.00143 2.02951 A20 2.03481 0.00001 0.00000 0.00012 0.00012 2.03494 A21 1.79020 0.00001 0.00000 0.00035 0.00035 1.79056 A22 1.89669 0.00000 0.00000 -0.00022 -0.00022 1.89647 A23 1.92532 0.00000 0.00000 -0.00008 -0.00008 1.92524 A24 1.95533 0.00000 0.00000 -0.00006 -0.00006 1.95527 A25 1.95633 0.00000 0.00000 0.00012 0.00012 1.95645 A26 1.93423 0.00000 0.00000 -0.00009 -0.00009 1.93414 A27 1.93052 -0.00001 0.00000 -0.00062 -0.00062 1.92990 A28 1.79379 0.00002 0.00000 0.00011 0.00011 1.79390 A29 1.87661 0.00010 0.00000 0.00166 0.00166 1.87827 A30 1.95883 -0.00002 0.00000 -0.00001 -0.00001 1.95882 A31 1.94237 -0.00005 0.00000 -0.00194 -0.00194 1.94042 A32 1.95463 -0.00002 0.00000 0.00105 0.00105 1.95567 D1 1.03921 0.00086 0.00000 0.01348 0.01351 1.05271 D2 -2.51697 0.00120 0.00000 0.03656 0.03654 -2.48043 D3 -2.25205 0.00115 0.00000 0.05533 0.05534 -2.19671 D4 0.47496 0.00149 0.00000 0.07840 0.07838 0.55334 D5 0.36211 -0.00002 0.00000 -0.02106 -0.02108 0.34103 D6 -2.60951 -0.00066 0.00000 -0.06792 -0.06786 -2.67737 D7 -2.62057 -0.00026 0.00000 -0.06531 -0.06536 -2.68593 D8 0.69099 -0.00091 0.00000 -0.11216 -0.11215 0.57885 D9 2.50431 -0.00014 0.00000 -0.00661 -0.00664 2.49766 D10 -0.66055 -0.00014 0.00000 -0.00474 -0.00477 -0.66533 D11 -1.01299 0.00004 0.00000 0.01233 0.01236 -1.00063 D12 2.10534 0.00005 0.00000 0.01420 0.01423 2.11957 D13 -2.39616 0.00068 0.00000 0.03888 0.03882 -2.35734 D14 0.58470 0.00132 0.00000 0.08257 0.08261 0.66731 D15 1.14965 0.00028 0.00000 0.00176 0.00171 1.15136 D16 -2.15268 0.00092 0.00000 0.04544 0.04551 -2.10717 D17 0.20648 -0.00012 0.00000 -0.01094 -0.01090 0.19559 D18 -2.98318 0.00010 0.00000 -0.00942 -0.00938 -2.99255 D19 -2.55462 -0.00049 0.00000 -0.04464 -0.04468 -2.59930 D20 0.53891 -0.00027 0.00000 -0.04312 -0.04316 0.49575 D21 3.12085 0.00001 0.00000 -0.00511 -0.00511 3.11573 D22 -0.04216 0.00001 0.00000 -0.00347 -0.00346 -0.04562 D23 2.97342 -0.00003 0.00000 0.00972 0.00972 2.98314 D24 -0.21154 0.00017 0.00000 0.01107 0.01107 -0.20047 D25 0.78785 -0.00001 0.00000 0.00785 0.00785 0.79570 D26 2.88200 -0.00004 0.00000 0.00760 0.00760 2.88960 D27 -1.33627 -0.00001 0.00000 0.00955 0.00955 -1.32671 D28 2.93858 0.00000 0.00000 -0.00027 -0.00027 2.93831 D29 -1.27196 0.00000 0.00000 -0.00026 -0.00026 -1.27222 D30 0.85180 0.00000 0.00000 -0.00056 -0.00056 0.85124 Item Value Threshold Converged? Maximum Force 0.009402 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.139978 0.001800 NO RMS Displacement 0.033155 0.001200 NO Predicted change in Energy=-4.862678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441592 2.079692 0.100589 2 6 0 0.486946 0.957838 -0.770821 3 6 0 -1.571600 1.296755 -0.407751 4 6 0 -0.901644 2.456475 0.069754 5 1 0 1.255509 2.443641 0.706819 6 1 0 0.207668 1.021875 -1.827798 7 1 0 -2.342200 1.388367 -1.180815 8 1 0 -1.349742 3.419602 0.238522 9 6 0 1.349035 -0.214250 -0.472348 10 6 0 -1.637096 0.028016 0.356763 11 8 0 -1.340272 -0.208715 1.504582 12 8 0 1.119332 -1.384782 -0.668995 13 8 0 -2.184980 -0.927588 -0.475132 14 8 0 2.540816 0.213668 0.071478 15 6 0 3.489974 -0.819174 0.453294 16 1 0 4.403164 -0.245757 0.643088 17 1 0 3.122111 -1.316293 1.356590 18 1 0 3.617365 -1.538555 -0.362370 19 6 0 -2.151773 -2.298673 0.009296 20 1 0 -2.469558 -2.344735 1.055869 21 1 0 -2.852163 -2.808440 -0.658749 22 1 0 -1.124643 -2.668586 -0.110110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421256 0.000000 3 C 2.219086 2.117616 0.000000 4 C 1.395421 2.209222 1.421901 0.000000 5 H 1.078162 2.231976 3.248101 2.249294 0.000000 6 H 2.211871 1.095124 2.293008 2.624757 3.089283 7 H 3.141564 2.890937 1.095374 2.186317 4.197651 8 H 2.241264 3.233029 2.230105 1.075587 2.821194 9 C 2.532564 1.485286 3.288985 3.534431 2.909221 10 C 2.931884 2.578288 1.482724 2.553562 3.784831 11 O 3.222273 3.142774 2.444784 3.058490 3.795983 12 O 3.613055 2.428610 3.807887 4.402879 4.070409 13 O 4.034113 3.283512 2.308349 3.660019 4.959753 14 O 2.808849 2.341290 4.279568 4.108615 2.651122 15 C 4.221427 3.697892 5.553204 5.492111 3.962709 16 H 4.625589 4.334114 6.259506 5.980950 4.140611 17 H 4.505045 4.079417 5.654365 5.663950 4.247765 18 H 4.836484 4.024716 5.913240 6.047185 4.751780 19 C 5.089593 4.263365 3.665737 4.917104 5.880956 20 H 5.381720 4.794236 4.026036 5.146105 6.076718 21 H 5.943000 5.034586 4.307606 5.661676 6.806034 22 H 5.004361 4.023022 4.001536 5.133062 5.698013 6 7 8 9 10 6 H 0.000000 7 H 2.656074 0.000000 8 H 3.527648 2.669346 0.000000 9 C 2.160548 4.086016 4.581879 0.000000 10 C 3.027080 2.170685 3.405790 3.108552 0.000000 11 O 3.874948 3.281141 3.842874 3.337762 1.208980 12 O 2.822402 4.464808 5.477409 1.208957 3.262831 13 O 3.369699 2.426181 4.483858 3.605291 1.380364 14 O 3.115129 5.176099 5.044042 1.378116 4.191754 15 C 4.400724 6.446534 6.437095 2.409640 5.197489 16 H 5.031338 7.176136 6.833334 3.251599 6.053237 17 H 4.909311 6.603961 6.608801 2.775484 5.045480 18 H 4.508805 6.689779 7.043901 2.628916 5.529978 19 C 4.468547 3.879032 5.778794 4.102738 2.408134 20 H 5.178526 4.353737 5.928712 4.632069 2.609921 21 H 5.039896 4.259789 6.469225 4.941116 3.248559 22 H 4.283107 4.368949 6.102314 3.503436 2.784284 11 12 13 14 15 11 O 0.000000 12 O 3.486720 0.000000 13 O 2.269268 3.341420 0.000000 14 O 4.158730 2.263617 4.892279 0.000000 15 C 4.980877 2.683168 5.751420 1.453769 0.000000 16 H 5.807805 3.715171 6.717064 2.001537 1.094872 17 H 4.600162 2.849353 5.627745 2.080912 1.094712 18 H 5.461881 2.521475 5.835513 2.101778 1.095010 19 C 2.694873 3.463438 1.454527 5.323168 5.849389 20 H 2.457481 4.095949 2.105529 5.711243 6.181137 21 H 3.704644 4.218966 2.004109 6.224997 6.739178 22 H 2.950371 2.644982 2.070901 4.666471 5.003242 16 17 18 19 20 16 H 0.000000 17 H 1.815552 0.000000 18 H 1.816522 1.802637 0.000000 19 C 6.898069 5.531195 5.830855 0.000000 20 H 7.197945 5.693407 6.301743 1.094725 0.000000 21 H 7.803967 6.479201 6.599640 1.093935 1.816955 22 H 6.082274 4.691995 4.881316 1.098221 1.809193 21 22 21 H 0.000000 22 H 1.817936 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.506598 2.064558 0.125542 2 6 0 0.515441 0.948753 -0.754724 3 6 0 -1.531109 1.355805 -0.393843 4 6 0 -0.822719 2.487826 0.094536 5 1 0 1.331002 2.395308 0.736604 6 1 0 0.241350 1.030796 -1.811814 7 1 0 -2.296027 1.480153 -1.167977 8 1 0 -1.237689 3.464512 0.269955 9 6 0 1.335688 -0.254793 -0.463610 10 6 0 -1.642468 0.084068 0.360316 11 8 0 -1.357054 -0.171886 1.506902 12 8 0 1.066167 -1.415079 -0.670181 13 8 0 -2.220861 -0.845378 -0.480514 14 8 0 2.540107 0.127306 0.086462 15 6 0 3.451964 -0.940754 0.462239 16 1 0 4.383931 -0.400802 0.658794 17 1 0 3.064735 -1.431996 1.360643 18 1 0 3.556566 -1.657622 -0.358861 19 6 0 -2.236373 -2.220590 -0.007017 20 1 0 -2.558336 -2.263928 1.038395 21 1 0 -2.952197 -2.700504 -0.680791 22 1 0 -1.222336 -2.624862 -0.126942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928878 0.7560204 0.5523054 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4246662866 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002170 -0.002129 0.003077 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151264987332 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007418353 0.000466340 0.000692274 2 6 0.001416550 0.001116035 -0.000264331 3 6 -0.000962890 0.000276442 0.000929748 4 6 0.007306630 -0.001494319 -0.001271393 5 1 -0.000484856 -0.000047870 0.000316639 6 1 -0.000752423 -0.000411944 0.000151175 7 1 -0.000335280 0.000087856 0.000304277 8 1 0.000440060 0.000049846 -0.000324749 9 6 0.000265528 0.000179234 -0.000133007 10 6 0.000661887 -0.000203792 -0.000479606 11 8 -0.000083238 0.000039454 0.000090409 12 8 -0.000023221 -0.000023158 -0.000005721 13 8 0.000001431 -0.000029031 -0.000017459 14 8 -0.000005930 -0.000011997 -0.000000284 15 6 -0.000001656 0.000003998 0.000012057 16 1 -0.000000937 -0.000000689 -0.000000135 17 1 -0.000000806 -0.000000801 -0.000000080 18 1 -0.000001318 0.000000091 0.000000850 19 6 -0.000012417 0.000004132 0.000016250 20 1 -0.000010828 -0.000001251 -0.000003077 21 1 0.000007662 -0.000000369 -0.000008544 22 1 -0.000005594 0.000001793 -0.000005291 ------------------------------------------------------------------- Cartesian Forces: Max 0.007418353 RMS 0.001351854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007071074 RMS 0.000864705 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.22132 0.00023 0.00129 0.00169 0.00629 Eigenvalues --- 0.00777 0.01326 0.01547 0.02200 0.02791 Eigenvalues --- 0.03756 0.04903 0.05262 0.05760 0.05994 Eigenvalues --- 0.06014 0.06044 0.06116 0.06765 0.08487 Eigenvalues --- 0.08992 0.10302 0.10339 0.11368 0.11443 Eigenvalues --- 0.13254 0.13430 0.14092 0.14290 0.14380 Eigenvalues --- 0.14816 0.14874 0.15204 0.17372 0.18041 Eigenvalues --- 0.19996 0.21458 0.21918 0.22720 0.25849 Eigenvalues --- 0.25879 0.26258 0.26281 0.26473 0.26700 Eigenvalues --- 0.27227 0.27595 0.27695 0.29492 0.35896 Eigenvalues --- 0.36063 0.39556 0.39890 0.44295 0.50159 Eigenvalues --- 0.51072 0.59350 0.82325 0.91151 0.91646 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 R6 1 0.35109 0.34495 -0.32602 0.30917 -0.26184 D1 D16 R1 D3 A3 1 -0.25781 -0.25514 -0.25333 -0.22083 -0.18659 RFO step: Lambda0=8.886669888D-07 Lambda=-2.13762445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01561746 RMS(Int)= 0.00009473 Iteration 2 RMS(Cart)= 0.00026392 RMS(Int)= 0.00002087 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68578 -0.00050 0.00000 0.00387 0.00387 2.68966 R2 2.63696 -0.00707 0.00000 -0.02498 -0.02498 2.61199 R3 2.03743 -0.00020 0.00000 0.00070 0.00070 2.03813 R4 2.06949 0.00002 0.00000 -0.00002 -0.00002 2.06946 R5 2.80678 -0.00001 0.00000 -0.00041 -0.00041 2.80637 R6 2.68700 -0.00007 0.00000 0.00539 0.00539 2.69239 R7 2.06996 0.00003 0.00000 -0.00041 -0.00041 2.06955 R8 2.80194 -0.00007 0.00000 -0.00039 -0.00039 2.80155 R9 2.03257 -0.00019 0.00000 0.00046 0.00046 2.03302 R10 2.28460 0.00003 0.00000 0.00028 0.00028 2.28487 R11 2.60426 -0.00001 0.00000 -0.00047 -0.00047 2.60380 R12 2.28464 0.00006 0.00000 0.00017 0.00017 2.28481 R13 2.60851 0.00004 0.00000 0.00045 0.00045 2.60896 R14 2.74866 0.00000 0.00000 -0.00016 -0.00016 2.74849 R15 2.74723 0.00000 0.00000 0.00012 0.00012 2.74735 R16 2.06901 0.00000 0.00000 -0.00003 -0.00003 2.06898 R17 2.06871 0.00000 0.00000 0.00004 0.00004 2.06874 R18 2.06927 0.00000 0.00000 0.00007 0.00007 2.06934 R19 2.06873 0.00000 0.00000 -0.00021 -0.00021 2.06852 R20 2.06724 0.00000 0.00000 0.00022 0.00022 2.06746 R21 2.07534 -0.00001 0.00000 -0.00039 -0.00039 2.07494 A1 1.80318 0.00151 0.00000 0.00222 0.00215 1.80534 A2 2.19828 -0.00033 0.00000 -0.00193 -0.00200 2.19629 A3 2.27570 -0.00110 0.00000 0.00187 0.00181 2.27750 A4 2.13824 0.00032 0.00000 0.00319 0.00317 2.14141 A5 2.11555 -0.00019 0.00000 0.00010 0.00008 2.11562 A6 1.96938 -0.00006 0.00000 0.00074 0.00072 1.97010 A7 2.09470 -0.00012 0.00000 0.00011 0.00009 2.09479 A8 2.14786 0.00021 0.00000 0.00117 0.00116 2.14902 A9 1.98710 -0.00002 0.00000 0.00176 0.00174 1.98885 A10 1.81393 0.00131 0.00000 0.00051 0.00043 1.81436 A11 2.26444 -0.00094 0.00000 0.00338 0.00331 2.26775 A12 2.19782 -0.00028 0.00000 -0.00141 -0.00148 2.19633 A13 2.24092 -0.00003 0.00000 -0.00134 -0.00134 2.23958 A14 1.91368 0.00002 0.00000 0.00091 0.00091 1.91459 A15 2.12838 0.00001 0.00000 0.00043 0.00043 2.12881 A16 2.27344 -0.00003 0.00000 0.00172 0.00172 2.27516 A17 1.87461 0.00000 0.00000 -0.00096 -0.00096 1.87366 A18 2.13420 0.00003 0.00000 -0.00075 -0.00075 2.13345 A19 2.02951 0.00004 0.00000 -0.00050 -0.00050 2.02901 A20 2.03494 0.00001 0.00000 -0.00021 -0.00021 2.03473 A21 1.79056 0.00000 0.00000 0.00008 0.00008 1.79063 A22 1.89647 0.00000 0.00000 -0.00072 -0.00072 1.89575 A23 1.92524 0.00000 0.00000 0.00046 0.00046 1.92570 A24 1.95527 0.00000 0.00000 0.00001 0.00001 1.95527 A25 1.95645 0.00000 0.00000 0.00006 0.00006 1.95651 A26 1.93414 0.00000 0.00000 0.00009 0.00009 1.93424 A27 1.92990 0.00000 0.00000 -0.00146 -0.00146 1.92844 A28 1.79390 -0.00001 0.00000 -0.00122 -0.00122 1.79268 A29 1.87827 0.00000 0.00000 0.00294 0.00294 1.88120 A30 1.95882 0.00000 0.00000 0.00044 0.00044 1.95925 A31 1.94042 0.00001 0.00000 0.00011 0.00011 1.94054 A32 1.95567 -0.00001 0.00000 -0.00081 -0.00081 1.95486 D1 1.05271 -0.00094 0.00000 -0.01507 -0.01507 1.03764 D2 -2.48043 -0.00074 0.00000 -0.00229 -0.00227 -2.48269 D3 -2.19671 -0.00031 0.00000 0.00435 0.00433 -2.19238 D4 0.55334 -0.00011 0.00000 0.01713 0.01712 0.57047 D5 0.34103 0.00119 0.00000 0.01133 0.01137 0.35240 D6 -2.67737 0.00044 0.00000 -0.01023 -0.01023 -2.68760 D7 -2.68593 0.00044 0.00000 -0.00898 -0.00898 -2.69491 D8 0.57885 -0.00032 0.00000 -0.03054 -0.03057 0.54827 D9 2.49766 -0.00014 0.00000 0.01268 0.01268 2.51034 D10 -0.66533 -0.00011 0.00000 0.01257 0.01257 -0.65275 D11 -1.00063 0.00012 0.00000 0.02486 0.02485 -0.97577 D12 2.11957 0.00015 0.00000 0.02475 0.02475 2.14432 D13 -2.35734 -0.00077 0.00000 -0.00082 -0.00080 -2.35814 D14 0.66731 -0.00012 0.00000 0.02008 0.02006 0.68737 D15 1.15136 -0.00098 0.00000 -0.01122 -0.01120 1.14016 D16 -2.10717 -0.00033 0.00000 0.00968 0.00966 -2.09751 D17 0.19559 0.00018 0.00000 -0.00787 -0.00787 0.18772 D18 -2.99255 0.00009 0.00000 -0.00747 -0.00747 -3.00002 D19 -2.59930 0.00001 0.00000 -0.01739 -0.01739 -2.61669 D20 0.49575 -0.00008 0.00000 -0.01698 -0.01699 0.47876 D21 3.11573 -0.00003 0.00000 -0.00280 -0.00280 3.11294 D22 -0.04562 0.00000 0.00000 -0.00292 -0.00292 -0.04854 D23 2.98314 0.00007 0.00000 0.00543 0.00543 2.98857 D24 -0.20047 -0.00001 0.00000 0.00588 0.00588 -0.19459 D25 0.79570 0.00002 0.00000 0.03026 0.03026 0.82596 D26 2.88960 0.00002 0.00000 0.02938 0.02938 2.91899 D27 -1.32671 0.00000 0.00000 0.02913 0.02913 -1.29759 D28 2.93831 0.00000 0.00000 -0.00718 -0.00718 2.93113 D29 -1.27222 0.00000 0.00000 -0.00745 -0.00745 -1.27967 D30 0.85124 0.00000 0.00000 -0.00751 -0.00751 0.84373 Item Value Threshold Converged? Maximum Force 0.007071 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.062250 0.001800 NO RMS Displacement 0.015681 0.001200 NO Predicted change in Energy=-1.073275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437304 2.081506 0.099195 2 6 0 0.486783 0.963192 -0.779853 3 6 0 -1.566352 1.293337 -0.405182 4 6 0 -0.892713 2.456390 0.067508 5 1 0 1.255021 2.451062 0.697529 6 1 0 0.199219 1.026726 -1.834623 7 1 0 -2.337642 1.382711 -1.177516 8 1 0 -1.344234 3.415906 0.248793 9 6 0 1.350356 -0.208808 -0.486443 10 6 0 -1.622831 0.023432 0.357714 11 8 0 -1.308713 -0.218350 1.499958 12 8 0 1.126867 -1.377374 -0.701937 13 8 0 -2.186273 -0.928494 -0.468379 14 8 0 2.533763 0.215809 0.077270 15 6 0 3.480406 -0.819198 0.459707 16 1 0 4.391896 -0.246781 0.660297 17 1 0 3.105274 -1.321668 1.357056 18 1 0 3.614472 -1.533686 -0.359229 19 6 0 -2.155219 -2.299777 0.015377 20 1 0 -2.490391 -2.346561 1.056362 21 1 0 -2.843166 -2.810673 -0.664817 22 1 0 -1.125986 -2.668320 -0.087035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423305 0.000000 3 C 2.211390 2.112993 0.000000 4 C 1.382203 2.202423 1.424752 0.000000 5 H 1.078534 2.233070 3.242907 2.238239 0.000000 6 H 2.215603 1.095112 2.287274 2.618083 3.091156 7 H 3.133469 2.882969 1.095160 2.188765 4.190989 8 H 2.230892 3.229016 2.232111 1.075829 2.808632 9 C 2.534201 1.485069 3.281802 3.527251 2.913037 10 C 2.923466 2.574428 1.482517 2.556673 3.780329 11 O 3.209369 3.133271 2.445636 3.062549 3.787134 12 O 3.616788 2.427762 3.804496 4.400965 4.078216 13 O 4.033038 3.289487 2.307559 3.663047 4.962181 14 O 2.806501 2.341659 4.266704 4.094024 2.648822 15 C 4.219541 3.697999 5.539007 5.477907 3.962764 16 H 4.623263 4.334510 6.245633 5.965369 4.137600 17 H 4.503541 4.079640 5.636296 5.649828 4.253458 18 H 4.834684 4.024148 5.902128 6.034694 4.749944 19 C 5.091545 4.273117 3.665255 4.921154 5.887744 20 H 5.394010 4.815570 4.029741 5.157397 6.097053 21 H 5.939580 5.034268 4.305875 5.664143 6.807126 22 H 5.003939 4.033473 3.998733 5.132344 5.700246 6 7 8 9 10 6 H 0.000000 7 H 2.644651 0.000000 8 H 3.525770 2.674902 0.000000 9 C 2.160844 4.075763 4.576018 0.000000 10 C 3.022053 2.171526 3.405636 3.099415 0.000000 11 O 3.865683 3.284959 3.843760 3.319115 1.209070 12 O 2.814819 4.455005 5.475925 1.209103 3.262814 13 O 3.373437 2.422284 4.482988 3.609157 1.380602 14 O 3.124582 5.163984 5.030795 1.377870 4.170483 15 C 4.408806 6.432619 6.423219 2.409334 5.173340 16 H 5.042320 7.163762 6.818197 3.250758 6.028392 17 H 4.913953 6.585064 6.593253 2.777893 5.016269 18 H 4.516244 6.678521 7.032562 2.626350 5.510714 19 C 4.475656 3.875176 5.777647 4.112545 2.407890 20 H 5.193348 4.349829 5.930588 4.658494 2.618709 21 H 5.034896 4.254748 6.469294 4.938334 3.250683 22 H 4.296929 4.366705 6.097395 3.512976 2.773119 11 12 13 14 15 11 O 0.000000 12 O 3.481914 0.000000 13 O 2.269089 3.351558 0.000000 14 O 4.120334 2.263791 4.887320 0.000000 15 C 4.937489 2.683304 5.743216 1.453833 0.000000 16 H 5.762186 3.714072 6.709020 2.001642 1.094857 17 H 4.552034 2.855985 5.611352 2.080461 1.094731 18 H 5.424430 2.515961 5.833251 2.102189 1.095045 19 C 2.693119 3.483885 1.454441 5.321518 5.843783 20 H 2.474353 4.137087 2.104337 5.724201 6.191869 21 H 3.709573 4.221006 2.003171 6.214632 6.724439 22 H 2.924772 2.668332 2.072830 4.662506 4.993699 16 17 18 19 20 16 H 0.000000 17 H 1.815559 0.000000 18 H 1.816575 1.802740 0.000000 19 C 6.891693 5.516302 5.832372 0.000000 20 H 7.206374 5.696691 6.319337 1.094614 0.000000 21 H 7.789454 6.456705 6.589778 1.094052 1.817224 22 H 6.072017 4.669308 4.881950 1.098012 1.809001 21 22 21 H 0.000000 22 H 1.817361 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.508018 2.064288 0.128155 2 6 0 0.516520 0.952500 -0.760470 3 6 0 -1.523297 1.358883 -0.387993 4 6 0 -0.806355 2.490792 0.096460 5 1 0 1.337784 2.396652 0.731693 6 1 0 0.234588 1.036224 -1.815352 7 1 0 -2.288375 1.484780 -1.161414 8 1 0 -1.220805 3.465522 0.284980 9 6 0 1.333135 -0.254629 -0.475150 10 6 0 -1.631148 0.085614 0.363679 11 8 0 -1.329845 -0.178001 1.504544 12 8 0 1.065070 -1.411739 -0.701357 13 8 0 -2.228794 -0.836575 -0.472053 14 8 0 2.530548 0.118850 0.095148 15 6 0 3.435239 -0.955386 0.470889 16 1 0 4.367693 -0.420541 0.678696 17 1 0 3.038383 -1.450612 1.362905 18 1 0 3.543767 -1.667470 -0.353903 19 6 0 -2.252332 -2.212140 -0.000178 20 1 0 -2.591977 -2.254828 1.039532 21 1 0 -2.957683 -2.690067 -0.686484 22 1 0 -1.237895 -2.619476 -0.103261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906449 0.7587872 0.5543574 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6363599998 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001077 -0.000730 0.001843 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151303871101 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004201005 -0.000251113 -0.000511902 2 6 -0.000573939 -0.000530627 0.000079757 3 6 0.000575551 -0.000369575 -0.000710179 4 6 -0.004029250 0.000991526 0.000899846 5 1 -0.000021779 -0.000254284 0.000371070 6 1 0.000149887 0.000112049 -0.000061654 7 1 -0.000257462 0.000078575 0.000255184 8 1 -0.000009507 0.000183831 -0.000388566 9 6 0.000145254 0.000049550 -0.000078697 10 6 -0.000154164 0.000000867 0.000179989 11 8 -0.000105351 0.000034924 0.000005256 12 8 0.000038165 -0.000037544 0.000014053 13 8 0.000077543 0.000006389 -0.000005821 14 8 -0.000040402 0.000008827 -0.000011445 15 6 0.000004438 -0.000008540 -0.000021246 16 1 0.000000383 0.000002254 0.000000374 17 1 -0.000000363 0.000001906 0.000001762 18 1 0.000002765 0.000000070 -0.000000155 19 6 -0.000018866 -0.000015035 -0.000003777 20 1 0.000010863 0.000005361 -0.000002559 21 1 -0.000011361 -0.000002652 0.000011456 22 1 0.000016590 -0.000006759 -0.000022745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201005 RMS 0.000761443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003999083 RMS 0.000451769 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22163 -0.00514 0.00032 0.00143 0.00625 Eigenvalues --- 0.01063 0.01334 0.01547 0.02201 0.02793 Eigenvalues --- 0.03782 0.04903 0.05262 0.05779 0.05994 Eigenvalues --- 0.06014 0.06044 0.06129 0.06753 0.08474 Eigenvalues --- 0.08967 0.10301 0.10343 0.11369 0.11443 Eigenvalues --- 0.13254 0.13431 0.14102 0.14290 0.14381 Eigenvalues --- 0.14823 0.14875 0.15214 0.17372 0.18063 Eigenvalues --- 0.20278 0.21460 0.21931 0.22767 0.25852 Eigenvalues --- 0.25880 0.26260 0.26282 0.26565 0.26861 Eigenvalues --- 0.27247 0.27596 0.27696 0.29504 0.35961 Eigenvalues --- 0.36086 0.39561 0.40090 0.46923 0.50164 Eigenvalues --- 0.51073 0.59355 0.82475 0.91151 0.91649 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 -0.35204 -0.34667 0.33052 -0.29466 0.26263 R6 D16 R1 D3 A3 1 0.26029 0.25295 0.25247 0.21894 0.18782 RFO step: Lambda0=1.451257092D-06 Lambda=-5.13548603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11270780 RMS(Int)= 0.02321470 Iteration 2 RMS(Cart)= 0.04402941 RMS(Int)= 0.00229790 Iteration 3 RMS(Cart)= 0.00236274 RMS(Int)= 0.00013720 Iteration 4 RMS(Cart)= 0.00000429 RMS(Int)= 0.00013716 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68966 0.00035 0.00000 0.00239 0.00239 2.69205 R2 2.61199 0.00400 0.00000 -0.02546 -0.02546 2.58653 R3 2.03813 0.00010 0.00000 -0.00069 -0.00069 2.03744 R4 2.06946 0.00003 0.00000 0.00104 0.00104 2.07050 R5 2.80637 0.00006 0.00000 0.00273 0.00273 2.80910 R6 2.69239 0.00025 0.00000 0.00349 0.00349 2.69588 R7 2.06955 0.00001 0.00000 -0.00057 -0.00057 2.06899 R8 2.80155 0.00007 0.00000 0.00292 0.00292 2.80447 R9 2.03302 0.00010 0.00000 -0.00010 -0.00010 2.03292 R10 2.28487 0.00003 0.00000 -0.00131 -0.00131 2.28357 R11 2.60380 -0.00004 0.00000 0.00162 0.00162 2.60542 R12 2.28481 -0.00003 0.00000 -0.00026 -0.00026 2.28455 R13 2.60896 -0.00001 0.00000 -0.00256 -0.00256 2.60640 R14 2.74849 0.00001 0.00000 0.00131 0.00131 2.74981 R15 2.74735 0.00000 0.00000 -0.00025 -0.00025 2.74709 R16 2.06898 0.00000 0.00000 0.00028 0.00028 2.06926 R17 2.06874 0.00000 0.00000 -0.00016 -0.00016 2.06858 R18 2.06934 0.00000 0.00000 -0.00080 -0.00080 2.06853 R19 2.06852 -0.00001 0.00000 0.00268 0.00268 2.07120 R20 2.06746 0.00000 0.00000 -0.00201 -0.00201 2.06545 R21 2.07494 0.00002 0.00000 0.00258 0.00258 2.07753 A1 1.80534 -0.00025 0.00000 -0.00523 -0.00560 1.79974 A2 2.19629 0.00011 0.00000 0.00028 -0.00009 2.19620 A3 2.27750 0.00012 0.00000 0.00070 0.00033 2.27783 A4 2.14141 -0.00007 0.00000 -0.00170 -0.00185 2.13956 A5 2.11562 0.00002 0.00000 -0.00417 -0.00432 2.11131 A6 1.97010 -0.00001 0.00000 -0.00393 -0.00408 1.96602 A7 2.09479 0.00001 0.00000 0.00168 0.00163 2.09642 A8 2.14902 -0.00004 0.00000 -0.00342 -0.00346 2.14555 A9 1.98885 -0.00006 0.00000 -0.00340 -0.00345 1.98540 A10 1.81436 -0.00020 0.00000 -0.00340 -0.00398 1.81038 A11 2.26775 0.00010 0.00000 -0.00162 -0.00220 2.26555 A12 2.19633 0.00007 0.00000 -0.00073 -0.00132 2.19502 A13 2.23958 0.00009 0.00000 0.01170 0.01170 2.25128 A14 1.91459 -0.00006 0.00000 -0.01009 -0.01009 1.90450 A15 2.12881 -0.00002 0.00000 -0.00165 -0.00165 2.12716 A16 2.27516 0.00001 0.00000 -0.00853 -0.00854 2.26662 A17 1.87366 -0.00002 0.00000 0.00231 0.00231 1.87597 A18 2.13345 0.00002 0.00000 0.00595 0.00595 2.13940 A19 2.02901 0.00004 0.00000 0.00487 0.00487 2.03388 A20 2.03473 -0.00001 0.00000 -0.00062 -0.00062 2.03411 A21 1.79063 0.00000 0.00000 -0.00220 -0.00221 1.78843 A22 1.89575 0.00000 0.00000 0.00866 0.00866 1.90441 A23 1.92570 0.00000 0.00000 -0.00573 -0.00573 1.91996 A24 1.95527 0.00000 0.00000 0.00039 0.00039 1.95566 A25 1.95651 0.00000 0.00000 0.00004 0.00003 1.95653 A26 1.93424 0.00000 0.00000 -0.00103 -0.00102 1.93322 A27 1.92844 0.00000 0.00000 0.01519 0.01516 1.94360 A28 1.79268 0.00001 0.00000 0.01122 0.01118 1.80386 A29 1.88120 -0.00001 0.00000 -0.02867 -0.02863 1.85257 A30 1.95925 0.00000 0.00000 -0.00396 -0.00405 1.95520 A31 1.94054 0.00001 0.00000 -0.00260 -0.00257 1.93797 A32 1.95486 0.00000 0.00000 0.00900 0.00904 1.96390 D1 1.03764 0.00015 0.00000 0.01280 0.01278 1.05042 D2 -2.48269 -0.00008 0.00000 -0.01993 -0.01994 -2.50264 D3 -2.19238 -0.00004 0.00000 -0.03330 -0.03329 -2.22567 D4 0.57047 -0.00026 0.00000 -0.06603 -0.06601 0.50446 D5 0.35240 -0.00012 0.00000 0.00608 0.00612 0.35852 D6 -2.68760 0.00014 0.00000 0.06751 0.06749 -2.62012 D7 -2.69491 0.00008 0.00000 0.05529 0.05531 -2.63960 D8 0.54827 0.00034 0.00000 0.11672 0.11668 0.66496 D9 2.51034 0.00011 0.00000 -0.17378 -0.17380 2.33654 D10 -0.65275 0.00008 0.00000 -0.17619 -0.17621 -0.82896 D11 -0.97577 -0.00010 0.00000 -0.20309 -0.20306 -1.17884 D12 2.14432 -0.00013 0.00000 -0.20549 -0.20547 1.93885 D13 -2.35814 -0.00001 0.00000 -0.01488 -0.01490 -2.37305 D14 0.68737 -0.00025 0.00000 -0.07304 -0.07304 0.61433 D15 1.14016 0.00030 0.00000 0.00331 0.00331 1.14347 D16 -2.09751 0.00006 0.00000 -0.05484 -0.05482 -2.15233 D17 0.18772 -0.00006 0.00000 0.09697 0.09698 0.28469 D18 -3.00002 -0.00007 0.00000 0.09053 0.09056 -2.90946 D19 -2.61669 0.00021 0.00000 0.11322 0.11319 -2.50349 D20 0.47876 0.00021 0.00000 0.10678 0.10678 0.58554 D21 3.11294 0.00004 0.00000 0.01610 0.01609 3.12903 D22 -0.04854 0.00001 0.00000 0.01409 0.01409 -0.03445 D23 2.98857 -0.00003 0.00000 -0.02172 -0.02170 2.96687 D24 -0.19459 -0.00004 0.00000 -0.02798 -0.02800 -0.22259 D25 0.82596 -0.00003 0.00000 -0.32501 -0.32512 0.50084 D26 2.91899 -0.00003 0.00000 -0.31612 -0.31601 2.60298 D27 -1.29759 -0.00003 0.00000 -0.31278 -0.31279 -1.61038 D28 2.93113 0.00000 0.00000 0.10371 0.10371 3.03484 D29 -1.27967 0.00000 0.00000 0.10684 0.10685 -1.17282 D30 0.84373 0.00000 0.00000 0.10756 0.10755 0.95128 Item Value Threshold Converged? Maximum Force 0.003999 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.512595 0.001800 NO RMS Displacement 0.132522 0.001200 NO Predicted change in Energy=-1.492864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401807 2.071104 0.159556 2 6 0 0.467093 0.945352 -0.710974 3 6 0 -1.572615 1.311245 -0.440094 4 6 0 -0.903225 2.470090 0.054047 5 1 0 1.182881 2.399589 0.826238 6 1 0 0.246270 1.013973 -1.781956 7 1 0 -2.309754 1.403704 -1.244331 8 1 0 -1.333343 3.451400 0.150592 9 6 0 1.306320 -0.234448 -0.374088 10 6 0 -1.694564 0.055371 0.341150 11 8 0 -1.531578 -0.141126 1.522821 12 8 0 1.025391 -1.408388 -0.430683 13 8 0 -2.116310 -0.931965 -0.524654 14 8 0 2.556231 0.197112 0.016261 15 6 0 3.508411 -0.832141 0.399969 16 1 0 4.428788 -0.258384 0.550793 17 1 0 3.166435 -1.310584 1.323222 18 1 0 3.608890 -1.567914 -0.404229 19 6 0 -2.086578 -2.296102 -0.019017 20 1 0 -2.221917 -2.321855 1.068321 21 1 0 -2.913192 -2.778911 -0.546492 22 1 0 -1.107601 -2.706742 -0.304701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424571 0.000000 3 C 2.198934 2.089896 0.000000 4 C 1.368733 2.188116 1.426597 0.000000 5 H 1.078167 2.233871 3.221933 2.225553 0.000000 6 H 2.216120 1.095661 2.279760 2.610080 3.098362 7 H 3.125522 2.864513 1.094861 2.191184 4.180615 8 H 2.217215 3.203770 2.233030 1.075775 2.809660 9 C 2.533475 1.486513 3.268301 3.518510 2.897270 10 C 2.913920 2.563551 1.484060 2.557247 3.743042 11 O 3.238894 3.188254 2.442151 3.061139 3.782691 12 O 3.583867 2.435231 3.761134 4.358567 4.013146 13 O 3.978377 3.198907 2.309707 3.657929 4.879429 14 O 2.859007 2.335215 4.300805 4.139528 2.719018 15 C 4.258829 3.693683 5.578229 5.521496 4.004232 16 H 4.668635 4.328517 6.281913 6.010132 4.204355 17 H 4.520299 4.063699 5.695777 5.697932 4.236374 18 H 4.883204 4.035032 5.927802 6.072451 4.810472 19 C 5.029557 4.184144 3.668026 4.911440 5.783886 20 H 5.196910 4.590349 3.987019 5.072517 5.826087 21 H 5.916956 5.032248 4.305559 5.652665 6.743817 22 H 5.032063 3.997813 4.047071 5.193270 5.709636 6 7 8 9 10 6 H 0.000000 7 H 2.640869 0.000000 8 H 3.488691 2.663127 0.000000 9 C 2.159711 4.064094 4.563835 0.000000 10 C 3.032051 2.170302 3.420498 3.098527 0.000000 11 O 3.926391 3.263310 3.850786 3.414768 1.208934 12 O 2.881111 4.437688 5.433143 1.208411 3.183783 13 O 3.308968 2.451674 4.503652 3.496226 1.379246 14 O 3.039205 5.169407 5.073186 1.378729 4.265549 15 C 4.337107 6.446222 6.469428 2.409483 5.278456 16 H 4.955206 7.168888 6.864751 3.256652 6.134968 17 H 4.855210 6.629354 6.655791 2.738423 5.143891 18 H 4.457744 6.675824 7.065904 2.660989 5.596183 19 C 4.416642 3.903815 5.799130 3.986006 2.410979 20 H 5.034260 4.385871 5.912889 4.345833 2.541275 21 H 5.088667 4.283152 6.465185 4.930344 3.210314 22 H 4.225987 4.384500 6.179074 3.456019 2.896708 11 12 13 14 15 11 O 0.000000 12 O 3.458355 0.000000 13 O 2.271451 3.179009 0.000000 14 O 4.369704 2.262931 4.837359 0.000000 15 C 5.209586 2.680939 5.701086 1.453699 0.000000 16 H 6.040244 3.724099 6.666979 1.999918 1.095006 17 H 4.845493 2.769444 5.609403 2.086539 1.094646 18 H 5.672182 2.588554 5.761670 2.097669 1.094620 19 C 2.707251 3.262186 1.455136 5.270013 5.798503 20 H 2.332105 3.691402 2.116723 5.502974 5.958406 21 H 3.626130 4.171832 2.011643 6.252039 6.776629 22 H 3.178360 2.500250 2.053218 4.686048 5.031725 16 17 18 19 20 16 H 0.000000 17 H 1.815848 0.000000 18 H 1.816361 1.801685 0.000000 19 C 6.850326 5.510626 5.754737 0.000000 20 H 6.982666 5.488350 6.060952 1.096031 0.000000 21 H 7.839755 6.527916 6.635081 1.092989 1.815043 22 H 6.113749 4.781922 4.853053 1.099380 1.809703 21 22 21 H 0.000000 22 H 1.823138 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.432528 2.066336 0.168405 2 6 0 0.489917 0.947113 -0.711056 3 6 0 -1.547128 1.327990 -0.440788 4 6 0 -0.868908 2.477140 0.063843 5 1 0 1.215131 2.382853 0.839072 6 1 0 0.271616 1.026207 -1.781832 7 1 0 -2.282007 1.433124 -1.245536 8 1 0 -1.290930 3.461231 0.167545 9 6 0 1.318578 -0.242389 -0.382229 10 6 0 -1.681051 0.066943 0.330095 11 8 0 -1.521861 -0.140421 1.510426 12 8 0 1.027887 -1.413426 -0.448774 13 8 0 -2.109520 -0.909806 -0.544372 14 8 0 2.571367 0.175469 0.013761 15 6 0 3.514160 -0.864824 0.390819 16 1 0 4.439056 -0.300075 0.547864 17 1 0 3.166502 -1.347781 1.309588 18 1 0 3.609900 -1.594924 -0.419108 19 6 0 -2.092179 -2.278169 -0.049695 20 1 0 -2.229697 -2.311528 1.037162 21 1 0 -2.921870 -2.749736 -0.582483 22 1 0 -1.116176 -2.694732 -0.336974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3031802 0.7621577 0.5515197 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2412405893 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.005858 0.005662 -0.013614 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150499425675 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017231078 -0.004881276 0.003859479 2 6 -0.000940151 -0.002005766 -0.001246124 3 6 0.000980681 -0.002010199 -0.001307849 4 6 -0.016924203 0.007313391 -0.002822533 5 1 0.001354357 0.001321989 -0.001152196 6 1 0.000821042 0.000400023 -0.000249514 7 1 0.000507728 -0.000172525 -0.000456441 8 1 -0.001221596 0.000032398 0.002183580 9 6 -0.000388349 -0.000255477 0.000361627 10 6 -0.001518913 0.000609795 0.000948912 11 8 0.000514170 -0.000196779 -0.000157388 12 8 0.000494796 -0.000097544 -0.000407397 13 8 -0.000468458 0.000289444 0.000671469 14 8 -0.000232922 0.000021240 0.000120867 15 6 0.000028375 -0.000018335 0.000009764 16 1 0.000026308 -0.000010007 0.000006979 17 1 -0.000015196 0.000023343 0.000026494 18 1 0.000002670 0.000004342 -0.000019025 19 6 0.000002338 -0.000185985 -0.000463799 20 1 -0.000211800 0.000100214 -0.000133224 21 1 0.000078199 -0.000363823 -0.000088863 22 1 -0.000120155 0.000081538 0.000315184 ------------------------------------------------------------------- Cartesian Forces: Max 0.017231078 RMS 0.003292187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019230073 RMS 0.002191404 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22150 0.00012 0.00117 0.00168 0.00637 Eigenvalues --- 0.01144 0.01334 0.01547 0.02202 0.02793 Eigenvalues --- 0.03788 0.04903 0.05262 0.05784 0.05994 Eigenvalues --- 0.06014 0.06044 0.06130 0.06756 0.08498 Eigenvalues --- 0.08984 0.10302 0.10344 0.11368 0.11442 Eigenvalues --- 0.13255 0.13431 0.14103 0.14290 0.14381 Eigenvalues --- 0.14823 0.14874 0.15214 0.17372 0.18078 Eigenvalues --- 0.20379 0.21460 0.21937 0.22782 0.25852 Eigenvalues --- 0.25880 0.26260 0.26282 0.26571 0.26888 Eigenvalues --- 0.27256 0.27596 0.27696 0.29507 0.35968 Eigenvalues --- 0.36090 0.39561 0.40102 0.47365 0.50165 Eigenvalues --- 0.51073 0.59356 0.82636 0.91152 0.91654 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 0.35375 0.34744 -0.33032 0.29276 -0.26169 R6 D16 R1 D3 A3 1 -0.26012 -0.25515 -0.25236 -0.22046 -0.18679 RFO step: Lambda0=4.181988321D-05 Lambda=-1.50448783D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07848288 RMS(Int)= 0.00220965 Iteration 2 RMS(Cart)= 0.00378089 RMS(Int)= 0.00006251 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00006244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69205 0.00238 0.00000 -0.00368 -0.00368 2.68837 R2 2.58653 0.01923 0.00000 0.04019 0.04019 2.62672 R3 2.03744 0.00067 0.00000 -0.00049 -0.00049 2.03695 R4 2.07050 0.00010 0.00000 -0.00063 -0.00063 2.06987 R5 2.80910 0.00024 0.00000 -0.00130 -0.00130 2.80780 R6 2.69588 0.00185 0.00000 -0.00452 -0.00452 2.69136 R7 2.06899 -0.00002 0.00000 0.00052 0.00052 2.06951 R8 2.80447 0.00043 0.00000 -0.00169 -0.00169 2.80278 R9 2.03292 0.00071 0.00000 -0.00069 -0.00069 2.03223 R10 2.28357 0.00000 0.00000 -0.00002 -0.00002 2.28355 R11 2.60542 -0.00013 0.00000 0.00006 0.00006 2.60548 R12 2.28455 -0.00005 0.00000 0.00016 0.00016 2.28471 R13 2.60640 0.00009 0.00000 0.00070 0.00070 2.60710 R14 2.74981 0.00021 0.00000 -0.00102 -0.00102 2.74879 R15 2.74709 0.00003 0.00000 -0.00004 -0.00004 2.74705 R16 2.06926 0.00002 0.00000 -0.00006 -0.00006 2.06920 R17 2.06858 0.00002 0.00000 0.00021 0.00021 2.06879 R18 2.06853 0.00001 0.00000 -0.00016 -0.00016 2.06837 R19 2.07120 -0.00011 0.00000 -0.00090 -0.00090 2.07030 R20 2.06545 0.00014 0.00000 0.00108 0.00108 2.06653 R21 2.07753 -0.00022 0.00000 -0.00260 -0.00260 2.07493 A1 1.79974 0.00022 0.00000 0.00029 0.00012 1.79985 A2 2.19620 -0.00036 0.00000 0.00504 0.00487 2.20107 A3 2.27783 0.00026 0.00000 -0.00086 -0.00105 2.27679 A4 2.13956 -0.00038 0.00000 -0.00075 -0.00077 2.13879 A5 2.11131 0.00007 0.00000 0.00229 0.00227 2.11358 A6 1.96602 0.00009 0.00000 0.00191 0.00189 1.96791 A7 2.09642 -0.00002 0.00000 -0.00169 -0.00170 2.09472 A8 2.14555 -0.00004 0.00000 -0.00046 -0.00046 2.14509 A9 1.98540 -0.00027 0.00000 0.00108 0.00108 1.98648 A10 1.81038 0.00065 0.00000 -0.00112 -0.00139 1.80899 A11 2.26555 0.00007 0.00000 0.00211 0.00184 2.26739 A12 2.19502 -0.00067 0.00000 0.00525 0.00499 2.20000 A13 2.25128 0.00058 0.00000 -0.00374 -0.00374 2.24754 A14 1.90450 -0.00037 0.00000 0.00350 0.00350 1.90800 A15 2.12716 -0.00021 0.00000 0.00026 0.00026 2.12742 A16 2.26662 0.00020 0.00000 0.00436 0.00436 2.27098 A17 1.87597 -0.00022 0.00000 -0.00127 -0.00127 1.87470 A18 2.13940 0.00000 0.00000 -0.00297 -0.00297 2.13643 A19 2.03388 0.00074 0.00000 0.00057 0.00057 2.03445 A20 2.03411 0.00003 0.00000 -0.00063 -0.00063 2.03348 A21 1.78843 0.00004 0.00000 -0.00013 -0.00013 1.78829 A22 1.90441 -0.00004 0.00000 0.00083 0.00083 1.90523 A23 1.91996 -0.00001 0.00000 -0.00116 -0.00116 1.91880 A24 1.95566 -0.00001 0.00000 -0.00026 -0.00026 1.95539 A25 1.95653 -0.00001 0.00000 0.00034 0.00034 1.95687 A26 1.93322 0.00003 0.00000 0.00034 0.00034 1.93355 A27 1.94360 -0.00030 0.00000 -0.00672 -0.00672 1.93688 A28 1.80386 0.00049 0.00000 -0.00230 -0.00231 1.80155 A29 1.85257 0.00012 0.00000 0.01237 0.01238 1.86495 A30 1.95520 -0.00010 0.00000 0.00097 0.00096 1.95616 A31 1.93797 -0.00006 0.00000 -0.00015 -0.00015 1.93782 A32 1.96390 -0.00011 0.00000 -0.00390 -0.00390 1.96000 D1 1.05042 0.00038 0.00000 -0.00447 -0.00451 1.04591 D2 -2.50264 -0.00026 0.00000 0.00620 0.00616 -2.49648 D3 -2.22567 0.00128 0.00000 0.02710 0.02714 -2.19852 D4 0.50446 0.00063 0.00000 0.03777 0.03781 0.54227 D5 0.35852 0.00032 0.00000 -0.00163 -0.00168 0.35684 D6 -2.62012 0.00000 0.00000 -0.04324 -0.04326 -2.66338 D7 -2.63960 -0.00057 0.00000 -0.03597 -0.03595 -2.67555 D8 0.66496 -0.00089 0.00000 -0.07758 -0.07753 0.58742 D9 2.33654 0.00079 0.00000 0.07810 0.07809 2.41463 D10 -0.82896 0.00063 0.00000 0.07874 0.07874 -0.75023 D11 -1.17884 0.00010 0.00000 0.08719 0.08719 -1.09164 D12 1.93885 -0.00006 0.00000 0.08783 0.08784 2.02669 D13 -2.37305 0.00056 0.00000 0.00737 0.00734 -2.36571 D14 0.61433 0.00094 0.00000 0.04639 0.04642 0.66076 D15 1.14347 0.00168 0.00000 0.01061 0.01058 1.15405 D16 -2.15233 0.00206 0.00000 0.04963 0.04966 -2.10267 D17 0.28469 -0.00084 0.00000 -0.06685 -0.06685 0.21784 D18 -2.90946 -0.00100 0.00000 -0.06425 -0.06424 -2.97371 D19 -2.50349 0.00017 0.00000 -0.06327 -0.06327 -2.56676 D20 0.58554 0.00001 0.00000 -0.06067 -0.06066 0.52487 D21 3.12903 0.00003 0.00000 -0.00541 -0.00541 3.12362 D22 -0.03445 -0.00010 0.00000 -0.00489 -0.00489 -0.03933 D23 2.96687 0.00048 0.00000 0.03192 0.03192 2.99880 D24 -0.22259 0.00035 0.00000 0.03455 0.03455 -0.18804 D25 0.50084 0.00039 0.00000 0.11502 0.11501 0.61585 D26 2.60298 0.00040 0.00000 0.11141 0.11142 2.71440 D27 -1.61038 0.00055 0.00000 0.11127 0.11128 -1.49910 D28 3.03484 0.00000 0.00000 0.02216 0.02216 3.05700 D29 -1.17282 -0.00001 0.00000 0.02215 0.02215 -1.15067 D30 0.95128 -0.00001 0.00000 0.02237 0.02237 0.97365 Item Value Threshold Converged? Maximum Force 0.019230 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.286608 0.001800 NO RMS Displacement 0.078018 0.001200 NO Predicted change in Energy=-8.093263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426690 2.069859 0.135490 2 6 0 0.492222 0.952242 -0.742289 3 6 0 -1.564475 1.291866 -0.434281 4 6 0 -0.906304 2.455768 0.056137 5 1 0 1.221243 2.426099 0.770840 6 1 0 0.246058 1.024142 -1.807175 7 1 0 -2.312458 1.379450 -1.229375 8 1 0 -1.354646 3.422348 0.201802 9 6 0 1.347907 -0.221149 -0.428235 10 6 0 -1.662646 0.033363 0.344383 11 8 0 -1.427640 -0.181438 1.510726 12 8 0 1.099341 -1.396229 -0.561046 13 8 0 -2.159829 -0.937241 -0.500652 14 8 0 2.566902 0.216663 0.044361 15 6 0 3.522779 -0.810781 0.423611 16 1 0 4.414119 -0.224685 0.670529 17 1 0 3.137651 -1.357574 1.290322 18 1 0 3.695494 -1.488873 -0.418034 19 6 0 -2.165528 -2.300544 0.006525 20 1 0 -2.373583 -2.318004 1.082001 21 1 0 -2.959056 -2.779869 -0.573504 22 1 0 -1.176398 -2.725032 -0.210383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422624 0.000000 3 C 2.212386 2.107182 0.000000 4 C 1.389998 2.203168 1.424207 0.000000 5 H 1.077910 2.234566 3.240220 2.244580 0.000000 6 H 2.213617 1.095330 2.287912 2.617140 3.092350 7 H 3.137268 2.878539 1.095137 2.188211 4.193253 8 H 2.237584 3.225469 2.233290 1.075409 2.819844 9 C 2.532814 1.485824 3.281954 3.532983 2.908908 10 C 2.925111 2.582373 1.483167 2.554052 3.771454 11 O 3.224617 3.169728 2.443850 3.056547 3.789889 12 O 3.598803 2.432438 3.786533 4.386502 4.049564 13 O 4.017139 3.265257 2.308196 3.659760 4.935624 14 O 2.832516 2.337561 4.295746 4.132419 2.687038 15 C 4.238734 3.694841 5.571109 5.515628 3.986857 16 H 4.631500 4.331569 6.266109 5.989091 4.151045 17 H 4.519982 4.057715 5.666019 5.693712 4.273015 18 H 4.863748 4.040437 5.949793 6.079603 4.781458 19 C 5.082976 4.266728 3.668921 4.920427 5.864771 20 H 5.290629 4.715440 3.998115 5.098451 5.960378 21 H 5.956997 5.086104 4.306189 5.658810 6.810599 22 H 5.067593 4.073028 4.041807 5.194677 5.765902 6 7 8 9 10 6 H 0.000000 7 H 2.646903 0.000000 8 H 3.514204 2.671910 0.000000 9 C 2.160161 4.074557 4.579935 0.000000 10 C 3.042038 2.170466 3.405938 3.118516 0.000000 11 O 3.906809 3.275276 3.834825 3.385973 1.209018 12 O 2.852915 4.448755 5.461013 1.208402 3.239152 13 O 3.367835 2.433390 4.488627 3.580816 1.379618 14 O 3.076772 5.175194 5.067518 1.378759 4.244136 15 C 4.368095 6.448214 6.462032 2.409020 5.254283 16 H 5.007127 7.171452 6.840994 3.257139 6.090979 17 H 4.860902 6.598777 6.649305 2.729118 5.086487 18 H 4.488158 6.706790 7.071647 2.668031 5.622112 19 C 4.489854 3.884764 5.783351 4.105742 2.411257 20 H 5.136126 4.360890 5.896153 4.530684 2.564847 21 H 5.124958 4.260069 6.453117 5.011794 3.230707 22 H 4.316183 4.379013 6.163761 3.562163 2.855336 11 12 13 14 15 11 O 0.000000 12 O 3.486200 0.000000 13 O 2.270018 3.291884 0.000000 14 O 4.273766 2.263112 4.895970 0.000000 15 C 5.107303 2.680551 5.758671 1.453675 0.000000 16 H 5.902029 3.725191 6.715370 1.999771 1.094972 17 H 4.719508 2.753864 5.607812 2.087198 1.094758 18 H 5.628144 2.601739 5.881830 2.096755 1.094534 19 C 2.701427 3.435009 1.454598 5.360378 5.894929 20 H 2.375611 3.951009 2.111158 5.648861 6.121461 21 H 3.666209 4.287797 2.009813 6.316421 6.847316 22 H 3.081430 2.658509 2.060969 4.767678 5.113567 16 17 18 19 20 16 H 0.000000 17 H 1.815751 0.000000 18 H 1.816471 1.801918 0.000000 19 C 6.931222 5.537240 5.932169 0.000000 20 H 7.115068 5.598171 6.306446 1.095555 0.000000 21 H 7.901917 6.531968 6.780404 1.093560 1.815707 22 H 6.187214 4.767921 5.030560 1.098006 1.808088 21 22 21 H 0.000000 22 H 1.820092 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.495633 2.055039 0.156713 2 6 0 0.525490 0.943809 -0.731057 3 6 0 -1.519288 1.350807 -0.425354 4 6 0 -0.823149 2.487031 0.077392 5 1 0 1.300035 2.378131 0.797368 6 1 0 0.285051 1.033707 -1.795884 7 1 0 -2.261504 1.471111 -1.221573 8 1 0 -1.238607 3.467029 0.230699 9 6 0 1.339633 -0.260960 -0.425486 10 6 0 -1.662711 0.089417 0.341529 11 8 0 -1.438607 -0.143826 1.506475 12 8 0 1.051427 -1.425600 -0.569669 13 8 0 -2.190308 -0.855934 -0.513631 14 8 0 2.571493 0.130601 0.054281 15 6 0 3.490568 -0.932330 0.426639 16 1 0 4.400697 -0.379329 0.681233 17 1 0 3.084430 -1.473434 1.287311 18 1 0 3.642464 -1.608304 -0.420705 19 6 0 -2.244101 -2.222770 -0.018937 20 1 0 -2.455784 -2.242816 1.055785 21 1 0 -3.051849 -2.669405 -0.605395 22 1 0 -1.269430 -2.678876 -0.237117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3023009 0.7492563 0.5473663 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1601798121 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.002802 -0.002249 0.011709 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151222347072 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002825285 0.000725572 -0.000116124 2 6 -0.000112315 0.000136692 0.000141779 3 6 0.000178627 0.000122658 0.000041699 4 6 0.002838434 -0.000792420 -0.000095799 5 1 -0.000111254 0.000071627 -0.000057315 6 1 -0.000238671 -0.000137621 0.000019643 7 1 -0.000001546 -0.000035977 -0.000025421 8 1 0.000158330 -0.000080416 0.000091490 9 6 0.000080106 0.000081630 0.000093988 10 6 0.000340652 -0.000123017 -0.000162158 11 8 0.000099686 0.000001357 -0.000012217 12 8 -0.000015596 -0.000023674 -0.000192060 13 8 -0.000602924 0.000053059 0.000092816 14 8 -0.000102708 -0.000053910 0.000170262 15 6 0.000048391 0.000042851 0.000006393 16 1 0.000033021 -0.000025625 -0.000002022 17 1 -0.000004776 0.000008104 0.000013900 18 1 -0.000005710 -0.000002849 -0.000011024 19 6 0.000188842 0.000038599 0.000095224 20 1 -0.000158607 -0.000028492 0.000007692 21 1 0.000116251 0.000037993 -0.000124302 22 1 0.000097051 -0.000016143 0.000023557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838434 RMS 0.000525398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003345903 RMS 0.000384447 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22177 -0.00013 0.00069 0.00137 0.00650 Eigenvalues --- 0.01097 0.01342 0.01547 0.02200 0.02793 Eigenvalues --- 0.03786 0.04904 0.05262 0.05786 0.05994 Eigenvalues --- 0.06014 0.06044 0.06130 0.06757 0.08486 Eigenvalues --- 0.08976 0.10303 0.10346 0.11369 0.11443 Eigenvalues --- 0.13255 0.13433 0.14105 0.14290 0.14382 Eigenvalues --- 0.14826 0.14875 0.15214 0.17373 0.18109 Eigenvalues --- 0.20533 0.21460 0.21951 0.22809 0.25852 Eigenvalues --- 0.25880 0.26260 0.26282 0.26577 0.26925 Eigenvalues --- 0.27271 0.27596 0.27697 0.29510 0.35973 Eigenvalues --- 0.36096 0.39562 0.40115 0.47831 0.50165 Eigenvalues --- 0.51073 0.59357 0.82757 0.91153 0.91657 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 -0.35209 -0.34633 0.33061 -0.29174 0.26153 R6 D16 R1 D3 A3 1 0.25957 0.25765 0.25186 0.22177 0.18719 RFO step: Lambda0=4.608591968D-06 Lambda=-5.42455542D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15818777 RMS(Int)= 0.05915410 Iteration 2 RMS(Cart)= 0.12873333 RMS(Int)= 0.01317340 Iteration 3 RMS(Cart)= 0.01396469 RMS(Int)= 0.00012487 Iteration 4 RMS(Cart)= 0.00014005 RMS(Int)= 0.00008369 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68837 -0.00018 0.00000 0.00215 0.00215 2.69052 R2 2.62672 -0.00335 0.00000 -0.02844 -0.02844 2.59828 R3 2.03695 -0.00009 0.00000 0.00241 0.00241 2.03936 R4 2.06987 0.00003 0.00000 0.00017 0.00017 2.07005 R5 2.80780 0.00001 0.00000 -0.00301 -0.00301 2.80479 R6 2.69136 -0.00014 0.00000 0.00042 0.00042 2.69178 R7 2.06951 0.00002 0.00000 0.00093 0.00093 2.07044 R8 2.80278 -0.00002 0.00000 -0.00129 -0.00129 2.80149 R9 2.03223 -0.00013 0.00000 0.00120 0.00120 2.03343 R10 2.28355 0.00005 0.00000 0.00296 0.00296 2.28651 R11 2.60548 0.00002 0.00000 -0.00306 -0.00306 2.60242 R12 2.28471 0.00001 0.00000 0.00006 0.00006 2.28477 R13 2.60710 0.00001 0.00000 0.00407 0.00407 2.61118 R14 2.74879 -0.00003 0.00000 -0.00078 -0.00078 2.74801 R15 2.74705 0.00003 0.00000 0.00078 0.00078 2.74783 R16 2.06920 0.00001 0.00000 0.00027 0.00027 2.06947 R17 2.06879 0.00001 0.00000 0.00121 0.00121 2.07001 R18 2.06837 0.00001 0.00000 -0.00273 -0.00273 2.06564 R19 2.07030 0.00004 0.00000 -0.00341 -0.00341 2.06689 R20 2.06653 -0.00004 0.00000 0.00197 0.00197 2.06850 R21 2.07493 0.00009 0.00000 0.00115 0.00115 2.07608 A1 1.79985 -0.00029 0.00000 0.01160 0.01152 1.81137 A2 2.20107 0.00022 0.00000 -0.00641 -0.00650 2.19457 A3 2.27679 0.00005 0.00000 -0.00284 -0.00292 2.27386 A4 2.13879 0.00004 0.00000 0.00410 0.00388 2.14267 A5 2.11358 -0.00005 0.00000 0.00534 0.00512 2.11870 A6 1.96791 0.00003 0.00000 0.00318 0.00296 1.97087 A7 2.09472 -0.00001 0.00000 -0.00069 -0.00087 2.09385 A8 2.14509 0.00003 0.00000 0.01030 0.01013 2.15522 A9 1.98648 0.00002 0.00000 0.00112 0.00094 1.98743 A10 1.80899 -0.00032 0.00000 0.01231 0.01209 1.82108 A11 2.26739 0.00006 0.00000 -0.00482 -0.00504 2.26235 A12 2.20000 0.00027 0.00000 -0.00329 -0.00350 2.19650 A13 2.24754 -0.00012 0.00000 -0.01851 -0.01853 2.22901 A14 1.90800 0.00007 0.00000 0.01861 0.01859 1.92659 A15 2.12742 0.00005 0.00000 0.00015 0.00012 2.12754 A16 2.27098 -0.00001 0.00000 0.00947 0.00946 2.28044 A17 1.87470 -0.00002 0.00000 -0.00353 -0.00354 1.87115 A18 2.13643 0.00004 0.00000 -0.00550 -0.00552 2.13091 A19 2.03445 -0.00007 0.00000 -0.01015 -0.01015 2.02430 A20 2.03348 0.00009 0.00000 -0.00696 -0.00696 2.02652 A21 1.78829 0.00006 0.00000 -0.00692 -0.00697 1.78132 A22 1.90523 -0.00002 0.00000 0.02337 0.02340 1.92863 A23 1.91880 -0.00002 0.00000 -0.01878 -0.01879 1.90001 A24 1.95539 -0.00001 0.00000 -0.00026 -0.00027 1.95512 A25 1.95687 -0.00002 0.00000 0.00282 0.00273 1.95960 A26 1.93355 0.00001 0.00000 -0.00043 -0.00037 1.93318 A27 1.93688 0.00007 0.00000 -0.01434 -0.01440 1.92248 A28 1.80155 -0.00015 0.00000 -0.01924 -0.01928 1.78227 A29 1.86495 0.00001 0.00000 0.03060 0.03063 1.89557 A30 1.95616 0.00003 0.00000 0.00612 0.00597 1.96212 A31 1.93782 0.00005 0.00000 0.00842 0.00841 1.94623 A32 1.96000 -0.00003 0.00000 -0.01262 -0.01253 1.94747 D1 1.04591 0.00000 0.00000 -0.01555 -0.01556 1.03035 D2 -2.49648 0.00006 0.00000 0.02370 0.02374 -2.47274 D3 -2.19852 -0.00010 0.00000 0.00645 0.00642 -2.19210 D4 0.54227 -0.00004 0.00000 0.04571 0.04572 0.58799 D5 0.35684 -0.00017 0.00000 -0.01563 -0.01563 0.34120 D6 -2.66338 -0.00023 0.00000 -0.05305 -0.05302 -2.71640 D7 -2.67555 -0.00007 0.00000 -0.03877 -0.03879 -2.71434 D8 0.58742 -0.00013 0.00000 -0.07618 -0.07618 0.51124 D9 2.41463 0.00013 0.00000 0.25293 0.25295 2.66758 D10 -0.75023 0.00015 0.00000 0.26569 0.26565 -0.48457 D11 -1.09164 0.00019 0.00000 0.28879 0.28883 -0.80281 D12 2.02669 0.00021 0.00000 0.30155 0.30153 2.32822 D13 -2.36571 -0.00012 0.00000 0.00050 0.00048 -2.36523 D14 0.66076 -0.00008 0.00000 0.03578 0.03581 0.69656 D15 1.15405 -0.00023 0.00000 -0.03403 -0.03405 1.12000 D16 -2.10267 -0.00019 0.00000 0.00125 0.00127 -2.10140 D17 0.21784 -0.00006 0.00000 -0.06413 -0.06413 0.15372 D18 -2.97371 -0.00001 0.00000 -0.05412 -0.05408 -3.02778 D19 -2.56676 -0.00016 0.00000 -0.09622 -0.09626 -2.66303 D20 0.52487 -0.00011 0.00000 -0.08620 -0.08621 0.43866 D21 3.12362 0.00000 0.00000 0.00123 0.00117 3.12479 D22 -0.03933 0.00002 0.00000 0.01263 0.01269 -0.02664 D23 2.99880 -0.00010 0.00000 -0.03506 -0.03502 2.96378 D24 -0.18804 -0.00006 0.00000 -0.02546 -0.02550 -0.21355 D25 0.61585 0.00028 0.00000 0.40116 0.40104 1.01688 D26 2.71440 0.00026 0.00000 0.39011 0.39033 3.10473 D27 -1.49910 0.00016 0.00000 0.37997 0.37988 -1.11922 D28 3.05700 -0.00002 0.00000 0.35643 0.35650 -2.86969 D29 -1.15067 -0.00001 0.00000 0.36293 0.36299 -0.78768 D30 0.97365 -0.00003 0.00000 0.36551 0.36538 1.33903 Item Value Threshold Converged? Maximum Force 0.003346 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 1.075844 0.001800 NO RMS Displacement 0.267431 0.001200 NO Predicted change in Energy=-5.872998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458692 2.101881 -0.004022 2 6 0 0.469891 0.956157 -0.849177 3 6 0 -1.567706 1.299249 -0.377058 4 6 0 -0.865799 2.469145 0.032417 5 1 0 1.308037 2.499729 0.529799 6 1 0 0.116995 0.980737 -1.885907 7 1 0 -2.387625 1.377687 -1.099541 8 1 0 -1.306226 3.429794 0.235029 9 6 0 1.348939 -0.205535 -0.565129 10 6 0 -1.566195 0.032765 0.393511 11 8 0 -1.142511 -0.216822 1.498043 12 8 0 1.170706 -1.361658 -0.874388 13 8 0 -2.220591 -0.912742 -0.372703 14 8 0 2.471142 0.198996 0.123005 15 6 0 3.411697 -0.848873 0.485903 16 1 0 4.030016 -0.350342 1.239842 17 1 0 2.881490 -1.714866 0.896804 18 1 0 3.985905 -1.130833 -0.400455 19 6 0 -2.131469 -2.286105 0.096964 20 1 0 -2.531136 -2.363824 1.112107 21 1 0 -2.745468 -2.819708 -0.635451 22 1 0 -1.080942 -2.604451 0.052159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423761 0.000000 3 C 2.211258 2.119531 0.000000 4 C 1.374950 2.202364 1.424430 0.000000 5 H 1.079183 2.233087 3.245526 2.230221 0.000000 6 H 2.217027 1.095422 2.283921 2.619391 3.092176 7 H 3.134667 2.899271 1.095628 2.188279 4.191855 8 H 2.221585 3.232488 2.232094 1.076046 2.790391 9 C 2.536050 1.484230 3.287334 3.523640 2.918732 10 C 2.922232 2.557845 1.482485 2.560643 3.790211 11 O 3.193186 3.079799 2.448524 3.072304 3.784486 12 O 3.641510 2.421578 3.850541 4.432234 4.111072 13 O 4.049992 3.310364 2.306336 3.665617 4.991061 14 O 2.772555 2.350199 4.215793 4.036949 2.609917 15 C 4.203238 3.700648 5.491228 5.432482 3.954801 16 H 4.507211 4.329599 6.055577 5.777230 4.004527 17 H 4.609662 3.999827 5.522948 5.682894 4.513674 18 H 4.800919 4.113299 6.062049 6.056917 4.606227 19 C 5.096425 4.263159 3.660231 4.921229 5.909464 20 H 5.488838 4.886213 4.069879 5.224622 6.223543 21 H 5.906554 4.964007 4.291818 5.652537 6.788602 22 H 4.952089 3.986905 3.957277 5.078194 5.655795 6 7 8 9 10 6 H 0.000000 7 H 2.655007 0.000000 8 H 3.538617 2.676125 0.000000 9 C 2.160875 4.093177 4.572284 0.000000 10 C 2.987896 2.170891 3.410646 3.077951 0.000000 11 O 3.804158 3.292448 3.862618 3.234831 1.209047 12 O 2.760487 4.496268 5.506724 1.209970 3.323042 13 O 3.367397 2.408788 4.479177 3.643997 1.381775 14 O 3.191998 5.146994 4.971833 1.377140 4.049802 15 C 4.452866 6.411189 6.374067 2.402816 5.056207 16 H 5.182066 7.045915 6.616235 3.235284 5.672797 17 H 4.759431 6.427507 6.666516 2.600776 4.805145 18 H 4.651210 6.885004 7.014971 2.799443 5.728015 19 C 4.433917 3.862721 5.776815 4.108574 2.405127 20 H 5.214094 4.348666 5.986292 4.746190 2.681629 21 H 4.919422 4.238108 6.471896 4.858293 3.253621 22 H 4.247907 4.346407 6.041217 3.469893 2.703127 11 12 13 14 15 11 O 0.000000 12 O 3.505717 0.000000 13 O 2.268535 3.457472 0.000000 14 O 3.888717 2.263088 4.847066 0.000000 15 C 4.707943 2.671214 5.697715 1.454087 0.000000 16 H 5.180688 3.697077 6.479713 1.994789 1.095114 17 H 4.335690 2.487701 5.318485 2.104760 1.095401 18 H 5.544399 2.864129 6.210388 2.082537 1.093090 19 C 2.687563 3.564055 1.454185 5.230720 5.739652 20 H 2.585893 4.319044 2.099223 5.706939 6.164777 21 H 3.727772 4.185621 1.995257 6.074606 6.561426 22 H 2.791978 2.733668 2.083551 4.525663 4.842932 16 17 18 19 20 16 H 0.000000 17 H 1.816236 0.000000 18 H 1.817053 1.801029 0.000000 19 C 6.558753 5.108406 6.245345 0.000000 20 H 6.864339 5.455642 6.802935 1.093751 0.000000 21 H 7.451287 5.935582 6.943983 1.094604 1.818716 22 H 5.710822 4.147969 5.296163 1.098617 1.812307 21 22 21 H 0.000000 22 H 1.813778 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.499937 2.085503 0.084712 2 6 0 0.489062 0.965997 -0.794880 3 6 0 -1.543908 1.355723 -0.339296 4 6 0 -0.813475 2.491115 0.114967 5 1 0 1.353113 2.441365 0.641568 6 1 0 0.151645 1.032452 -1.834920 7 1 0 -2.350916 1.480527 -1.069750 8 1 0 -1.228056 3.458004 0.341072 9 6 0 1.329237 -0.229619 -0.534984 10 6 0 -1.590735 0.067079 0.392117 11 8 0 -1.190184 -0.228352 1.493968 12 8 0 1.121198 -1.370002 -0.881785 13 8 0 -2.262025 -0.834784 -0.411196 14 8 0 2.453155 0.120067 0.179889 15 6 0 3.357069 -0.966056 0.522883 16 1 0 3.979234 -0.509310 1.299779 17 1 0 2.795724 -1.827744 0.900094 18 1 0 3.935064 -1.238248 -0.364067 19 6 0 -2.220228 -2.223757 0.017363 20 1 0 -2.636240 -2.320048 1.024315 21 1 0 -2.839416 -2.716323 -0.739038 22 1 0 -1.179066 -2.572013 -0.023356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2707526 0.7744292 0.5654983 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3782644374 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.010959 -0.005347 -0.001499 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150785806711 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011318891 -0.002284036 -0.001387656 2 6 0.000705305 -0.000200390 -0.000378816 3 6 -0.000807067 -0.000340411 0.000086733 4 6 -0.010919462 0.002598221 0.002011605 5 1 0.000276808 -0.000728548 0.000691658 6 1 0.000494755 0.000262568 -0.000042887 7 1 -0.000082609 0.000147100 0.000227542 8 1 -0.000676867 0.000468912 -0.000979790 9 6 -0.000173127 0.000808587 -0.000901597 10 6 -0.000501372 0.000673092 0.000343636 11 8 -0.000412696 -0.000042318 0.000092221 12 8 -0.000250058 -0.000445038 0.000265008 13 8 0.001381366 -0.000050832 0.000214622 14 8 -0.000765244 -0.000903220 -0.000789449 15 6 0.000789523 0.000913623 0.000715800 16 1 0.000627102 -0.000539614 0.000265734 17 1 -0.000228289 0.000006811 0.000220714 18 1 0.000029637 0.000168523 -0.000312171 19 6 -0.000260345 -0.000301515 -0.000870124 20 1 0.000289704 0.000172080 -0.000031722 21 1 -0.000310408 -0.000539974 0.000269212 22 1 -0.000525550 0.000156381 0.000289727 ------------------------------------------------------------------- Cartesian Forces: Max 0.011318891 RMS 0.002065252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013183961 RMS 0.001583283 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22170 -0.00003 0.00119 0.00185 0.00650 Eigenvalues --- 0.01110 0.01349 0.01547 0.02200 0.02793 Eigenvalues --- 0.03786 0.04903 0.05262 0.05782 0.05994 Eigenvalues --- 0.06014 0.06043 0.06129 0.06755 0.08463 Eigenvalues --- 0.08961 0.10301 0.10345 0.11368 0.11442 Eigenvalues --- 0.13254 0.13433 0.14105 0.14290 0.14381 Eigenvalues --- 0.14826 0.14873 0.15214 0.17375 0.18114 Eigenvalues --- 0.20572 0.21464 0.21952 0.22815 0.25852 Eigenvalues --- 0.25879 0.26260 0.26282 0.26578 0.26932 Eigenvalues --- 0.27276 0.27596 0.27697 0.29510 0.35974 Eigenvalues --- 0.36096 0.39563 0.40115 0.47910 0.50168 Eigenvalues --- 0.51073 0.59357 0.82798 0.91153 0.91660 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 0.35120 0.34607 -0.33146 0.29092 -0.26218 R6 D16 R1 D3 A3 1 -0.25948 -0.25720 -0.25174 -0.22156 -0.18764 RFO step: Lambda0=9.937320813D-05 Lambda=-1.01258719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08848464 RMS(Int)= 0.00293366 Iteration 2 RMS(Cart)= 0.00379058 RMS(Int)= 0.00005330 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00005311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69052 0.00052 0.00000 -0.00095 -0.00095 2.68956 R2 2.59828 0.01318 0.00000 0.02551 0.02551 2.62378 R3 2.03936 0.00029 0.00000 -0.00195 -0.00195 2.03741 R4 2.07005 -0.00011 0.00000 -0.00005 -0.00005 2.06999 R5 2.80479 -0.00009 0.00000 0.00217 0.00217 2.80696 R6 2.69178 0.00053 0.00000 0.00048 0.00048 2.69226 R7 2.07044 -0.00008 0.00000 -0.00015 -0.00015 2.07028 R8 2.80149 0.00010 0.00000 0.00067 0.00067 2.80216 R9 2.03343 0.00051 0.00000 -0.00106 -0.00106 2.03237 R10 2.28651 0.00039 0.00000 -0.00186 -0.00186 2.28465 R11 2.60242 0.00032 0.00000 0.00152 0.00152 2.60394 R12 2.28477 -0.00005 0.00000 -0.00039 -0.00039 2.28438 R13 2.61118 0.00018 0.00000 -0.00176 -0.00176 2.60941 R14 2.74801 0.00032 0.00000 -0.00016 -0.00016 2.74785 R15 2.74783 0.00061 0.00000 -0.00065 -0.00065 2.74718 R16 2.06947 0.00029 0.00000 0.00012 0.00012 2.06959 R17 2.07001 0.00019 0.00000 0.00036 0.00036 2.07037 R18 2.06564 0.00023 0.00000 0.00088 0.00088 2.06652 R19 2.06689 -0.00015 0.00000 0.00111 0.00111 2.06799 R20 2.06850 0.00026 0.00000 -0.00039 -0.00039 2.06811 R21 2.07608 -0.00056 0.00000 -0.00239 -0.00239 2.07370 A1 1.81137 0.00166 0.00000 -0.01069 -0.01080 1.80057 A2 2.19457 -0.00114 0.00000 0.00502 0.00491 2.19948 A3 2.27386 -0.00047 0.00000 0.00362 0.00351 2.27738 A4 2.14267 -0.00012 0.00000 -0.00238 -0.00249 2.14018 A5 2.11870 0.00021 0.00000 -0.00311 -0.00322 2.11548 A6 1.97087 -0.00019 0.00000 -0.00261 -0.00273 1.96814 A7 2.09385 -0.00005 0.00000 -0.00099 -0.00110 2.09274 A8 2.15522 0.00010 0.00000 -0.00506 -0.00517 2.15005 A9 1.98743 -0.00021 0.00000 -0.00179 -0.00191 1.98552 A10 1.82108 0.00206 0.00000 -0.01106 -0.01125 1.80983 A11 2.26235 -0.00054 0.00000 0.00659 0.00639 2.26874 A12 2.19650 -0.00155 0.00000 0.00176 0.00158 2.19808 A13 2.22901 0.00033 0.00000 0.01145 0.01145 2.24046 A14 1.92659 -0.00063 0.00000 -0.01213 -0.01213 1.91446 A15 2.12754 0.00030 0.00000 0.00066 0.00065 2.12820 A16 2.28044 0.00012 0.00000 -0.00280 -0.00281 2.27763 A17 1.87115 0.00009 0.00000 0.00096 0.00096 1.87211 A18 2.13091 -0.00022 0.00000 0.00162 0.00161 2.13252 A19 2.02430 0.00092 0.00000 0.00630 0.00630 2.03060 A20 2.02652 0.00220 0.00000 0.00748 0.00748 2.03400 A21 1.78132 0.00141 0.00000 0.00684 0.00684 1.78816 A22 1.92863 -0.00039 0.00000 -0.00229 -0.00229 1.92633 A23 1.90001 -0.00055 0.00000 -0.00208 -0.00208 1.89793 A24 1.95512 -0.00034 0.00000 -0.00183 -0.00183 1.95329 A25 1.95960 -0.00028 0.00000 -0.00201 -0.00201 1.95759 A26 1.93318 0.00020 0.00000 0.00158 0.00157 1.93476 A27 1.92248 -0.00048 0.00000 0.00149 0.00147 1.92395 A28 1.78227 0.00103 0.00000 0.00973 0.00973 1.79200 A29 1.89557 0.00005 0.00000 -0.00732 -0.00733 1.88824 A30 1.96212 -0.00023 0.00000 -0.00266 -0.00268 1.95944 A31 1.94623 -0.00032 0.00000 -0.00525 -0.00526 1.94097 A32 1.94747 0.00006 0.00000 0.00500 0.00501 1.95248 D1 1.03035 -0.00027 0.00000 0.01441 0.01440 1.04475 D2 -2.47274 -0.00066 0.00000 -0.01392 -0.01391 -2.48665 D3 -2.19210 0.00028 0.00000 -0.01007 -0.01008 -2.20219 D4 0.58799 -0.00011 0.00000 -0.03840 -0.03839 0.54960 D5 0.34120 0.00113 0.00000 0.01228 0.01226 0.35346 D6 -2.71640 0.00150 0.00000 0.04739 0.04742 -2.66898 D7 -2.71434 0.00058 0.00000 0.03829 0.03826 -2.67609 D8 0.51124 0.00095 0.00000 0.07340 0.07342 0.58466 D9 2.66758 -0.00015 0.00000 -0.12151 -0.12151 2.54606 D10 -0.48457 -0.00015 0.00000 -0.12387 -0.12388 -0.60845 D11 -0.80281 -0.00051 0.00000 -0.14721 -0.14719 -0.95000 D12 2.32822 -0.00050 0.00000 -0.14957 -0.14956 2.17866 D13 -2.36523 0.00050 0.00000 0.00105 0.00101 -2.36422 D14 0.69656 0.00020 0.00000 -0.03197 -0.03192 0.66464 D15 1.12000 0.00110 0.00000 0.02933 0.02929 1.14928 D16 -2.10140 0.00080 0.00000 -0.00368 -0.00364 -2.10504 D17 0.15372 0.00024 0.00000 0.02102 0.02103 0.17475 D18 -3.02778 -0.00012 0.00000 0.01459 0.01461 -3.01317 D19 -2.66303 0.00078 0.00000 0.04757 0.04755 -2.61547 D20 0.43866 0.00042 0.00000 0.04114 0.04113 0.47979 D21 3.12479 0.00010 0.00000 0.00920 0.00919 3.13399 D22 -0.02664 0.00010 0.00000 0.00708 0.00709 -0.01955 D23 2.96378 0.00071 0.00000 0.03238 0.03238 2.99616 D24 -0.21355 0.00039 0.00000 0.02649 0.02649 -0.18706 D25 1.01688 -0.00049 0.00000 -0.11261 -0.11261 0.90428 D26 3.10473 -0.00042 0.00000 -0.10972 -0.10970 2.99503 D27 -1.11922 0.00018 0.00000 -0.10230 -0.10232 -1.22154 D28 -2.86969 -0.00011 0.00000 -0.01831 -0.01831 -2.88799 D29 -0.78768 0.00009 0.00000 -0.01772 -0.01773 -0.80541 D30 1.33903 -0.00027 0.00000 -0.01858 -0.01858 1.32045 Item Value Threshold Converged? Maximum Force 0.013184 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.265189 0.001800 NO RMS Displacement 0.089108 0.001200 NO Predicted change in Energy=-5.230174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453501 2.083211 0.059949 2 6 0 0.484565 0.953805 -0.805577 3 6 0 -1.557331 1.288360 -0.407991 4 6 0 -0.882534 2.460545 0.039623 5 1 0 1.275543 2.450144 0.653261 6 1 0 0.186968 1.008235 -1.858364 7 1 0 -2.341508 1.366540 -1.169029 8 1 0 -1.330774 3.425196 0.198363 9 6 0 1.351338 -0.216441 -0.513030 10 6 0 -1.611092 0.032427 0.378495 11 8 0 -1.282843 -0.193876 1.519694 12 8 0 1.136857 -1.384476 -0.739621 13 8 0 -2.193344 -0.928873 -0.423757 14 8 0 2.522347 0.208775 0.075751 15 6 0 3.480694 -0.823502 0.435405 16 1 0 4.165026 -0.288430 1.102342 17 1 0 2.976060 -1.651248 0.945803 18 1 0 3.978983 -1.172387 -0.473360 19 6 0 -2.175105 -2.291094 0.084603 20 1 0 -2.577059 -2.320810 1.102012 21 1 0 -2.812728 -2.822205 -0.628882 22 1 0 -1.139722 -2.653517 0.056062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423256 0.000000 3 C 2.212285 2.106975 0.000000 4 C 1.388447 2.203086 1.424685 0.000000 5 H 1.078152 2.234476 3.240551 2.243648 0.000000 6 H 2.215070 1.095394 2.285745 2.618280 3.093922 7 H 3.136252 2.879086 1.095547 2.187759 4.192612 8 H 2.236900 3.226628 2.232725 1.075485 2.819671 9 C 2.534328 1.485380 3.276556 3.530137 2.911470 10 C 2.927411 2.577352 1.482841 2.557614 3.775382 11 O 3.214168 3.138119 2.447108 3.065422 3.779800 12 O 3.623691 2.428454 3.809551 4.412408 4.082115 13 O 4.038863 3.295673 2.306704 3.663482 4.960937 14 O 2.791753 2.341871 4.247739 4.082278 2.629026 15 C 4.213531 3.698059 5.527474 5.475342 3.953088 16 H 4.526222 4.327712 6.124765 5.845006 4.006317 17 H 4.592845 4.007640 5.570071 5.711108 4.449579 18 H 4.828287 4.103902 6.058904 6.090623 4.658390 19 C 5.103404 4.289014 3.665622 4.924514 5.891493 20 H 5.446613 4.871913 4.043026 5.182802 6.148652 21 H 5.933452 5.016135 4.303668 5.663921 6.793785 22 H 4.997496 4.048889 3.991007 5.120551 5.677808 6 7 8 9 10 6 H 0.000000 7 H 2.645138 0.000000 8 H 3.517864 2.670095 0.000000 9 C 2.159980 4.071029 4.578354 0.000000 10 C 3.031297 2.169837 3.409092 3.103667 0.000000 11 O 3.875138 3.284037 3.853037 3.327370 1.208841 12 O 2.806945 4.455503 5.486525 1.208987 3.287708 13 O 3.387679 2.417913 4.482073 3.616670 1.380842 14 O 3.135910 5.152376 5.020651 1.377945 4.148261 15 C 4.411946 6.424058 6.423227 2.408777 5.163540 16 H 5.125629 7.087527 6.694178 3.245219 5.830133 17 H 4.766051 6.469628 6.699087 2.612774 4.919204 18 H 4.588325 6.846803 7.055671 2.796412 5.781537 19 C 4.498899 3.870087 5.779430 4.134871 2.408991 20 H 5.242729 4.337010 5.948646 4.740152 2.644673 21 H 5.018174 4.249634 6.473835 4.913540 3.256941 22 H 4.339765 4.371041 6.083379 3.531088 2.745988 11 12 13 14 15 11 O 0.000000 12 O 3.518094 0.000000 13 O 2.268531 3.376031 0.000000 14 O 4.089813 2.263373 4.876627 0.000000 15 C 4.925789 2.681221 5.739684 1.453745 0.000000 16 H 5.464650 3.709980 6.570237 1.999874 1.095179 17 H 4.537790 2.508882 5.396319 2.102981 1.095593 18 H 5.711091 2.862438 6.177327 2.081086 1.093557 19 C 2.693315 3.531345 1.454101 5.321229 5.853628 20 H 2.524540 4.249884 2.100642 5.784112 6.275562 21 H 3.723580 4.204588 2.002603 6.176275 6.688400 22 H 2.865753 2.725140 2.077196 4.647994 4.984085 16 17 18 19 20 16 H 0.000000 17 H 1.815328 0.000000 18 H 1.816269 1.802550 0.000000 19 C 6.726345 5.261708 6.279779 0.000000 20 H 7.041753 5.595521 6.839763 1.094335 0.000000 21 H 7.622743 6.112352 6.990953 1.094397 1.817397 22 H 5.901583 4.328492 5.354920 1.097353 1.808493 21 22 21 H 0.000000 22 H 1.815642 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.519903 2.063713 0.126033 2 6 0 0.521122 0.953904 -0.765024 3 6 0 -1.512401 1.358393 -0.390172 4 6 0 -0.800134 2.493015 0.094632 5 1 0 1.345999 2.384870 0.739901 6 1 0 0.242477 1.043752 -1.820568 7 1 0 -2.280891 1.484237 -1.160763 8 1 0 -1.213365 3.470492 0.269127 9 6 0 1.337495 -0.255465 -0.486970 10 6 0 -1.626852 0.087955 0.365941 11 8 0 -1.325591 -0.176791 1.506312 12 8 0 1.081821 -1.408840 -0.743889 13 8 0 -2.232946 -0.831535 -0.467073 14 8 0 2.514571 0.110466 0.128919 15 6 0 3.426691 -0.966155 0.478634 16 1 0 4.120506 -0.473353 1.167969 17 1 0 2.882589 -1.785057 0.962036 18 1 0 3.925451 -1.313397 -0.430502 19 6 0 -2.275164 -2.204633 0.009613 20 1 0 -2.693957 -2.241818 1.019960 21 1 0 -2.921425 -2.694235 -0.725466 22 1 0 -1.254174 -2.606253 -0.011961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2868707 0.7573352 0.5547148 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4536838649 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005042 0.004032 0.004491 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151252998527 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001967324 0.000515574 0.000044910 2 6 -0.000304394 -0.000134085 0.000114318 3 6 0.000312474 0.000142583 -0.000156219 4 6 0.001708475 -0.000660532 -0.000050488 5 1 -0.000059084 0.000078796 -0.000049836 6 1 0.000059560 0.000060015 -0.000020019 7 1 -0.000033083 -0.000000343 0.000014090 8 1 0.000184010 -0.000053218 0.000104909 9 6 0.000016698 0.000306299 -0.000059460 10 6 -0.000132574 -0.000227874 0.000081349 11 8 0.000048446 0.000053447 -0.000030833 12 8 -0.000164672 -0.000116075 0.000059412 13 8 0.000108663 -0.000048591 -0.000331582 14 8 -0.000116304 -0.000261332 -0.000058333 15 6 0.000228636 0.000259324 0.000149663 16 1 0.000162990 -0.000135913 0.000007194 17 1 -0.000100787 0.000023228 0.000053195 18 1 0.000012562 0.000008612 -0.000094083 19 6 -0.000126009 0.000086862 0.000285294 20 1 0.000065108 -0.000014926 0.000027236 21 1 -0.000026002 0.000173524 0.000005721 22 1 0.000122611 -0.000055375 -0.000096438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967324 RMS 0.000361855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309978 RMS 0.000291263 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22193 -0.00016 0.00099 0.00160 0.00649 Eigenvalues --- 0.01139 0.01355 0.01547 0.02202 0.02793 Eigenvalues --- 0.03787 0.04904 0.05262 0.05786 0.05994 Eigenvalues --- 0.06014 0.06043 0.06131 0.06757 0.08487 Eigenvalues --- 0.08976 0.10303 0.10347 0.11368 0.11443 Eigenvalues --- 0.13255 0.13433 0.14105 0.14287 0.14383 Eigenvalues --- 0.14828 0.14873 0.15215 0.17376 0.18123 Eigenvalues --- 0.20624 0.21462 0.21954 0.22822 0.25853 Eigenvalues --- 0.25879 0.26261 0.26281 0.26579 0.26939 Eigenvalues --- 0.27281 0.27596 0.27697 0.29511 0.35975 Eigenvalues --- 0.36098 0.39563 0.40117 0.47976 0.50168 Eigenvalues --- 0.51074 0.59357 0.82832 0.91153 0.91661 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 0.35225 0.34658 -0.33151 0.29080 -0.26192 R6 D16 R1 D3 A3 1 -0.25935 -0.25715 -0.25159 -0.22118 -0.18708 RFO step: Lambda0=3.580298550D-06 Lambda=-3.47068733D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13639317 RMS(Int)= 0.06712744 Iteration 2 RMS(Cart)= 0.08314374 RMS(Int)= 0.02662232 Iteration 3 RMS(Cart)= 0.05100968 RMS(Int)= 0.00318961 Iteration 4 RMS(Cart)= 0.00332958 RMS(Int)= 0.00005002 Iteration 5 RMS(Cart)= 0.00000975 RMS(Int)= 0.00004959 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68956 -0.00010 0.00000 -0.00138 -0.00138 2.68818 R2 2.62378 -0.00231 0.00000 -0.01461 -0.01461 2.60918 R3 2.03741 -0.00005 0.00000 0.00068 0.00068 2.03809 R4 2.06999 0.00001 0.00000 0.00000 0.00000 2.06999 R5 2.80696 -0.00003 0.00000 -0.00020 -0.00020 2.80676 R6 2.69226 -0.00019 0.00000 -0.00216 -0.00216 2.69010 R7 2.07028 0.00001 0.00000 -0.00094 -0.00094 2.06935 R8 2.80216 -0.00001 0.00000 0.00063 0.00063 2.80279 R9 2.03237 -0.00011 0.00000 0.00045 0.00045 2.03282 R10 2.28465 0.00013 0.00000 0.00008 0.00008 2.28473 R11 2.60394 0.00015 0.00000 0.00004 0.00004 2.60398 R12 2.28438 -0.00003 0.00000 0.00067 0.00067 2.28505 R13 2.60941 -0.00010 0.00000 -0.00194 -0.00194 2.60747 R14 2.74785 -0.00010 0.00000 0.00157 0.00157 2.74943 R15 2.74718 0.00012 0.00000 0.00020 0.00020 2.74738 R16 2.06959 0.00004 0.00000 -0.00097 -0.00097 2.06862 R17 2.07037 0.00005 0.00000 -0.00120 -0.00120 2.06917 R18 2.06652 0.00008 0.00000 0.00398 0.00398 2.07051 R19 2.06799 0.00000 0.00000 0.00165 0.00165 2.06965 R20 2.06811 -0.00007 0.00000 -0.00179 -0.00179 2.06632 R21 2.07370 0.00014 0.00000 0.00322 0.00322 2.07691 A1 1.80057 -0.00040 0.00000 0.00621 0.00618 1.80675 A2 2.19948 0.00025 0.00000 -0.00107 -0.00111 2.19838 A3 2.27738 0.00014 0.00000 -0.00362 -0.00365 2.27372 A4 2.14018 0.00002 0.00000 0.00030 0.00030 2.14048 A5 2.11548 -0.00003 0.00000 -0.00001 -0.00001 2.11547 A6 1.96814 0.00002 0.00000 0.00048 0.00048 1.96862 A7 2.09274 0.00002 0.00000 0.00384 0.00384 2.09658 A8 2.15005 -0.00007 0.00000 -0.00456 -0.00456 2.14549 A9 1.98552 0.00005 0.00000 0.00235 0.00235 1.98786 A10 1.80983 -0.00039 0.00000 0.00672 0.00669 1.81652 A11 2.26874 0.00005 0.00000 -0.00820 -0.00823 2.26051 A12 2.19808 0.00033 0.00000 0.00288 0.00286 2.20093 A13 2.24046 -0.00015 0.00000 0.00086 0.00083 2.24129 A14 1.91446 0.00009 0.00000 -0.00270 -0.00273 1.91173 A15 2.12820 0.00006 0.00000 0.00169 0.00167 2.12986 A16 2.27763 -0.00010 0.00000 -0.00779 -0.00779 2.26984 A17 1.87211 0.00006 0.00000 0.00408 0.00408 1.87619 A18 2.13252 0.00004 0.00000 0.00362 0.00362 2.13615 A19 2.03060 -0.00038 0.00000 -0.00223 -0.00223 2.02837 A20 2.03400 0.00039 0.00000 0.00464 0.00464 2.03863 A21 1.78816 0.00036 0.00000 0.00848 0.00837 1.79653 A22 1.92633 -0.00018 0.00000 -0.03603 -0.03598 1.89036 A23 1.89793 -0.00010 0.00000 0.02839 0.02838 1.92632 A24 1.95329 -0.00004 0.00000 0.00209 0.00205 1.95534 A25 1.95759 -0.00008 0.00000 -0.00312 -0.00331 1.95428 A26 1.93476 0.00006 0.00000 0.00050 0.00064 1.93540 A27 1.92395 0.00009 0.00000 0.01317 0.01317 1.93712 A28 1.79200 -0.00025 0.00000 0.00287 0.00285 1.79485 A29 1.88824 -0.00001 0.00000 -0.02040 -0.02039 1.86785 A30 1.95944 0.00006 0.00000 -0.00105 -0.00109 1.95836 A31 1.94097 0.00003 0.00000 -0.00149 -0.00146 1.93951 A32 1.95248 0.00005 0.00000 0.00668 0.00667 1.95915 D1 1.04475 0.00005 0.00000 -0.00970 -0.00971 1.03504 D2 -2.48665 0.00007 0.00000 -0.00716 -0.00717 -2.49382 D3 -2.20219 -0.00010 0.00000 0.00399 0.00399 -2.19819 D4 0.54960 -0.00008 0.00000 0.00652 0.00653 0.55613 D5 0.35346 -0.00030 0.00000 -0.00452 -0.00455 0.34891 D6 -2.66898 -0.00025 0.00000 -0.01768 -0.01766 -2.68664 D7 -2.67609 -0.00015 0.00000 -0.01934 -0.01936 -2.69545 D8 0.58466 -0.00010 0.00000 -0.03250 -0.03247 0.55219 D9 2.54606 -0.00012 0.00000 -0.11140 -0.11140 2.43466 D10 -0.60845 -0.00014 0.00000 -0.12480 -0.12480 -0.73325 D11 -0.95000 -0.00010 0.00000 -0.10912 -0.10912 -1.05912 D12 2.17866 -0.00012 0.00000 -0.12252 -0.12251 2.05615 D13 -2.36422 -0.00004 0.00000 -0.00410 -0.00412 -2.36834 D14 0.66464 -0.00011 0.00000 0.00734 0.00737 0.67201 D15 1.14928 -0.00007 0.00000 -0.00996 -0.01000 1.13929 D16 -2.10504 -0.00014 0.00000 0.00147 0.00150 -2.10354 D17 0.17475 -0.00003 0.00000 0.03325 0.03325 0.20799 D18 -3.01317 -0.00002 0.00000 0.03130 0.03131 -2.98187 D19 -2.61547 -0.00005 0.00000 0.02730 0.02730 -2.58817 D20 0.47979 -0.00004 0.00000 0.02536 0.02536 0.50515 D21 3.13399 0.00005 0.00000 -0.01330 -0.01330 3.12069 D22 -0.01955 0.00002 0.00000 -0.02568 -0.02568 -0.04523 D23 2.99616 0.00000 0.00000 -0.00632 -0.00631 2.98984 D24 -0.18706 0.00000 0.00000 -0.00844 -0.00844 -0.19550 D25 0.90428 -0.00010 0.00000 -0.24089 -0.24095 0.66333 D26 2.99503 -0.00013 0.00000 -0.23433 -0.23431 2.76072 D27 -1.22154 -0.00020 0.00000 -0.23415 -0.23412 -1.45566 D28 -2.88799 -0.00007 0.00000 -0.51115 -0.51103 2.88416 D29 -0.80541 0.00000 0.00000 -0.52070 -0.52055 -1.32596 D30 1.32045 -0.00011 0.00000 -0.52438 -0.52465 0.79580 Item Value Threshold Converged? Maximum Force 0.002310 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 1.091508 0.001800 NO RMS Displacement 0.250822 0.001200 NO Predicted change in Energy=-3.484266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422014 2.069315 0.131789 2 6 0 0.489073 0.948933 -0.742181 3 6 0 -1.572869 1.295419 -0.425569 4 6 0 -0.903059 2.451615 0.065385 5 1 0 1.223297 2.436517 0.753318 6 1 0 0.227154 1.011368 -1.803965 7 1 0 -2.330356 1.390907 -1.210575 8 1 0 -1.346111 3.417335 0.233527 9 6 0 1.349788 -0.220478 -0.429632 10 6 0 -1.655357 0.026434 0.337766 11 8 0 -1.385949 -0.205260 1.493573 12 8 0 1.104778 -1.394944 -0.579135 13 8 0 -2.182134 -0.930985 -0.504699 14 8 0 2.562348 0.216950 0.057341 15 6 0 3.522037 -0.805436 0.441281 16 1 0 4.458007 -0.243930 0.524741 17 1 0 3.209170 -1.227491 1.401966 18 1 0 3.578154 -1.583871 -0.327725 19 6 0 -2.165514 -2.299895 -0.012113 20 1 0 -2.381676 -2.333298 1.061034 21 1 0 -2.947030 -2.781400 -0.606262 22 1 0 -1.167924 -2.707424 -0.228115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422524 0.000000 3 C 2.211136 2.114687 0.000000 4 C 1.380718 2.201873 1.423541 0.000000 5 H 1.078513 2.233496 3.241978 2.234921 0.000000 6 H 2.214580 1.095393 2.284895 2.616517 3.092417 7 H 3.136514 2.892043 1.095052 2.188687 4.192687 8 H 2.225708 3.226904 2.233462 1.075723 2.798936 9 C 2.533596 1.485274 3.292398 3.529935 2.911184 10 C 2.920832 2.572133 1.483175 2.553752 3.777278 11 O 3.208875 3.137908 2.443376 3.054815 3.786177 12 O 3.601759 2.428875 3.798872 4.386665 4.058272 13 O 4.023494 3.275033 2.309619 3.661012 4.951731 14 O 2.831577 2.339552 4.300735 4.123450 2.684012 15 C 4.239118 3.698278 5.578807 5.507373 3.986456 16 H 4.668486 4.333642 6.296361 6.018140 4.207184 17 H 4.500058 4.090613 5.707264 5.677385 4.217748 18 H 4.849550 4.016129 5.901942 6.043257 4.783046 19 C 5.079961 4.258488 3.667214 4.916976 5.873970 20 H 5.301619 4.718667 4.003966 5.106175 5.986790 21 H 5.951858 5.073526 4.305976 5.658037 6.816652 22 H 5.047243 4.047080 4.028117 5.174165 5.756846 6 7 8 9 10 6 H 0.000000 7 H 2.652738 0.000000 8 H 3.523523 2.675926 0.000000 9 C 2.160218 4.092663 4.576170 0.000000 10 C 3.016778 2.171353 3.406568 3.111392 0.000000 11 O 3.867304 3.279036 3.835687 3.344131 1.209195 12 O 2.839149 4.467642 5.461255 1.209029 3.237185 13 O 3.356411 2.431340 4.489075 3.603461 1.379816 14 O 3.090096 5.188867 5.054657 1.377965 4.231308 15 C 4.381570 6.465528 6.447776 2.412329 5.244819 16 H 4.989867 7.194852 6.868585 3.251524 6.122195 17 H 4.917611 6.660911 6.609860 2.797522 5.135024 18 H 4.488179 6.673771 7.040983 2.614353 5.515940 19 C 4.460948 3.884007 5.780872 4.105563 2.407173 20 H 5.118691 4.362631 5.901435 4.539815 2.572740 21 H 5.088715 4.260708 6.456973 5.005214 3.231647 22 H 4.273050 4.371818 6.144716 3.544628 2.834041 11 12 13 14 15 11 O 0.000000 12 O 3.451838 0.000000 13 O 2.270172 3.320330 0.000000 14 O 4.222567 2.264467 4.913630 0.000000 15 C 5.055280 2.689221 5.783443 1.453852 0.000000 16 H 5.923846 3.713155 6.754500 2.006090 1.094666 17 H 4.708340 2.895042 5.726208 2.076729 1.094958 18 H 5.464431 2.493288 5.799871 2.103115 1.095665 19 C 2.694867 3.440242 1.454934 5.356493 5.898068 20 H 2.388955 3.965605 2.111355 5.652834 6.129623 21 H 3.671891 4.282540 2.004849 6.307434 6.844751 22 H 3.045089 2.647829 2.064185 4.748513 5.105035 16 17 18 19 20 16 H 0.000000 17 H 1.815629 0.000000 18 H 1.815567 1.804158 0.000000 19 C 6.956022 5.660115 5.796725 0.000000 20 H 7.171773 5.709343 6.165213 1.095210 0.000000 21 H 7.909014 6.659311 6.640006 1.093448 1.816672 22 H 6.187625 4.899624 4.878273 1.099055 1.809715 21 22 21 H 0.000000 22 H 1.820353 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.494418 2.055795 0.145049 2 6 0 0.518180 0.938805 -0.735486 3 6 0 -1.528883 1.357604 -0.409840 4 6 0 -0.816201 2.486023 0.085361 5 1 0 1.310432 2.390250 0.765897 6 1 0 0.255262 1.016794 -1.795993 7 1 0 -2.284957 1.484898 -1.191689 8 1 0 -1.223566 3.466106 0.260497 9 6 0 1.337132 -0.262684 -0.432530 10 6 0 -1.654654 0.088020 0.346564 11 8 0 -1.390058 -0.159931 1.500107 12 8 0 1.049413 -1.426662 -0.587849 13 8 0 -2.218356 -0.844878 -0.499505 14 8 0 2.566253 0.127893 0.052754 15 6 0 3.489651 -0.930652 0.427594 16 1 0 4.445541 -0.403767 0.511025 17 1 0 3.164855 -1.346704 1.386937 18 1 0 3.515157 -1.706138 -0.346003 19 6 0 -2.249563 -2.216327 -0.014750 20 1 0 -2.463328 -2.248125 1.058925 21 1 0 -3.049860 -2.665879 -0.608936 22 1 0 -1.268033 -2.658318 -0.236482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3050104 0.7503375 0.5481005 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3402739448 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005853 -0.001499 -0.002389 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151214938437 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006507398 -0.001812705 0.000007748 2 6 0.001010958 0.000332492 -0.000398322 3 6 -0.001067293 -0.000383303 0.000461221 4 6 -0.005894279 0.002067909 0.000051704 5 1 0.000213259 -0.000372518 0.000294424 6 1 -0.000030832 -0.000056294 0.000042202 7 1 0.000040445 0.000037533 0.000040867 8 1 -0.000572051 0.000230260 -0.000493328 9 6 -0.000062820 -0.000683592 -0.000045519 10 6 0.000305525 0.000647114 -0.000120220 11 8 -0.000206148 -0.000099215 0.000093568 12 8 0.000361214 0.000260401 -0.000086563 13 8 -0.000003795 0.000046997 0.000678514 14 8 0.000255979 0.000538073 0.000021309 15 6 -0.000578179 -0.000562889 -0.000069636 16 1 -0.000275563 0.000320308 -0.000062048 17 1 0.000180547 -0.000093621 -0.000114743 18 1 0.000005060 0.000033978 0.000208074 19 6 0.000235635 -0.000225308 -0.000759894 20 1 -0.000094302 0.000049060 -0.000024921 21 1 -0.000011415 -0.000419312 0.000017183 22 1 -0.000319343 0.000144632 0.000258382 ------------------------------------------------------------------- Cartesian Forces: Max 0.006507398 RMS 0.001183425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007851940 RMS 0.000949720 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22185 0.00012 0.00125 0.00179 0.00646 Eigenvalues --- 0.01168 0.01361 0.01546 0.02202 0.02794 Eigenvalues --- 0.03785 0.04904 0.05262 0.05791 0.05994 Eigenvalues --- 0.06014 0.06044 0.06133 0.06757 0.08481 Eigenvalues --- 0.08970 0.10303 0.10348 0.11370 0.11445 Eigenvalues --- 0.13255 0.13433 0.14105 0.14288 0.14383 Eigenvalues --- 0.14831 0.14875 0.15215 0.17376 0.18134 Eigenvalues --- 0.20716 0.21460 0.21960 0.22835 0.25853 Eigenvalues --- 0.25880 0.26262 0.26282 0.26581 0.26958 Eigenvalues --- 0.27292 0.27596 0.27697 0.29512 0.35979 Eigenvalues --- 0.36101 0.39563 0.40122 0.48243 0.50169 Eigenvalues --- 0.51074 0.59358 0.82930 0.91154 0.91665 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 0.35259 0.34682 -0.33295 0.28953 -0.26286 R6 D16 R1 D3 A3 1 -0.25941 -0.25440 -0.25151 -0.21825 -0.18743 RFO step: Lambda0=4.382703254D-05 Lambda=-2.92160425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05660704 RMS(Int)= 0.00147080 Iteration 2 RMS(Cart)= 0.00207695 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68818 0.00028 0.00000 0.00134 0.00134 2.68952 R2 2.60918 0.00785 0.00000 0.01258 0.01258 2.62176 R3 2.03809 0.00020 0.00000 -0.00049 -0.00049 2.03760 R4 2.06999 -0.00004 0.00000 -0.00012 -0.00012 2.06987 R5 2.80676 0.00005 0.00000 0.00025 0.00025 2.80701 R6 2.69010 0.00047 0.00000 0.00189 0.00189 2.69199 R7 2.06935 -0.00005 0.00000 0.00039 0.00039 2.06974 R8 2.80279 -0.00004 0.00000 -0.00023 -0.00023 2.80256 R9 2.03282 0.00037 0.00000 -0.00043 -0.00043 2.03239 R10 2.28473 -0.00032 0.00000 0.00005 0.00005 2.28478 R11 2.60398 -0.00029 0.00000 -0.00005 -0.00005 2.60393 R12 2.28505 0.00006 0.00000 -0.00037 -0.00037 2.28467 R13 2.60747 0.00025 0.00000 0.00092 0.00092 2.60840 R14 2.74943 0.00025 0.00000 -0.00086 -0.00086 2.74857 R15 2.74738 -0.00024 0.00000 -0.00008 -0.00008 2.74730 R16 2.06862 -0.00008 0.00000 0.00031 0.00031 2.06892 R17 2.06917 -0.00012 0.00000 -0.00045 -0.00045 2.06872 R18 2.07051 -0.00017 0.00000 -0.00071 -0.00071 2.06980 R19 2.06965 -0.00001 0.00000 -0.00067 -0.00067 2.06898 R20 2.06632 0.00018 0.00000 0.00093 0.00093 2.06725 R21 2.07691 -0.00039 0.00000 -0.00169 -0.00169 2.07522 A1 1.80675 0.00136 0.00000 -0.00570 -0.00572 1.80103 A2 2.19838 -0.00088 0.00000 0.00059 0.00057 2.19895 A3 2.27372 -0.00044 0.00000 0.00411 0.00409 2.27782 A4 2.14048 -0.00007 0.00000 -0.00107 -0.00107 2.13941 A5 2.11547 0.00011 0.00000 -0.00037 -0.00037 2.11510 A6 1.96862 -0.00005 0.00000 0.00020 0.00020 1.96882 A7 2.09658 -0.00002 0.00000 -0.00202 -0.00202 2.09455 A8 2.14549 0.00007 0.00000 0.00212 0.00211 2.14760 A9 1.98786 -0.00007 0.00000 -0.00107 -0.00108 1.98679 A10 1.81652 0.00126 0.00000 -0.00636 -0.00637 1.81016 A11 2.26051 -0.00013 0.00000 0.00775 0.00773 2.26825 A12 2.20093 -0.00110 0.00000 -0.00232 -0.00233 2.19861 A13 2.24129 0.00040 0.00000 -0.00016 -0.00016 2.24112 A14 1.91173 -0.00026 0.00000 0.00133 0.00133 1.91306 A15 2.12986 -0.00013 0.00000 -0.00110 -0.00110 2.12876 A16 2.26984 0.00023 0.00000 0.00425 0.00425 2.27409 A17 1.87619 -0.00014 0.00000 -0.00264 -0.00264 1.87355 A18 2.13615 -0.00008 0.00000 -0.00154 -0.00154 2.13461 A19 2.02837 0.00096 0.00000 0.00222 0.00222 2.03059 A20 2.03863 -0.00078 0.00000 -0.00235 -0.00235 2.03628 A21 1.79653 -0.00075 0.00000 -0.00411 -0.00411 1.79242 A22 1.89036 0.00038 0.00000 0.00210 0.00210 1.89245 A23 1.92632 0.00022 0.00000 0.00128 0.00128 1.92760 A24 1.95534 0.00007 0.00000 -0.00017 -0.00017 1.95517 A25 1.95428 0.00018 0.00000 0.00161 0.00161 1.95589 A26 1.93540 -0.00012 0.00000 -0.00081 -0.00081 1.93459 A27 1.93712 -0.00023 0.00000 -0.00555 -0.00555 1.93157 A28 1.79485 0.00063 0.00000 -0.00055 -0.00056 1.79430 A29 1.86785 0.00004 0.00000 0.00822 0.00823 1.87608 A30 1.95836 -0.00016 0.00000 0.00012 0.00012 1.95847 A31 1.93951 -0.00010 0.00000 0.00134 0.00134 1.94085 A32 1.95915 -0.00012 0.00000 -0.00348 -0.00348 1.95567 D1 1.03504 -0.00014 0.00000 0.00999 0.00998 1.04502 D2 -2.49382 -0.00022 0.00000 0.00611 0.00611 -2.48772 D3 -2.19819 0.00029 0.00000 -0.00034 -0.00033 -2.19852 D4 0.55613 0.00021 0.00000 -0.00421 -0.00420 0.55193 D5 0.34891 0.00103 0.00000 0.00666 0.00663 0.35554 D6 -2.68664 0.00085 0.00000 0.01639 0.01640 -2.67024 D7 -2.69545 0.00060 0.00000 0.01792 0.01791 -2.67754 D8 0.55219 0.00042 0.00000 0.02765 0.02768 0.57987 D9 2.43466 0.00022 0.00000 0.06984 0.06984 2.50450 D10 -0.73325 0.00025 0.00000 0.07306 0.07306 -0.66019 D11 -1.05912 0.00013 0.00000 0.06607 0.06606 -0.99306 D12 2.05615 0.00016 0.00000 0.06929 0.06929 2.12544 D13 -2.36834 0.00005 0.00000 0.00216 0.00214 -2.36620 D14 0.67201 0.00030 0.00000 -0.00630 -0.00628 0.66573 D15 1.13929 0.00014 0.00000 0.00565 0.00563 1.14492 D16 -2.10354 0.00039 0.00000 -0.00281 -0.00279 -2.10633 D17 0.20799 0.00013 0.00000 -0.01448 -0.01449 0.19351 D18 -2.98187 0.00009 0.00000 -0.01291 -0.01290 -2.99477 D19 -2.58817 0.00021 0.00000 -0.01095 -0.01095 -2.59912 D20 0.50515 0.00017 0.00000 -0.00937 -0.00937 0.49578 D21 3.12069 -0.00009 0.00000 -0.00539 -0.00539 3.11531 D22 -0.04523 -0.00006 0.00000 -0.00239 -0.00239 -0.04762 D23 2.98984 0.00002 0.00000 -0.00804 -0.00804 2.98181 D24 -0.19550 0.00000 0.00000 -0.00641 -0.00641 -0.20192 D25 0.66333 0.00013 0.00000 0.10146 0.10145 0.76479 D26 2.76072 0.00019 0.00000 0.09858 0.09859 2.85931 D27 -1.45566 0.00037 0.00000 0.09788 0.09789 -1.35777 D28 2.88416 0.00001 0.00000 0.00376 0.00376 2.88793 D29 -1.32596 -0.00012 0.00000 0.00243 0.00243 -1.32353 D30 0.79580 0.00011 0.00000 0.00357 0.00357 0.79937 Item Value Threshold Converged? Maximum Force 0.007852 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.217693 0.001800 NO RMS Displacement 0.057151 0.001200 NO Predicted change in Energy=-1.317127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435157 2.079865 0.109631 2 6 0 0.484240 0.964393 -0.772929 3 6 0 -1.565647 1.294444 -0.411072 4 6 0 -0.898729 2.458973 0.066848 5 1 0 1.245686 2.437867 0.724047 6 1 0 0.209639 1.036774 -1.830802 7 1 0 -2.335161 1.382848 -1.185429 8 1 0 -1.348917 3.421556 0.232546 9 6 0 1.344927 -0.210422 -0.480606 10 6 0 -1.630925 0.027335 0.356792 11 8 0 -1.336019 -0.206802 1.505654 12 8 0 1.119020 -1.378797 -0.694333 13 8 0 -2.176437 -0.930021 -0.474550 14 8 0 2.531037 0.212930 0.078526 15 6 0 3.479457 -0.821508 0.458005 16 1 0 4.404230 -0.255767 0.610909 17 1 0 3.127935 -1.291115 1.382296 18 1 0 3.578025 -1.562478 -0.342565 19 6 0 -2.142185 -2.300963 0.010073 20 1 0 -2.430713 -2.345180 1.065301 21 1 0 -2.865105 -2.805288 -0.637806 22 1 0 -1.121673 -2.678263 -0.138783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423235 0.000000 3 C 2.211613 2.107584 0.000000 4 C 1.387373 2.202634 1.424540 0.000000 5 H 1.078253 2.234247 3.240294 2.242960 0.000000 6 H 2.214538 1.095327 2.287721 2.617672 3.092525 7 H 3.136506 2.879979 1.095260 2.188510 4.193045 8 H 2.235658 3.226313 2.232896 1.075497 2.818011 9 C 2.534063 1.485404 3.277331 3.529783 2.911095 10 C 2.922784 2.574543 1.483052 2.555982 3.770999 11 O 3.211665 3.142767 2.445467 3.060677 3.777616 12 O 3.616126 2.428922 3.799196 4.402179 4.073667 13 O 4.027543 3.279792 2.307669 3.662093 4.948760 14 O 2.806978 2.340737 4.265231 4.099773 2.649371 15 C 4.219844 3.698102 5.539460 5.484803 3.960307 16 H 4.632494 4.332450 6.251962 5.982239 4.152694 17 H 4.498248 4.089185 5.650752 5.657525 4.228648 18 H 4.832055 4.017685 5.884221 6.031667 4.751865 19 C 5.083724 4.263068 3.665612 4.919999 5.868895 20 H 5.357941 4.778003 4.021800 5.140405 6.042342 21 H 5.942652 5.044489 4.306716 5.663534 6.800289 22 H 5.012505 4.031134 4.006701 5.146181 5.702951 6 7 8 9 10 6 H 0.000000 7 H 2.648071 0.000000 8 H 3.517626 2.672014 0.000000 9 C 2.160419 4.071649 4.577844 0.000000 10 C 3.031866 2.170670 3.408182 3.100558 0.000000 11 O 3.881686 3.281341 3.845251 3.336572 1.208997 12 O 2.820198 4.449631 5.476605 1.209054 3.262555 13 O 3.376545 2.424851 4.485643 3.594142 1.380305 14 O 3.116591 5.161992 5.037167 1.377938 4.175381 15 C 4.402676 6.431938 6.431767 2.410525 5.181388 16 H 5.022670 7.164585 6.838463 3.248507 6.047133 17 H 4.925396 6.602174 6.601016 2.795965 5.043483 18 H 4.507437 6.659664 7.031793 2.614161 5.490880 19 C 4.478882 3.877747 5.781521 4.095250 2.408852 20 H 5.176532 4.355812 5.926129 4.604614 2.602012 21 H 5.063471 4.256902 6.467606 4.947971 3.245948 22 H 4.293812 4.365849 6.115335 3.505880 2.797354 11 12 13 14 15 11 O 0.000000 12 O 3.498675 0.000000 13 O 2.269484 3.333127 0.000000 14 O 4.143307 2.263780 4.875709 0.000000 15 C 4.966310 2.685166 5.733285 1.453811 0.000000 16 H 5.809770 3.709105 6.703582 2.002988 1.094828 17 H 4.595415 2.890643 5.631574 2.078042 1.094721 18 H 5.422324 2.490820 5.790618 2.103705 1.095291 19 C 2.696697 3.461507 1.454481 5.306915 5.830290 20 H 2.442319 4.078089 2.106768 5.668917 6.133554 21 H 3.699278 4.232178 2.004382 6.224237 6.737184 22 H 2.976279 2.649142 2.069206 4.663530 4.997408 16 17 18 19 20 16 H 0.000000 17 H 1.815465 0.000000 18 H 1.816375 1.803154 0.000000 19 C 6.884720 5.538678 5.778452 0.000000 20 H 7.161603 5.666578 6.220903 1.094855 0.000000 21 H 7.804011 6.503082 6.568537 1.093941 1.816857 22 H 6.079978 4.721973 4.834632 1.098161 1.809516 21 22 21 H 0.000000 22 H 1.817888 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.499367 2.064536 0.132822 2 6 0 0.512343 0.953743 -0.756879 3 6 0 -1.525907 1.351672 -0.397575 4 6 0 -0.820605 2.489504 0.089457 5 1 0 1.320162 2.390522 0.751416 6 1 0 0.243048 1.042324 -1.814884 7 1 0 -2.289983 1.471439 -1.173100 8 1 0 -1.237895 3.465896 0.260398 9 6 0 1.331450 -0.251801 -0.470253 10 6 0 -1.636581 0.082634 0.361857 11 8 0 -1.352776 -0.168888 1.509840 12 8 0 1.066100 -1.410326 -0.692113 13 8 0 -2.212548 -0.850046 -0.476959 14 8 0 2.529986 0.126952 0.094344 15 6 0 3.441375 -0.941875 0.469240 16 1 0 4.384639 -0.409229 0.627949 17 1 0 3.071615 -1.405073 1.389642 18 1 0 3.516458 -1.680622 -0.335917 19 6 0 -2.226602 -2.224448 -0.001210 20 1 0 -2.519130 -2.265522 1.053043 21 1 0 -2.964781 -2.699462 -0.654020 22 1 0 -1.219275 -2.635611 -0.150186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2891419 0.7597083 0.5546759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6554093062 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001850 -0.000021 -0.000918 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151337481421 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613283 0.000365412 -0.000101020 2 6 -0.000240292 -0.000067007 0.000144550 3 6 0.000268460 0.000019822 -0.000211891 4 6 0.000635245 -0.000270725 0.000164894 5 1 -0.000101565 0.000044618 -0.000011467 6 1 -0.000017653 -0.000026286 -0.000004265 7 1 -0.000037161 0.000006340 0.000016025 8 1 0.000110356 -0.000012371 0.000027948 9 6 0.000120037 -0.000035020 -0.000037837 10 6 -0.000050047 -0.000020667 0.000013801 11 8 0.000010894 -0.000027744 -0.000023113 12 8 0.000010994 0.000001578 0.000029508 13 8 0.000012593 0.000023514 0.000065817 14 8 0.000035220 0.000070802 -0.000025673 15 6 -0.000092504 -0.000087743 -0.000022813 16 1 -0.000049361 0.000048671 -0.000009775 17 1 0.000018807 -0.000015379 -0.000017086 18 1 0.000007155 0.000007289 0.000031597 19 6 -0.000031265 -0.000011865 -0.000055061 20 1 -0.000014247 0.000011501 -0.000014651 21 1 0.000002822 -0.000039452 0.000003496 22 1 0.000014794 0.000014713 0.000037015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635245 RMS 0.000141363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000971502 RMS 0.000126668 Search for a saddle point. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22518 0.00001 0.00114 0.00166 0.00657 Eigenvalues --- 0.01145 0.01373 0.01546 0.02205 0.02797 Eigenvalues --- 0.03766 0.04904 0.05262 0.05790 0.05995 Eigenvalues --- 0.06014 0.06044 0.06141 0.06790 0.08490 Eigenvalues --- 0.08946 0.10305 0.10348 0.11370 0.11445 Eigenvalues --- 0.13255 0.13436 0.14105 0.14287 0.14383 Eigenvalues --- 0.14830 0.14875 0.15221 0.17378 0.18165 Eigenvalues --- 0.20876 0.21461 0.21986 0.22858 0.25853 Eigenvalues --- 0.25880 0.26262 0.26282 0.26586 0.26974 Eigenvalues --- 0.27305 0.27596 0.27698 0.29514 0.35981 Eigenvalues --- 0.36104 0.39564 0.40133 0.48500 0.50175 Eigenvalues --- 0.51075 0.59359 0.83065 0.91156 0.91669 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 -0.35159 -0.34638 0.33178 -0.29351 0.26359 R6 D16 R1 D3 A3 1 0.25873 0.25392 0.25158 0.21887 0.18797 RFO step: Lambda0=1.215617790D-06 Lambda=-1.10611821D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02499328 RMS(Int)= 0.00054013 Iteration 2 RMS(Cart)= 0.00055811 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68952 0.00002 0.00000 -0.00025 -0.00025 2.68928 R2 2.62176 -0.00097 0.00000 -0.00237 -0.00237 2.61938 R3 2.03760 -0.00007 0.00000 -0.00001 -0.00001 2.03759 R4 2.06987 0.00001 0.00000 0.00010 0.00010 2.06997 R5 2.80701 0.00003 0.00000 -0.00004 -0.00004 2.80697 R6 2.69199 -0.00001 0.00000 -0.00047 -0.00047 2.69152 R7 2.06974 0.00002 0.00000 0.00019 0.00019 2.06993 R8 2.80256 0.00006 0.00000 0.00002 0.00002 2.80258 R9 2.03239 -0.00005 0.00000 0.00015 0.00015 2.03254 R10 2.28478 -0.00001 0.00000 0.00015 0.00015 2.28493 R11 2.60393 -0.00008 0.00000 -0.00027 -0.00027 2.60365 R12 2.28467 -0.00001 0.00000 -0.00011 -0.00011 2.28457 R13 2.60840 -0.00001 0.00000 0.00025 0.00025 2.60865 R14 2.74857 0.00001 0.00000 0.00004 0.00004 2.74861 R15 2.74730 -0.00005 0.00000 0.00003 0.00003 2.74733 R16 2.06892 -0.00002 0.00000 -0.00003 -0.00003 2.06889 R17 2.06872 -0.00001 0.00000 -0.00015 -0.00015 2.06857 R18 2.06980 -0.00003 0.00000 0.00020 0.00020 2.07000 R19 2.06898 -0.00001 0.00000 -0.00047 -0.00047 2.06851 R20 2.06725 0.00001 0.00000 0.00013 0.00013 2.06738 R21 2.07522 0.00000 0.00000 0.00013 0.00013 2.07536 A1 1.80103 -0.00025 0.00000 0.00159 0.00159 1.80261 A2 2.19895 0.00020 0.00000 0.00032 0.00032 2.19927 A3 2.27782 0.00005 0.00000 -0.00198 -0.00198 2.27584 A4 2.13941 0.00003 0.00000 0.00078 0.00078 2.14019 A5 2.11510 0.00000 0.00000 -0.00003 -0.00003 2.11507 A6 1.96882 -0.00003 0.00000 -0.00028 -0.00028 1.96854 A7 2.09455 -0.00003 0.00000 -0.00033 -0.00033 2.09422 A8 2.14760 0.00007 0.00000 0.00079 0.00079 2.14839 A9 1.98679 -0.00005 0.00000 -0.00047 -0.00047 1.98632 A10 1.81016 -0.00016 0.00000 0.00198 0.00198 1.81214 A11 2.26825 -0.00002 0.00000 -0.00257 -0.00257 2.26568 A12 2.19861 0.00017 0.00000 0.00050 0.00050 2.19911 A13 2.24112 0.00003 0.00000 -0.00051 -0.00051 2.24061 A14 1.91306 -0.00001 0.00000 0.00037 0.00037 1.91343 A15 2.12876 -0.00002 0.00000 0.00015 0.00015 2.12891 A16 2.27409 0.00003 0.00000 0.00036 0.00036 2.27445 A17 1.87355 0.00001 0.00000 0.00015 0.00015 1.87369 A18 2.13461 -0.00003 0.00000 -0.00048 -0.00048 2.13412 A19 2.03059 0.00001 0.00000 -0.00139 -0.00139 2.02920 A20 2.03628 -0.00014 0.00000 0.00002 0.00002 2.03630 A21 1.79242 -0.00012 0.00000 0.00000 0.00000 1.79242 A22 1.89245 0.00005 0.00000 -0.00277 -0.00277 1.88968 A23 1.92760 0.00004 0.00000 0.00269 0.00269 1.93028 A24 1.95517 0.00002 0.00000 0.00013 0.00013 1.95530 A25 1.95589 0.00003 0.00000 -0.00001 -0.00001 1.95587 A26 1.93459 -0.00002 0.00000 -0.00006 -0.00006 1.93453 A27 1.93157 -0.00004 0.00000 -0.00243 -0.00243 1.92913 A28 1.79430 0.00007 0.00000 -0.00146 -0.00146 1.79284 A29 1.87608 -0.00001 0.00000 0.00368 0.00368 1.87976 A30 1.95847 -0.00001 0.00000 0.00069 0.00069 1.95916 A31 1.94085 -0.00001 0.00000 0.00019 0.00020 1.94105 A32 1.95567 0.00001 0.00000 -0.00071 -0.00071 1.95496 D1 1.04502 0.00001 0.00000 -0.00082 -0.00082 1.04420 D2 -2.48772 -0.00001 0.00000 0.00062 0.00062 -2.48710 D3 -2.19852 -0.00008 0.00000 -0.00159 -0.00159 -2.20012 D4 0.55193 -0.00010 0.00000 -0.00016 -0.00016 0.55177 D5 0.35554 -0.00024 0.00000 -0.00563 -0.00563 0.34991 D6 -2.67024 -0.00010 0.00000 -0.00495 -0.00495 -2.67519 D7 -2.67754 -0.00015 0.00000 -0.00502 -0.00502 -2.68255 D8 0.57987 -0.00002 0.00000 -0.00433 -0.00433 0.57554 D9 2.50450 -0.00001 0.00000 0.00489 0.00489 2.50939 D10 -0.66019 0.00001 0.00000 0.00525 0.00525 -0.65494 D11 -0.99306 -0.00002 0.00000 0.00641 0.00641 -0.98665 D12 2.12544 0.00000 0.00000 0.00677 0.00677 2.13221 D13 -2.36620 0.00007 0.00000 0.00010 0.00011 -2.36610 D14 0.66573 -0.00008 0.00000 -0.00082 -0.00082 0.66491 D15 1.14492 0.00011 0.00000 0.00025 0.00025 1.14517 D16 -2.10633 -0.00003 0.00000 -0.00068 -0.00068 -2.10701 D17 0.19351 -0.00002 0.00000 0.00117 0.00117 0.19467 D18 -2.99477 -0.00001 0.00000 0.00171 0.00171 -2.99306 D19 -2.59912 0.00002 0.00000 0.00130 0.00130 -2.59783 D20 0.49578 0.00003 0.00000 0.00184 0.00184 0.49762 D21 3.11531 -0.00002 0.00000 -0.00254 -0.00254 3.11276 D22 -0.04762 0.00000 0.00000 -0.00222 -0.00222 -0.04984 D23 2.98181 0.00004 0.00000 0.00038 0.00038 2.98219 D24 -0.20192 0.00005 0.00000 0.00090 0.00090 -0.20101 D25 0.76479 0.00003 0.00000 0.05060 0.05060 0.81539 D26 2.85931 0.00003 0.00000 0.04942 0.04942 2.90873 D27 -1.35777 0.00007 0.00000 0.04949 0.04949 -1.30828 D28 2.88793 0.00001 0.00000 -0.04329 -0.04329 2.84464 D29 -1.32353 -0.00001 0.00000 -0.04436 -0.04436 -1.36788 D30 0.79937 0.00003 0.00000 -0.04455 -0.04455 0.75483 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.092026 0.001800 NO RMS Displacement 0.025017 0.001200 NO Predicted change in Energy=-5.000179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436755 2.079201 0.107481 2 6 0 0.482793 0.961679 -0.772434 3 6 0 -1.567313 1.295633 -0.405704 4 6 0 -0.896306 2.457411 0.072443 5 1 0 1.249640 2.439867 0.717196 6 1 0 0.201778 1.029954 -1.828950 7 1 0 -2.340904 1.388091 -1.175651 8 1 0 -1.343648 3.420501 0.243334 9 6 0 1.346318 -0.211347 -0.481405 10 6 0 -1.630980 0.025579 0.357438 11 8 0 -1.331821 -0.213828 1.504052 12 8 0 1.122144 -1.380070 -0.695505 13 8 0 -2.180377 -0.928261 -0.475606 14 8 0 2.531956 0.213838 0.076983 15 6 0 3.481310 -0.819193 0.458016 16 1 0 4.415957 -0.259291 0.565497 17 1 0 3.152137 -1.254713 1.406807 18 1 0 3.548689 -1.586771 -0.320556 19 6 0 -2.145067 -2.300392 0.005622 20 1 0 -2.479411 -2.350815 1.046696 21 1 0 -2.831598 -2.812231 -0.675225 22 1 0 -1.114210 -2.664462 -0.098776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423104 0.000000 3 C 2.212154 2.109253 0.000000 4 C 1.386118 2.202940 1.424290 0.000000 5 H 1.078245 2.234299 3.241203 2.240781 0.000000 6 H 2.214926 1.095379 2.286022 2.618915 3.093335 7 H 3.136790 2.884038 1.095358 2.188161 4.192983 8 H 2.233243 3.226991 2.233011 1.075574 2.812708 9 C 2.533910 1.485383 3.281153 3.529643 2.911172 10 C 2.924956 2.573117 1.483063 2.556321 3.775736 11 O 3.215005 3.139591 2.445629 3.061813 3.784862 12 O 3.616781 2.428678 3.804806 4.403425 4.074788 13 O 4.029169 3.279094 2.307908 3.662236 4.952987 14 O 2.805419 2.340907 4.266998 4.097148 2.647529 15 C 4.218160 3.698191 5.541398 5.481636 3.958408 16 H 4.638143 4.330197 6.257838 5.986962 4.163415 17 H 4.491829 4.097180 5.662390 5.652458 4.212478 18 H 4.827701 4.012295 5.872732 6.022279 4.751460 19 C 5.084979 4.260531 3.665295 4.919406 5.873706 20 H 5.386203 4.801719 4.029636 5.155039 6.079886 21 H 5.934717 5.023648 4.306461 5.663347 6.795577 22 H 4.995035 4.019096 3.997731 5.129365 5.683992 6 7 8 9 10 6 H 0.000000 7 H 2.649584 0.000000 8 H 3.520996 2.671839 0.000000 9 C 2.160249 4.078699 4.577278 0.000000 10 C 3.024576 2.170436 3.408970 3.102272 0.000000 11 O 3.873993 3.281037 3.846803 3.333838 1.208940 12 O 2.817798 4.459367 5.477867 1.209135 3.265613 13 O 3.367612 2.425143 4.486504 3.598831 1.380438 14 O 3.119031 5.166500 5.032957 1.377794 4.176617 15 C 4.405097 6.437324 6.426609 2.410431 5.182592 16 H 5.015459 7.169424 6.842346 3.243607 6.057217 17 H 4.939073 6.620196 6.589641 2.813350 5.061474 18 H 4.508250 6.653443 7.023226 2.601558 5.467021 19 C 4.468170 3.877971 5.781642 4.097692 2.407945 20 H 5.185336 4.351715 5.936617 4.642049 2.615752 21 H 5.029397 4.258393 6.473383 4.925155 3.249776 22 H 4.286494 4.368938 6.098889 3.495480 2.776958 11 12 13 14 15 11 O 0.000000 12 O 3.495728 0.000000 13 O 2.269253 3.340529 0.000000 14 O 4.141038 2.263813 4.880146 0.000000 15 C 4.962548 2.685304 5.739185 1.453827 0.000000 16 H 5.824080 3.700740 6.711412 2.002987 1.094810 17 H 4.604212 2.925116 5.664429 2.075981 1.094641 18 H 5.388278 2.464028 5.768872 2.105701 1.095395 19 C 2.694515 3.466013 1.454500 5.310460 5.835643 20 H 2.468370 4.116893 2.104871 5.712406 6.182444 21 H 3.708137 4.205184 2.003317 6.204081 6.716341 22 H 2.936327 2.647080 2.071981 4.648659 4.983357 16 17 18 19 20 16 H 0.000000 17 H 1.815464 0.000000 18 H 1.816438 1.803136 0.000000 19 C 6.893954 5.578273 5.747566 0.000000 20 H 7.221643 5.748517 6.228253 1.094606 0.000000 21 H 7.783569 6.524247 6.506582 1.094010 1.817128 22 H 6.067031 4.738765 4.790954 1.098231 1.809490 21 22 21 H 0.000000 22 H 1.817567 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.502944 2.064086 0.127868 2 6 0 0.511392 0.950082 -0.757654 3 6 0 -1.526439 1.354725 -0.393704 4 6 0 -0.815774 2.489536 0.091850 5 1 0 1.326666 2.392602 0.741197 6 1 0 0.235478 1.033609 -1.814418 7 1 0 -2.294438 1.478455 -1.164858 8 1 0 -1.229072 3.467020 0.266690 9 6 0 1.332069 -0.254300 -0.470745 10 6 0 -1.636927 0.083901 0.362785 11 8 0 -1.349165 -0.171745 1.508810 12 8 0 1.067083 -1.413238 -0.691316 13 8 0 -2.217843 -0.845632 -0.476330 14 8 0 2.530719 0.125724 0.092404 15 6 0 3.441924 -0.942252 0.470219 16 1 0 4.395588 -0.416419 0.582610 17 1 0 3.095262 -1.370591 1.416046 18 1 0 3.483874 -1.707806 -0.312122 19 6 0 -2.232371 -2.220559 -0.002057 20 1 0 -2.570757 -2.264330 1.038011 21 1 0 -2.935013 -2.704276 -0.687016 22 1 0 -1.214834 -2.620450 -0.106062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2901913 0.7589771 0.5543359 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6325945000 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000208 -0.000192 0.000537 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151336339286 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473570 -0.000314632 0.000118335 2 6 0.000203064 0.000112905 -0.000145776 3 6 -0.000199247 -0.000031062 0.000223132 4 6 -0.000486366 0.000218201 -0.000160339 5 1 0.000058982 -0.000050334 0.000029113 6 1 0.000002375 0.000018659 0.000010458 7 1 0.000029130 -0.000000072 -0.000007144 8 1 -0.000079180 0.000019423 -0.000057572 9 6 -0.000079205 0.000006195 0.000005131 10 6 0.000006727 0.000067602 -0.000037998 11 8 -0.000005700 -0.000004381 0.000032446 12 8 -0.000015356 0.000007270 0.000022739 13 8 0.000069367 -0.000011399 0.000011630 14 8 -0.000005201 -0.000037523 -0.000045790 15 6 0.000049181 0.000051513 0.000029082 16 1 0.000030088 -0.000027837 0.000019171 17 1 -0.000018594 -0.000005138 0.000000569 18 1 0.000007549 0.000011613 -0.000021954 19 6 -0.000008232 -0.000008836 -0.000038835 20 1 0.000012370 0.000004088 0.000004620 21 1 -0.000012451 -0.000026500 0.000011946 22 1 -0.000032873 0.000000245 -0.000002965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486366 RMS 0.000114605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000741968 RMS 0.000099510 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22540 0.00009 0.00117 0.00190 0.00659 Eigenvalues --- 0.01144 0.01368 0.01547 0.02205 0.02795 Eigenvalues --- 0.03763 0.04904 0.05262 0.05847 0.05995 Eigenvalues --- 0.06014 0.06044 0.06159 0.06777 0.08491 Eigenvalues --- 0.08931 0.10305 0.10347 0.11370 0.11445 Eigenvalues --- 0.13255 0.13436 0.14106 0.14290 0.14383 Eigenvalues --- 0.14829 0.14875 0.15220 0.17379 0.18163 Eigenvalues --- 0.20903 0.21464 0.21990 0.22868 0.25853 Eigenvalues --- 0.25880 0.26262 0.26282 0.26588 0.26986 Eigenvalues --- 0.27312 0.27596 0.27698 0.29515 0.35983 Eigenvalues --- 0.36106 0.39564 0.40139 0.48789 0.50180 Eigenvalues --- 0.51075 0.59360 0.83135 0.91156 0.91672 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 -0.35234 -0.34701 0.33164 -0.29291 0.26368 R6 D16 R1 D3 A3 1 0.25888 0.25249 0.25171 0.21773 0.18880 RFO step: Lambda0=6.899445948D-07 Lambda=-1.73806334D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06830244 RMS(Int)= 0.00578630 Iteration 2 RMS(Cart)= 0.00614380 RMS(Int)= 0.00002506 Iteration 3 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68928 -0.00002 0.00000 -0.00006 -0.00006 2.68922 R2 2.61938 0.00074 0.00000 0.00067 0.00067 2.62006 R3 2.03759 0.00004 0.00000 -0.00006 -0.00006 2.03753 R4 2.06997 -0.00001 0.00000 0.00018 0.00018 2.07014 R5 2.80697 -0.00002 0.00000 0.00003 0.00003 2.80700 R6 2.69152 0.00001 0.00000 0.00013 0.00013 2.69165 R7 2.06993 -0.00002 0.00000 0.00006 0.00006 2.06999 R8 2.80258 -0.00003 0.00000 0.00015 0.00015 2.80274 R9 2.03254 0.00004 0.00000 -0.00006 -0.00006 2.03248 R10 2.28493 -0.00001 0.00000 -0.00026 -0.00026 2.28468 R11 2.60365 0.00004 0.00000 0.00056 0.00056 2.60422 R12 2.28457 0.00003 0.00000 -0.00001 -0.00001 2.28455 R13 2.60865 0.00003 0.00000 -0.00014 -0.00014 2.60851 R14 2.74861 0.00002 0.00000 0.00000 0.00000 2.74860 R15 2.74733 0.00003 0.00000 -0.00003 -0.00003 2.74731 R16 2.06889 0.00001 0.00000 0.00027 0.00027 2.06916 R17 2.06857 0.00001 0.00000 0.00022 0.00022 2.06879 R18 2.07000 0.00001 0.00000 -0.00152 -0.00152 2.06847 R19 2.06851 0.00000 0.00000 0.00021 0.00021 2.06871 R20 2.06738 0.00001 0.00000 -0.00009 -0.00009 2.06729 R21 2.07536 -0.00003 0.00000 0.00002 0.00002 2.07537 A1 1.80261 0.00017 0.00000 0.00016 0.00016 1.80277 A2 2.19927 -0.00013 0.00000 0.00049 0.00049 2.19977 A3 2.27584 -0.00003 0.00000 -0.00077 -0.00077 2.27507 A4 2.14019 -0.00002 0.00000 -0.00007 -0.00007 2.14012 A5 2.11507 0.00001 0.00000 -0.00012 -0.00012 2.11495 A6 1.96854 0.00002 0.00000 -0.00026 -0.00026 1.96829 A7 2.09422 0.00000 0.00000 -0.00013 -0.00013 2.09409 A8 2.14839 0.00000 0.00000 -0.00008 -0.00008 2.14831 A9 1.98632 0.00001 0.00000 -0.00043 -0.00043 1.98589 A10 1.81214 0.00015 0.00000 -0.00001 -0.00001 1.81213 A11 2.26568 0.00000 0.00000 -0.00075 -0.00075 2.26492 A12 2.19911 -0.00013 0.00000 0.00056 0.00056 2.19967 A13 2.24061 0.00000 0.00000 0.00103 0.00103 2.24165 A14 1.91343 -0.00002 0.00000 0.00022 0.00022 1.91365 A15 2.12891 0.00002 0.00000 -0.00122 -0.00122 2.12769 A16 2.27445 0.00001 0.00000 -0.00024 -0.00024 2.27421 A17 1.87369 -0.00001 0.00000 -0.00004 -0.00004 1.87365 A18 2.13412 0.00000 0.00000 0.00025 0.00025 2.13438 A19 2.02920 0.00008 0.00000 0.00072 0.00072 2.02993 A20 2.03630 0.00010 0.00000 -0.00368 -0.00368 2.03262 A21 1.79242 0.00007 0.00000 -0.00472 -0.00474 1.78768 A22 1.88968 -0.00002 0.00000 0.01348 0.01349 1.90317 A23 1.93028 -0.00003 0.00000 -0.00946 -0.00946 1.92082 A24 1.95530 -0.00001 0.00000 0.00000 0.00000 1.95531 A25 1.95587 -0.00002 0.00000 0.00152 0.00149 1.95737 A26 1.93453 0.00001 0.00000 -0.00082 -0.00081 1.93372 A27 1.92913 -0.00001 0.00000 0.00103 0.00103 1.93016 A28 1.79284 0.00004 0.00000 0.00102 0.00102 1.79385 A29 1.87976 0.00001 0.00000 -0.00185 -0.00185 1.87790 A30 1.95916 -0.00001 0.00000 -0.00040 -0.00040 1.95876 A31 1.94105 -0.00001 0.00000 -0.00023 -0.00023 1.94082 A32 1.95496 -0.00001 0.00000 0.00048 0.00048 1.95544 D1 1.04420 -0.00006 0.00000 0.00027 0.00027 1.04447 D2 -2.48710 -0.00005 0.00000 -0.00119 -0.00119 -2.48829 D3 -2.20012 0.00006 0.00000 -0.00087 -0.00087 -2.20099 D4 0.55177 0.00007 0.00000 -0.00233 -0.00234 0.54944 D5 0.34991 0.00026 0.00000 -0.00177 -0.00177 0.34814 D6 -2.67519 0.00016 0.00000 0.00004 0.00004 -2.67514 D7 -2.68255 0.00014 0.00000 -0.00067 -0.00067 -2.68322 D8 0.57554 0.00003 0.00000 0.00115 0.00115 0.57668 D9 2.50939 -0.00002 0.00000 -0.00585 -0.00585 2.50354 D10 -0.65494 -0.00002 0.00000 -0.00406 -0.00406 -0.65900 D11 -0.98665 -0.00001 0.00000 -0.00714 -0.00714 -0.99379 D12 2.13221 -0.00001 0.00000 -0.00536 -0.00536 2.12685 D13 -2.36610 -0.00003 0.00000 -0.00020 -0.00020 -2.36630 D14 0.66491 0.00008 0.00000 -0.00204 -0.00204 0.66287 D15 1.14517 -0.00006 0.00000 0.00199 0.00199 1.14716 D16 -2.10701 0.00005 0.00000 0.00016 0.00016 -2.10685 D17 0.19467 0.00003 0.00000 0.00290 0.00290 0.19757 D18 -2.99306 0.00001 0.00000 0.00225 0.00225 -2.99081 D19 -2.59783 0.00001 0.00000 0.00491 0.00491 -2.59291 D20 0.49762 -0.00001 0.00000 0.00427 0.00427 0.50189 D21 3.11276 0.00002 0.00000 0.00510 0.00510 3.11786 D22 -0.04984 0.00001 0.00000 0.00678 0.00678 -0.04306 D23 2.98219 0.00002 0.00000 0.00238 0.00238 2.98457 D24 -0.20101 0.00001 0.00000 0.00178 0.00178 -0.19923 D25 0.81539 -0.00003 0.00000 -0.02559 -0.02559 0.78980 D26 2.90873 -0.00002 0.00000 -0.02500 -0.02500 2.88373 D27 -1.30828 -0.00001 0.00000 -0.02475 -0.02475 -1.33303 D28 2.84464 0.00002 0.00000 0.18504 0.18506 3.02970 D29 -1.36788 0.00004 0.00000 0.18857 0.18859 -1.17929 D30 0.75483 0.00002 0.00000 0.19039 0.19035 0.94518 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.319877 0.001800 NO RMS Displacement 0.069343 0.001200 NO Predicted change in Energy=-9.290060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438977 2.079415 0.096855 2 6 0 0.482785 0.955722 -0.775230 3 6 0 -1.566736 1.295160 -0.410225 4 6 0 -0.894088 2.458851 0.061128 5 1 0 1.252400 2.443397 0.703818 6 1 0 0.200571 1.016966 -1.831953 7 1 0 -2.341133 1.384471 -1.179778 8 1 0 -1.339436 3.423871 0.226029 9 6 0 1.346850 -0.215313 -0.477769 10 6 0 -1.632915 0.029973 0.360905 11 8 0 -1.337252 -0.201815 1.509982 12 8 0 1.120900 -1.386101 -0.677467 13 8 0 -2.180605 -0.928850 -0.467410 14 8 0 2.536258 0.213845 0.070199 15 6 0 3.485825 -0.820151 0.448015 16 1 0 4.367233 -0.237220 0.734769 17 1 0 3.078179 -1.389188 1.289748 18 1 0 3.684881 -1.476739 -0.404857 19 6 0 -2.150399 -2.297816 0.023085 20 1 0 -2.464405 -2.338316 1.071019 21 1 0 -2.855052 -2.808103 -0.640108 22 1 0 -1.124996 -2.671678 -0.099002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423073 0.000000 3 C 2.212481 2.109262 0.000000 4 C 1.386474 2.203332 1.424361 0.000000 5 H 1.078214 2.234518 3.241461 2.240692 0.000000 6 H 2.214935 1.095472 2.285186 2.619364 3.093734 7 H 3.137156 2.884788 1.095389 2.188168 4.193178 8 H 2.233159 3.227192 2.233359 1.075542 2.811979 9 C 2.533811 1.485399 3.282541 3.530349 2.910981 10 C 2.926204 2.573713 1.483145 2.556400 3.777201 11 O 3.218062 3.142391 2.445566 3.061815 3.788581 12 O 3.615853 2.429172 3.805780 4.403334 4.073119 13 O 4.028680 3.277196 2.307884 3.662103 4.952712 14 O 2.807071 2.341341 4.270200 4.099684 2.649654 15 C 4.220672 3.697066 5.544320 5.484995 3.962874 16 H 4.604881 4.334990 6.234676 5.950133 4.109605 17 H 4.518804 4.061872 5.627689 5.665317 4.285499 18 H 4.840851 4.038249 5.938261 6.055821 4.744849 19 C 5.086301 4.261041 3.665774 4.919923 5.875504 20 H 5.375404 4.790120 4.025176 5.147677 6.067475 21 H 5.939829 5.032474 4.306898 5.663737 6.801144 22 H 5.005722 4.024956 4.003473 5.138218 5.697414 6 7 8 9 10 6 H 0.000000 7 H 2.649651 0.000000 8 H 3.521378 2.671860 0.000000 9 C 2.160158 4.080851 4.577676 0.000000 10 C 3.023979 2.170240 3.409232 3.105243 0.000000 11 O 3.875416 3.280074 3.846314 3.340021 1.208933 12 O 2.820385 4.462517 5.477717 1.208999 3.266033 13 O 3.364250 2.425838 4.487159 3.598914 1.380366 14 O 3.117470 5.169308 5.034834 1.378091 4.183338 15 C 4.400698 6.439216 6.429941 2.407928 5.189585 16 H 5.051942 7.162230 6.799153 3.254757 6.017718 17 H 4.880085 6.569680 6.619091 2.738540 5.007112 18 H 4.516147 6.715644 7.046826 2.657612 5.579922 19 C 4.467215 3.878466 5.782434 4.101027 2.408426 20 H 5.175641 4.352060 5.931472 4.629422 2.608530 21 H 5.038698 4.258290 6.471845 4.940131 3.248126 22 H 4.285597 4.370287 6.107973 3.505312 2.787187 11 12 13 14 15 11 O 0.000000 12 O 3.497138 0.000000 13 O 2.269340 3.339631 0.000000 14 O 4.153291 2.263198 4.882988 0.000000 15 C 4.977166 2.679530 5.740927 1.453812 0.000000 16 H 5.757027 3.721964 6.693113 1.999396 1.094950 17 H 4.577597 2.775047 5.563661 2.085832 1.094757 18 H 5.523935 2.580026 5.891352 2.098354 1.094588 19 C 2.695420 3.467477 1.454499 5.317463 5.842181 20 H 2.455158 4.101015 2.105682 5.702788 6.172373 21 H 3.703963 4.222757 2.004070 6.221167 6.733698 22 H 2.955352 2.651674 2.070624 4.664723 4.998704 16 17 18 19 20 16 H 0.000000 17 H 1.815679 0.000000 18 H 1.816799 1.802065 0.000000 19 C 6.872559 5.456012 5.908282 0.000000 20 H 7.155344 5.627515 6.382338 1.094717 0.000000 21 H 7.788525 6.398508 6.678218 1.093963 1.816937 22 H 6.065174 4.608697 4.965515 1.098239 1.809446 21 22 21 H 0.000000 22 H 1.817829 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.502588 2.063921 0.128521 2 6 0 0.512375 0.948477 -0.755123 3 6 0 -1.526175 1.354409 -0.396630 4 6 0 -0.816453 2.489333 0.090248 5 1 0 1.324822 2.393406 0.743269 6 1 0 0.238001 1.030331 -1.812515 7 1 0 -2.292983 1.478267 -1.168992 8 1 0 -1.229261 3.467340 0.263113 9 6 0 1.334136 -0.254601 -0.465772 10 6 0 -1.639825 0.084329 0.360800 11 8 0 -1.358354 -0.169377 1.508810 12 8 0 1.069167 -1.414794 -0.678894 13 8 0 -2.215748 -0.846460 -0.480244 14 8 0 2.534676 0.127695 0.092518 15 6 0 3.446171 -0.942205 0.464081 16 1 0 4.345555 -0.392936 0.761281 17 1 0 3.014795 -1.505571 1.297764 18 1 0 3.627052 -1.596385 -0.394670 19 6 0 -2.235157 -2.220661 -0.004049 20 1 0 -2.555885 -2.261186 1.041845 21 1 0 -2.953415 -2.699514 -0.676031 22 1 0 -1.222568 -2.628285 -0.125031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913926 0.7577593 0.5534314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5608676256 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000662 0.000824 -0.000164 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151336123809 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087944 -0.000401610 0.000209940 2 6 0.000296656 0.000261712 -0.000224221 3 6 -0.000276904 0.000048159 0.000476141 4 6 -0.000144560 0.000052883 -0.000396693 5 1 0.000083987 -0.000068046 0.000001996 6 1 -0.000001940 0.000015098 0.000042966 7 1 0.000083797 -0.000005367 -0.000039744 8 1 -0.000124583 -0.000002176 -0.000047608 9 6 -0.000116774 0.000066553 -0.000053867 10 6 0.000082015 0.000108472 -0.000089535 11 8 0.000012259 -0.000007668 0.000032328 12 8 -0.000058789 -0.000006372 0.000013449 13 8 -0.000009211 -0.000016156 0.000011780 14 8 -0.000101775 -0.000115942 0.000041914 15 6 0.000133064 0.000129218 0.000035151 16 1 0.000086036 -0.000072801 0.000010868 17 1 -0.000026131 0.000015302 0.000023141 18 1 -0.000009707 0.000007765 -0.000033285 19 6 0.000040689 -0.000002374 -0.000031147 20 1 -0.000003730 -0.000004984 0.000007457 21 1 0.000002902 -0.000009177 -0.000004471 22 1 -0.000035244 0.000007510 0.000013440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476141 RMS 0.000127966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406255 RMS 0.000098060 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22638 0.00025 0.00122 0.00186 0.00660 Eigenvalues --- 0.01151 0.01363 0.01546 0.02205 0.02793 Eigenvalues --- 0.03757 0.04903 0.05262 0.05858 0.05995 Eigenvalues --- 0.06014 0.06044 0.06167 0.06772 0.08492 Eigenvalues --- 0.08919 0.10305 0.10346 0.11370 0.11445 Eigenvalues --- 0.13255 0.13436 0.14106 0.14290 0.14382 Eigenvalues --- 0.14828 0.14875 0.15220 0.17379 0.18171 Eigenvalues --- 0.20953 0.21464 0.22002 0.22879 0.25854 Eigenvalues --- 0.25880 0.26262 0.26282 0.26589 0.26991 Eigenvalues --- 0.27317 0.27596 0.27698 0.29516 0.35983 Eigenvalues --- 0.36107 0.39564 0.40141 0.48901 0.50186 Eigenvalues --- 0.51075 0.59361 0.83210 0.91157 0.91675 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 0.35209 0.34687 -0.33116 0.29414 -0.26403 R6 D16 R1 D3 A3 1 -0.25860 -0.25243 -0.25170 -0.21820 -0.18926 RFO step: Lambda0=5.408848420D-07 Lambda=-1.26104217D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02923623 RMS(Int)= 0.00103791 Iteration 2 RMS(Cart)= 0.00107418 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68922 -0.00014 0.00000 0.00011 0.00011 2.68933 R2 2.62006 0.00041 0.00000 0.00059 0.00059 2.62065 R3 2.03753 0.00004 0.00000 -0.00004 -0.00004 2.03749 R4 2.07014 -0.00004 0.00000 -0.00031 -0.00031 2.06984 R5 2.80700 -0.00007 0.00000 0.00007 0.00007 2.80707 R6 2.69165 -0.00017 0.00000 0.00008 0.00008 2.69173 R7 2.06999 -0.00003 0.00000 -0.00015 -0.00015 2.06984 R8 2.80274 -0.00010 0.00000 -0.00022 -0.00022 2.80252 R9 2.03248 0.00004 0.00000 -0.00006 -0.00006 2.03242 R10 2.28468 0.00001 0.00000 -0.00001 -0.00001 2.28467 R11 2.60422 0.00009 0.00000 -0.00017 -0.00017 2.60405 R12 2.28455 0.00004 0.00000 0.00006 0.00006 2.28462 R13 2.60851 0.00002 0.00000 0.00002 0.00002 2.60853 R14 2.74860 0.00000 0.00000 -0.00002 -0.00002 2.74858 R15 2.74731 0.00007 0.00000 -0.00001 -0.00001 2.74730 R16 2.06916 0.00003 0.00000 -0.00012 -0.00012 2.06904 R17 2.06879 0.00002 0.00000 -0.00002 -0.00002 2.06877 R18 2.06847 0.00002 0.00000 0.00068 0.00068 2.06916 R19 2.06871 0.00001 0.00000 -0.00004 -0.00004 2.06867 R20 2.06729 0.00001 0.00000 0.00004 0.00004 2.06733 R21 2.07537 -0.00004 0.00000 -0.00012 -0.00012 2.07525 A1 1.80277 0.00012 0.00000 -0.00135 -0.00135 1.80142 A2 2.19977 -0.00013 0.00000 -0.00039 -0.00040 2.19937 A3 2.27507 0.00003 0.00000 0.00195 0.00195 2.27701 A4 2.14012 -0.00003 0.00000 -0.00016 -0.00016 2.13997 A5 2.11495 0.00002 0.00000 -0.00018 -0.00018 2.11477 A6 1.96829 0.00003 0.00000 0.00051 0.00051 1.96880 A7 2.09409 0.00002 0.00000 0.00019 0.00019 2.09428 A8 2.14831 -0.00006 0.00000 -0.00019 -0.00019 2.14813 A9 1.98589 0.00006 0.00000 0.00062 0.00062 1.98651 A10 1.81213 0.00007 0.00000 -0.00134 -0.00134 1.81079 A11 2.26492 0.00008 0.00000 0.00227 0.00227 2.26719 A12 2.19967 -0.00013 0.00000 -0.00068 -0.00068 2.19899 A13 2.24165 -0.00005 0.00000 -0.00001 -0.00001 2.24164 A14 1.91365 -0.00001 0.00000 -0.00073 -0.00073 1.91292 A15 2.12769 0.00006 0.00000 0.00073 0.00073 2.12842 A16 2.27421 0.00000 0.00000 0.00011 0.00011 2.27433 A17 1.87365 0.00000 0.00000 -0.00001 -0.00001 1.87364 A18 2.13438 0.00000 0.00000 -0.00009 -0.00009 2.13428 A19 2.02993 0.00003 0.00000 -0.00013 -0.00013 2.02980 A20 2.03262 0.00024 0.00000 0.00219 0.00219 2.03480 A21 1.78768 0.00019 0.00000 0.00277 0.00277 1.79045 A22 1.90317 -0.00006 0.00000 -0.00561 -0.00561 1.89756 A23 1.92082 -0.00007 0.00000 0.00338 0.00338 1.92420 A24 1.95531 -0.00003 0.00000 -0.00006 -0.00005 1.95525 A25 1.95737 -0.00005 0.00000 -0.00091 -0.00092 1.95645 A26 1.93372 0.00002 0.00000 0.00048 0.00048 1.93420 A27 1.93016 0.00000 0.00000 -0.00039 -0.00039 1.92977 A28 1.79385 0.00001 0.00000 -0.00024 -0.00024 1.79361 A29 1.87790 0.00001 0.00000 0.00068 0.00068 1.87858 A30 1.95876 0.00000 0.00000 0.00013 0.00013 1.95889 A31 1.94082 -0.00001 0.00000 0.00000 0.00000 1.94082 A32 1.95544 -0.00001 0.00000 -0.00018 -0.00018 1.95526 D1 1.04447 -0.00007 0.00000 -0.00076 -0.00076 1.04371 D2 -2.48829 -0.00001 0.00000 -0.00010 -0.00010 -2.48839 D3 -2.20099 0.00009 0.00000 0.00123 0.00123 -2.19976 D4 0.54944 0.00016 0.00000 0.00189 0.00189 0.55133 D5 0.34814 0.00040 0.00000 0.00630 0.00630 0.35444 D6 -2.67514 0.00019 0.00000 0.00412 0.00412 -2.67102 D7 -2.68322 0.00024 0.00000 0.00440 0.00440 -2.67882 D8 0.57668 0.00003 0.00000 0.00222 0.00222 0.57890 D9 2.50354 -0.00004 0.00000 -0.00836 -0.00836 2.49518 D10 -0.65900 -0.00003 0.00000 -0.00908 -0.00908 -0.66808 D11 -0.99379 0.00001 0.00000 -0.00788 -0.00788 -1.00167 D12 2.12685 0.00002 0.00000 -0.00860 -0.00860 2.11825 D13 -2.36630 -0.00007 0.00000 0.00005 0.00005 -2.36624 D14 0.66287 0.00015 0.00000 0.00239 0.00239 0.66526 D15 1.14716 -0.00016 0.00000 -0.00213 -0.00213 1.14504 D16 -2.10685 0.00005 0.00000 0.00020 0.00020 -2.10665 D17 0.19757 0.00004 0.00000 -0.00408 -0.00408 0.19349 D18 -2.99081 0.00006 0.00000 -0.00377 -0.00377 -2.99458 D19 -2.59291 -0.00004 0.00000 -0.00607 -0.00607 -2.59898 D20 0.50189 -0.00002 0.00000 -0.00576 -0.00576 0.49613 D21 3.11786 0.00003 0.00000 -0.00053 -0.00053 3.11734 D22 -0.04306 0.00004 0.00000 -0.00120 -0.00120 -0.04426 D23 2.98457 -0.00001 0.00000 -0.00107 -0.00107 2.98349 D24 -0.19923 0.00000 0.00000 -0.00078 -0.00078 -0.20002 D25 0.78980 0.00001 0.00000 0.00901 0.00901 0.79880 D26 2.88373 0.00001 0.00000 0.00884 0.00884 2.89257 D27 -1.33303 0.00001 0.00000 0.00881 0.00881 -1.32422 D28 3.02970 -0.00003 0.00000 -0.07357 -0.07357 2.95613 D29 -1.17929 0.00001 0.00000 -0.07469 -0.07469 -1.25398 D30 0.94518 -0.00004 0.00000 -0.07557 -0.07558 0.86960 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.140512 0.001800 NO RMS Displacement 0.029324 0.001200 NO Predicted change in Energy=-6.147226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436094 2.078979 0.106926 2 6 0 0.484264 0.960849 -0.772147 3 6 0 -1.565640 1.294284 -0.411218 4 6 0 -0.896993 2.458743 0.064038 5 1 0 1.246794 2.438894 0.719893 6 1 0 0.208128 1.029214 -1.829870 7 1 0 -2.335573 1.382522 -1.185248 8 1 0 -1.345412 3.422466 0.228004 9 6 0 1.345443 -0.212853 -0.476652 10 6 0 -1.632549 0.028435 0.358537 11 8 0 -1.337603 -0.204724 1.507556 12 8 0 1.116437 -1.382759 -0.678004 13 8 0 -2.179647 -0.929514 -0.471193 14 8 0 2.536087 0.213448 0.070635 15 6 0 3.485617 -0.820550 0.448515 16 1 0 4.392860 -0.245408 0.660413 17 1 0 3.108819 -1.335546 1.338053 18 1 0 3.627929 -1.524672 -0.377848 19 6 0 -2.148633 -2.299096 0.017497 20 1 0 -2.471471 -2.341913 1.062628 21 1 0 -2.845927 -2.810676 -0.652481 22 1 0 -1.121180 -2.669744 -0.096281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423131 0.000000 3 C 2.211597 2.107975 0.000000 4 C 1.386789 2.202445 1.424403 0.000000 5 H 1.078194 2.234335 3.240267 2.241956 0.000000 6 H 2.214758 1.095310 2.286720 2.617582 3.093108 7 H 3.136384 2.880962 1.095311 2.188259 4.192713 8 H 2.234588 3.226078 2.232995 1.075512 2.815831 9 C 2.533766 1.485436 3.278741 3.529630 2.910878 10 C 2.923580 2.574634 1.483027 2.556202 3.772467 11 O 3.212953 3.142421 2.445550 3.061362 3.779978 12 O 3.614223 2.429198 3.798851 4.400189 4.071380 13 O 4.028319 3.280316 2.307787 3.662235 4.950289 14 O 2.809179 2.340697 4.269022 4.102125 2.652625 15 C 4.221793 3.697501 5.543181 5.487154 3.963578 16 H 4.622242 4.334098 6.246821 5.970816 4.136030 17 H 4.507562 4.076109 5.641500 5.662709 4.253899 18 H 4.838297 4.026899 5.909381 6.044649 4.752335 19 C 5.084915 4.264145 3.665523 4.919940 5.871187 20 H 5.376950 4.796979 4.026745 5.149997 6.066225 21 H 5.937767 5.032782 4.306743 5.663790 6.796452 22 H 5.001676 4.026841 4.001280 5.135888 5.689606 6 7 8 9 10 6 H 0.000000 7 H 2.647788 0.000000 8 H 3.517953 2.671904 0.000000 9 C 2.160420 4.073967 4.577421 0.000000 10 C 3.029649 2.170499 3.408655 3.102289 0.000000 11 O 3.879472 3.281233 3.846273 3.337047 1.208967 12 O 2.823019 4.452016 5.474645 1.208994 3.259265 13 O 3.374032 2.424810 4.486040 3.597207 1.380375 14 O 3.113966 5.164982 5.038710 1.378001 4.182659 15 C 4.399387 6.434980 6.433557 2.409476 5.188881 16 H 5.033702 7.164387 6.824079 3.252804 6.039178 17 H 4.903248 6.587591 6.611434 2.768229 5.029957 18 H 4.508408 6.683340 7.040977 2.634459 5.534169 19 C 4.477136 3.877610 5.781501 4.099410 2.408330 20 H 5.187610 4.352337 5.932341 4.633694 2.611147 21 H 5.045617 4.257606 6.471387 4.934286 3.248845 22 H 4.295891 4.368233 6.104954 3.502174 2.783618 11 12 13 14 15 11 O 0.000000 12 O 3.490953 0.000000 13 O 2.269319 3.333522 0.000000 14 O 4.152720 2.263569 4.882426 0.000000 15 C 4.976370 2.682935 5.740466 1.453807 0.000000 16 H 5.792885 3.717510 6.704207 2.001499 1.094889 17 H 4.591096 2.834837 5.604116 2.081767 1.094748 18 H 5.472981 2.533343 5.838738 2.101028 1.094950 19 C 2.695263 3.461803 1.454488 5.316230 5.840946 20 H 2.459918 4.101568 2.105383 5.708727 6.178882 21 H 3.705642 4.211879 2.003887 6.215649 6.727647 22 H 2.948806 2.646065 2.071065 4.660070 4.993886 16 17 18 19 20 16 H 0.000000 17 H 1.815587 0.000000 18 H 1.816487 1.802653 0.000000 19 C 6.886372 5.505734 5.841635 0.000000 20 H 7.188613 5.676995 6.320248 1.094694 0.000000 21 H 7.791298 6.449592 6.606060 1.093985 1.817018 22 H 6.070802 4.661576 4.893312 1.098174 1.809373 21 22 21 H 0.000000 22 H 1.817683 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.501158 2.063371 0.134354 2 6 0 0.514105 0.951808 -0.754220 3 6 0 -1.524462 1.353339 -0.398447 4 6 0 -0.817715 2.489691 0.089543 5 1 0 1.321295 2.389570 0.753606 6 1 0 0.244985 1.038802 -1.812383 7 1 0 -2.287582 1.474965 -1.174695 8 1 0 -1.233017 3.467010 0.260129 9 6 0 1.332667 -0.253663 -0.465574 10 6 0 -1.638627 0.084047 0.359994 11 8 0 -1.356828 -0.169072 1.508089 12 8 0 1.063943 -1.413117 -0.677996 13 8 0 -2.215218 -0.847128 -0.480180 14 8 0 2.535101 0.126207 0.090069 15 6 0 3.446472 -0.943435 0.462659 16 1 0 4.372276 -0.402076 0.683112 17 1 0 3.048230 -1.452589 1.346196 18 1 0 3.567686 -1.644987 -0.369235 19 6 0 -2.233942 -2.221092 -0.003309 20 1 0 -2.562486 -2.261583 1.040135 21 1 0 -2.945779 -2.702320 -0.680444 22 1 0 -1.219537 -2.626315 -0.116277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2914916 0.7583222 0.5536933 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6094568359 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 -0.000243 0.000083 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151341731758 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045863 0.000113027 -0.000069474 2 6 -0.000071529 -0.000071859 0.000069426 3 6 0.000059571 -0.000000108 -0.000128789 4 6 0.000062502 -0.000035052 0.000110794 5 1 -0.000014320 0.000009720 0.000000867 6 1 0.000004416 0.000001660 -0.000012914 7 1 -0.000023600 0.000003127 0.000014642 8 1 0.000020163 -0.000000119 0.000007027 9 6 0.000028983 -0.000032789 0.000004468 10 6 -0.000016328 -0.000017666 0.000023673 11 8 -0.000005075 0.000003819 -0.000005099 12 8 0.000020495 0.000010491 -0.000005571 13 8 -0.000000233 0.000003062 0.000002228 14 8 0.000033907 0.000036964 0.000001910 15 6 -0.000040969 -0.000040381 -0.000011498 16 1 -0.000024185 0.000023219 -0.000006894 17 1 0.000013027 -0.000001779 -0.000004385 18 1 -0.000001617 -0.000005471 0.000011661 19 6 -0.000004004 -0.000002392 -0.000002295 20 1 0.000000671 0.000000174 -0.000000164 21 1 -0.000000742 -0.000000104 0.000001055 22 1 0.000004727 0.000002457 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128789 RMS 0.000035960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106287 RMS 0.000024664 Search for a saddle point. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22725 0.00008 0.00118 0.00179 0.00701 Eigenvalues --- 0.01150 0.01371 0.01547 0.02204 0.02776 Eigenvalues --- 0.03698 0.04903 0.05259 0.05784 0.05995 Eigenvalues --- 0.06014 0.06044 0.06167 0.06786 0.08492 Eigenvalues --- 0.08903 0.10306 0.10345 0.11370 0.11445 Eigenvalues --- 0.13254 0.13438 0.14105 0.14296 0.14382 Eigenvalues --- 0.14827 0.14875 0.15232 0.17382 0.18182 Eigenvalues --- 0.20972 0.21469 0.22012 0.22892 0.25854 Eigenvalues --- 0.25880 0.26263 0.26283 0.26592 0.27011 Eigenvalues --- 0.27325 0.27596 0.27698 0.29521 0.35989 Eigenvalues --- 0.36115 0.39566 0.40177 0.49681 0.50219 Eigenvalues --- 0.51078 0.59377 0.83305 0.91157 0.91679 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 -0.35203 -0.34699 0.33063 -0.29462 0.26371 R6 D16 R1 D3 A3 1 0.25882 0.25237 0.25204 0.21810 0.18947 RFO step: Lambda0=1.820448506D-08 Lambda=-2.35247960D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03188678 RMS(Int)= 0.00125932 Iteration 2 RMS(Cart)= 0.00130332 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68933 0.00003 0.00000 -0.00005 -0.00005 2.68928 R2 2.62065 -0.00011 0.00000 -0.00052 -0.00052 2.62014 R3 2.03749 -0.00001 0.00000 0.00010 0.00010 2.03759 R4 2.06984 0.00001 0.00000 0.00018 0.00018 2.07001 R5 2.80707 0.00002 0.00000 -0.00001 -0.00001 2.80706 R6 2.69173 0.00003 0.00000 -0.00004 -0.00004 2.69169 R7 2.06984 0.00001 0.00000 0.00003 0.00003 2.06987 R8 2.80252 0.00002 0.00000 0.00010 0.00010 2.80262 R9 2.03242 -0.00001 0.00000 0.00010 0.00010 2.03252 R10 2.28467 -0.00001 0.00000 0.00009 0.00009 2.28476 R11 2.60405 -0.00002 0.00000 -0.00013 -0.00013 2.60392 R12 2.28462 -0.00001 0.00000 -0.00003 -0.00003 2.28458 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74858 0.00000 0.00000 0.00000 0.00000 2.74858 R15 2.74730 -0.00002 0.00000 0.00001 0.00001 2.74730 R16 2.06904 -0.00001 0.00000 -0.00010 -0.00010 2.06894 R17 2.06877 -0.00001 0.00000 -0.00021 -0.00021 2.06857 R18 2.06916 -0.00001 0.00000 0.00061 0.00061 2.06977 R19 2.06867 0.00000 0.00000 0.00002 0.00002 2.06869 R20 2.06733 0.00000 0.00000 -0.00001 -0.00001 2.06732 R21 2.07525 0.00000 0.00000 0.00001 0.00001 2.07526 A1 1.80142 -0.00001 0.00000 0.00090 0.00090 1.80232 A2 2.19937 0.00001 0.00000 -0.00013 -0.00013 2.19924 A3 2.27701 -0.00001 0.00000 -0.00088 -0.00088 2.27613 A4 2.13997 0.00000 0.00000 -0.00013 -0.00013 2.13984 A5 2.11477 0.00000 0.00000 0.00022 0.00022 2.11499 A6 1.96880 -0.00001 0.00000 -0.00028 -0.00028 1.96852 A7 2.09428 0.00000 0.00000 0.00003 0.00003 2.09430 A8 2.14813 0.00000 0.00000 -0.00015 -0.00015 2.14797 A9 1.98651 -0.00001 0.00000 -0.00018 -0.00018 1.98634 A10 1.81079 0.00000 0.00000 0.00091 0.00091 1.81169 A11 2.26719 -0.00002 0.00000 -0.00099 -0.00099 2.26620 A12 2.19899 0.00001 0.00000 -0.00004 -0.00004 2.19895 A13 2.24164 0.00001 0.00000 -0.00032 -0.00032 2.24132 A14 1.91292 0.00000 0.00000 0.00003 0.00003 1.91295 A15 2.12842 -0.00002 0.00000 0.00026 0.00026 2.12868 A16 2.27433 0.00000 0.00000 -0.00009 -0.00009 2.27424 A17 1.87364 0.00000 0.00000 0.00002 0.00002 1.87367 A18 2.13428 0.00000 0.00000 0.00006 0.00006 2.13435 A19 2.02980 0.00000 0.00000 0.00011 0.00011 2.02991 A20 2.03480 -0.00007 0.00000 0.00093 0.00093 2.03573 A21 1.79045 -0.00006 0.00000 0.00116 0.00115 1.79160 A22 1.89756 0.00002 0.00000 -0.00575 -0.00575 1.89182 A23 1.92420 0.00002 0.00000 0.00470 0.00470 1.92889 A24 1.95525 0.00001 0.00000 0.00004 0.00004 1.95529 A25 1.95645 0.00002 0.00000 -0.00032 -0.00032 1.95613 A26 1.93420 -0.00001 0.00000 0.00016 0.00016 1.93436 A27 1.92977 0.00000 0.00000 0.00002 0.00002 1.92980 A28 1.79361 0.00000 0.00000 0.00017 0.00017 1.79378 A29 1.87858 -0.00001 0.00000 -0.00014 -0.00014 1.87844 A30 1.95889 0.00000 0.00000 -0.00006 -0.00006 1.95883 A31 1.94082 0.00000 0.00000 -0.00005 -0.00005 1.94077 A32 1.95526 0.00000 0.00000 0.00008 0.00008 1.95533 D1 1.04371 0.00002 0.00000 0.00099 0.00099 1.04470 D2 -2.48839 0.00000 0.00000 0.00033 0.00033 -2.48806 D3 -2.19976 -0.00002 0.00000 -0.00010 -0.00010 -2.19986 D4 0.55133 -0.00004 0.00000 -0.00076 -0.00076 0.55057 D5 0.35444 -0.00010 0.00000 -0.00369 -0.00369 0.35075 D6 -2.67102 -0.00005 0.00000 -0.00254 -0.00254 -2.67357 D7 -2.67882 -0.00006 0.00000 -0.00260 -0.00260 -2.68143 D8 0.57890 -0.00001 0.00000 -0.00146 -0.00146 0.57744 D9 2.49518 0.00002 0.00000 0.00622 0.00622 2.50140 D10 -0.66808 0.00001 0.00000 0.00491 0.00491 -0.66317 D11 -1.00167 0.00000 0.00000 0.00564 0.00564 -0.99603 D12 2.11825 -0.00001 0.00000 0.00433 0.00433 2.12258 D13 -2.36624 0.00001 0.00000 0.00017 0.00017 -2.36607 D14 0.66526 -0.00004 0.00000 -0.00100 -0.00100 0.66426 D15 1.14504 0.00004 0.00000 0.00119 0.00119 1.14623 D16 -2.10665 -0.00001 0.00000 0.00002 0.00002 -2.10663 D17 0.19349 -0.00001 0.00000 0.00224 0.00224 0.19573 D18 -2.99458 -0.00001 0.00000 0.00225 0.00225 -2.99233 D19 -2.59898 0.00001 0.00000 0.00316 0.00316 -2.59582 D20 0.49613 0.00001 0.00000 0.00318 0.00318 0.49931 D21 3.11734 -0.00001 0.00000 -0.00372 -0.00372 3.11362 D22 -0.04426 -0.00001 0.00000 -0.00493 -0.00493 -0.04919 D23 2.98349 -0.00001 0.00000 -0.00014 -0.00014 2.98335 D24 -0.20002 -0.00001 0.00000 -0.00014 -0.00014 -0.20015 D25 0.79880 0.00000 0.00000 -0.00126 -0.00126 0.79755 D26 2.89257 0.00000 0.00000 -0.00122 -0.00122 2.89135 D27 -1.32422 0.00000 0.00000 -0.00112 -0.00112 -1.32534 D28 2.95613 0.00000 0.00000 -0.08400 -0.08400 2.87213 D29 -1.25398 -0.00002 0.00000 -0.08590 -0.08590 -1.33988 D30 0.86960 0.00000 0.00000 -0.08646 -0.08646 0.78314 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.145695 0.001800 NO RMS Displacement 0.032001 0.001200 NO Predicted change in Energy=-1.193831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436084 2.078411 0.109355 2 6 0 0.483756 0.960750 -0.770296 3 6 0 -1.566852 1.295028 -0.408497 4 6 0 -0.897079 2.457333 0.070365 5 1 0 1.247504 2.438448 0.721386 6 1 0 0.206018 1.029571 -1.827669 7 1 0 -2.338238 1.386637 -1.180711 8 1 0 -1.344861 3.420711 0.238384 9 6 0 1.346671 -0.212292 -0.477272 10 6 0 -1.633534 0.026416 0.356821 11 8 0 -1.339345 -0.210439 1.505260 12 8 0 1.120481 -1.381792 -0.684372 13 8 0 -2.179289 -0.929037 -0.476665 14 8 0 2.535424 0.214360 0.073668 15 6 0 3.485134 -0.818377 0.454547 16 1 0 4.414366 -0.253915 0.583315 17 1 0 3.146153 -1.270587 1.392008 18 1 0 3.568114 -1.573473 -0.334483 19 6 0 -2.147633 -2.300350 0.007101 20 1 0 -2.469987 -2.347035 1.052225 21 1 0 -2.845008 -2.809904 -0.664326 22 1 0 -1.120037 -2.670084 -0.108391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423104 0.000000 3 C 2.212151 2.108941 0.000000 4 C 1.386516 2.202993 1.424380 0.000000 5 H 1.078245 2.234283 3.241087 2.241300 0.000000 6 H 2.214736 1.095404 2.286391 2.618752 3.093107 7 H 3.136826 2.883308 1.095327 2.188268 4.193068 8 H 2.233871 3.226869 2.232995 1.075563 2.813981 9 C 2.533894 1.485433 3.281060 3.530045 2.910848 10 C 2.924934 2.574158 1.483083 2.556126 3.775074 11 O 3.215514 3.142218 2.445538 3.061296 3.784554 12 O 3.615440 2.429054 3.803055 4.402165 4.072656 13 O 4.028441 3.278615 2.307854 3.662076 4.951585 14 O 2.807702 2.340666 4.269542 4.100368 2.650443 15 C 4.219863 3.697811 5.543815 5.484676 3.960442 16 H 4.635851 4.330978 6.257626 5.985435 4.158954 17 H 4.495049 4.091794 5.660089 5.656135 4.220372 18 H 4.831446 4.015655 5.882316 6.029034 4.753484 19 C 5.085233 4.261845 3.665620 4.919699 5.873105 20 H 5.377622 4.794540 4.026659 5.149761 6.068776 21 H 5.937994 5.030877 4.306924 5.663743 6.798092 22 H 5.001713 4.024080 4.001477 5.135374 5.691299 6 7 8 9 10 6 H 0.000000 7 H 2.649394 0.000000 8 H 3.520135 2.671719 0.000000 9 C 2.160297 4.077984 4.577687 0.000000 10 C 3.026924 2.170441 3.408606 3.103919 0.000000 11 O 3.877394 3.280682 3.845810 3.338430 1.208949 12 O 2.821000 4.457946 5.476625 1.209042 3.263699 13 O 3.369131 2.425549 4.486410 3.598071 1.380376 14 O 3.115410 5.167231 5.036311 1.377933 4.182787 15 C 4.401820 6.437997 6.430042 2.410114 5.188833 16 H 5.017008 7.169439 6.840362 3.246125 6.058628 17 H 4.929648 6.615003 6.596085 2.802201 5.059569 18 H 4.506565 6.660581 7.029038 2.609217 5.485862 19 C 4.471512 3.878286 5.781736 4.099361 2.408411 20 H 5.182302 4.352432 5.932549 4.632857 2.610844 21 H 5.040207 4.258453 6.471931 4.934850 3.248865 22 H 4.289730 4.369310 6.104800 3.501637 2.784100 11 12 13 14 15 11 O 0.000000 12 O 3.495325 0.000000 13 O 2.269342 3.337156 0.000000 14 O 4.152559 2.263711 4.882493 0.000000 15 C 4.974855 2.684428 5.741523 1.453810 0.000000 16 H 5.827269 3.705241 6.712349 2.002360 1.094838 17 H 4.610470 2.902941 5.654107 2.077517 1.094639 18 H 5.415318 2.479933 5.785166 2.104610 1.095274 19 C 2.695466 3.464455 1.454487 5.315940 5.841619 20 H 2.459397 4.103526 2.105405 5.707229 6.177174 21 H 3.705582 4.214856 2.004011 6.216097 6.729692 22 H 2.949885 2.647899 2.070963 4.659995 4.995329 16 17 18 19 20 16 H 0.000000 17 H 1.815480 0.000000 18 H 1.816516 1.802932 0.000000 19 C 6.897807 5.567993 5.771896 0.000000 20 H 7.210780 5.728458 6.243398 1.094703 0.000000 21 H 7.796679 6.518590 6.539548 1.093980 1.816985 22 H 6.078317 4.733938 4.820002 1.098178 1.809353 21 22 21 H 0.000000 22 H 1.817729 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.502692 2.063178 0.130585 2 6 0 0.513001 0.949554 -0.755395 3 6 0 -1.525405 1.354405 -0.396743 4 6 0 -0.816065 2.489438 0.090488 5 1 0 1.324744 2.390672 0.746694 6 1 0 0.240715 1.034216 -1.813035 7 1 0 -2.290980 1.477754 -1.170321 8 1 0 -1.229802 3.467144 0.262968 9 6 0 1.332928 -0.255052 -0.467025 10 6 0 -1.639144 0.084628 0.361058 11 8 0 -1.356628 -0.169062 1.508832 12 8 0 1.065906 -1.414580 -0.681445 13 8 0 -2.216249 -0.846074 -0.479289 14 8 0 2.534602 0.125957 0.089312 15 6 0 3.446016 -0.942019 0.466561 16 1 0 4.394359 -0.411667 0.600891 17 1 0 3.088682 -1.387229 1.400549 18 1 0 3.504243 -1.695083 -0.326615 19 6 0 -2.234605 -2.220378 -0.003384 20 1 0 -2.561212 -2.261529 1.040651 21 1 0 -2.947835 -2.701005 -0.679471 22 1 0 -1.220481 -2.625721 -0.118470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912480 0.7579846 0.5536565 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5796138045 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000567 -0.000300 0.000154 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151339833826 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115312 -0.000195468 0.000121701 2 6 0.000119740 0.000122601 -0.000123173 3 6 -0.000094083 -0.000001006 0.000213982 4 6 -0.000141090 0.000066151 -0.000190148 5 1 0.000022157 -0.000023474 0.000008308 6 1 -0.000019313 -0.000007382 0.000025046 7 1 0.000030822 -0.000001236 -0.000014582 8 1 -0.000030147 0.000004157 -0.000023226 9 6 -0.000052322 0.000050266 0.000013154 10 6 0.000041970 0.000018995 -0.000042342 11 8 -0.000001542 -0.000003751 0.000010280 12 8 -0.000029409 -0.000015573 0.000004446 13 8 -0.000004984 -0.000005858 -0.000014363 14 8 -0.000037195 -0.000048518 -0.000019388 15 6 0.000054170 0.000054814 0.000019850 16 1 0.000031409 -0.000030869 0.000014904 17 1 -0.000020132 -0.000001179 0.000003773 18 1 0.000006000 0.000009276 -0.000019411 19 6 0.000008607 0.000006382 0.000015574 20 1 -0.000001296 -0.000001910 0.000000958 21 1 0.000002513 0.000008706 -0.000003718 22 1 -0.000001188 -0.000005126 -0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213982 RMS 0.000062233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000207841 RMS 0.000042260 Search for a saddle point. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22795 0.00023 0.00107 0.00182 0.00706 Eigenvalues --- 0.01147 0.01365 0.01548 0.02205 0.02776 Eigenvalues --- 0.03699 0.04903 0.05260 0.05846 0.05995 Eigenvalues --- 0.06014 0.06044 0.06191 0.06790 0.08494 Eigenvalues --- 0.08899 0.10306 0.10345 0.11370 0.11445 Eigenvalues --- 0.13253 0.13439 0.14105 0.14300 0.14382 Eigenvalues --- 0.14826 0.14875 0.15232 0.17382 0.18192 Eigenvalues --- 0.21038 0.21472 0.22029 0.22904 0.25854 Eigenvalues --- 0.25880 0.26263 0.26283 0.26594 0.27016 Eigenvalues --- 0.27333 0.27597 0.27698 0.29521 0.35989 Eigenvalues --- 0.36116 0.39566 0.40178 0.49796 0.50243 Eigenvalues --- 0.51080 0.59379 0.83385 0.91158 0.91682 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 -0.35221 -0.34724 0.32991 -0.29477 0.26365 R6 D16 R1 D3 A3 1 0.25859 0.25217 0.25200 0.21826 0.18995 RFO step: Lambda0=5.230552463D-08 Lambda=-4.88033553D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02588943 RMS(Int)= 0.00083460 Iteration 2 RMS(Cart)= 0.00086120 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68928 -0.00005 0.00000 0.00005 0.00005 2.68932 R2 2.62014 0.00021 0.00000 0.00030 0.00030 2.62044 R3 2.03759 0.00001 0.00000 -0.00006 -0.00006 2.03753 R4 2.07001 -0.00002 0.00000 -0.00010 -0.00010 2.06992 R5 2.80706 -0.00004 0.00000 0.00000 0.00000 2.80706 R6 2.69169 -0.00006 0.00000 0.00003 0.00003 2.69172 R7 2.06987 -0.00001 0.00000 -0.00001 -0.00001 2.06986 R8 2.80262 -0.00004 0.00000 -0.00005 -0.00005 2.80257 R9 2.03252 0.00001 0.00000 -0.00006 -0.00006 2.03246 R10 2.28476 0.00002 0.00000 -0.00006 -0.00006 2.28469 R11 2.60392 0.00002 0.00000 0.00012 0.00012 2.60403 R12 2.28458 0.00001 0.00000 0.00002 0.00002 2.28460 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74858 0.00000 0.00000 0.00000 0.00000 2.74858 R15 2.74730 0.00003 0.00000 0.00000 0.00000 2.74730 R16 2.06894 0.00001 0.00000 0.00008 0.00008 2.06903 R17 2.06857 0.00001 0.00000 0.00015 0.00015 2.06871 R18 2.06977 0.00001 0.00000 -0.00051 -0.00051 2.06926 R19 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 R20 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R21 2.07526 0.00000 0.00000 0.00001 0.00001 2.07527 A1 1.80232 -0.00001 0.00000 -0.00056 -0.00056 1.80177 A2 2.19924 -0.00001 0.00000 0.00009 0.00009 2.19933 A3 2.27613 0.00003 0.00000 0.00052 0.00052 2.27665 A4 2.13984 0.00000 0.00000 0.00008 0.00008 2.13992 A5 2.11499 0.00000 0.00000 -0.00015 -0.00015 2.11484 A6 1.96852 0.00001 0.00000 0.00016 0.00016 1.96868 A7 2.09430 0.00000 0.00000 -0.00003 -0.00003 2.09427 A8 2.14797 0.00000 0.00000 0.00012 0.00012 2.14809 A9 1.98634 0.00002 0.00000 0.00007 0.00007 1.98641 A10 1.81169 -0.00002 0.00000 -0.00055 -0.00055 1.81114 A11 2.26620 0.00004 0.00000 0.00057 0.00057 2.26677 A12 2.19895 -0.00001 0.00000 0.00004 0.00004 2.19898 A13 2.24132 -0.00002 0.00000 0.00024 0.00024 2.24157 A14 1.91295 0.00000 0.00000 0.00005 0.00005 1.91300 A15 2.12868 0.00003 0.00000 -0.00027 -0.00027 2.12841 A16 2.27424 0.00000 0.00000 0.00005 0.00005 2.27429 A17 1.87367 0.00000 0.00000 -0.00003 -0.00003 1.87364 A18 2.13435 0.00000 0.00000 -0.00002 -0.00002 2.13432 A19 2.02991 -0.00002 0.00000 -0.00005 -0.00005 2.02986 A20 2.03573 0.00009 0.00000 -0.00089 -0.00089 2.03484 A21 1.79160 0.00008 0.00000 -0.00112 -0.00112 1.79048 A22 1.89182 -0.00003 0.00000 0.00472 0.00472 1.89653 A23 1.92889 -0.00003 0.00000 -0.00372 -0.00372 1.92518 A24 1.95529 -0.00001 0.00000 -0.00003 -0.00003 1.95526 A25 1.95613 -0.00002 0.00000 0.00034 0.00034 1.95646 A26 1.93436 0.00001 0.00000 -0.00017 -0.00017 1.93419 A27 1.92980 0.00001 0.00000 0.00005 0.00005 1.92985 A28 1.79378 -0.00002 0.00000 -0.00009 -0.00009 1.79369 A29 1.87844 0.00001 0.00000 -0.00002 -0.00002 1.87842 A30 1.95883 0.00000 0.00000 0.00002 0.00002 1.95886 A31 1.94077 0.00000 0.00000 0.00005 0.00005 1.94081 A32 1.95533 0.00000 0.00000 -0.00003 -0.00003 1.95531 D1 1.04470 -0.00004 0.00000 -0.00055 -0.00055 1.04415 D2 -2.48806 0.00000 0.00000 -0.00023 -0.00023 -2.48829 D3 -2.19986 0.00003 0.00000 -0.00004 -0.00004 -2.19990 D4 0.55057 0.00007 0.00000 0.00028 0.00028 0.55085 D5 0.35075 0.00017 0.00000 0.00211 0.00211 0.35286 D6 -2.67357 0.00008 0.00000 0.00157 0.00157 -2.67199 D7 -2.68143 0.00010 0.00000 0.00161 0.00161 -2.67982 D8 0.57744 0.00001 0.00000 0.00107 0.00107 0.57852 D9 2.50140 -0.00002 0.00000 -0.00340 -0.00340 2.49800 D10 -0.66317 -0.00002 0.00000 -0.00240 -0.00240 -0.66557 D11 -0.99603 0.00001 0.00000 -0.00312 -0.00312 -0.99915 D12 2.12258 0.00002 0.00000 -0.00212 -0.00212 2.12046 D13 -2.36607 -0.00003 0.00000 -0.00017 -0.00017 -2.36624 D14 0.66426 0.00006 0.00000 0.00039 0.00039 0.66464 D15 1.14623 -0.00008 0.00000 -0.00069 -0.00069 1.14554 D16 -2.10663 0.00001 0.00000 -0.00013 -0.00013 -2.10676 D17 0.19573 0.00002 0.00000 -0.00098 -0.00098 0.19475 D18 -2.99233 0.00002 0.00000 -0.00099 -0.00099 -2.99332 D19 -2.59582 -0.00002 0.00000 -0.00145 -0.00145 -2.59727 D20 0.49931 -0.00001 0.00000 -0.00146 -0.00146 0.49785 D21 3.11362 0.00001 0.00000 0.00269 0.00269 3.11631 D22 -0.04919 0.00002 0.00000 0.00361 0.00361 -0.04558 D23 2.98335 0.00000 0.00000 -0.00011 -0.00011 2.98324 D24 -0.20015 0.00000 0.00000 -0.00012 -0.00012 -0.20028 D25 0.79755 0.00000 0.00000 -0.00037 -0.00037 0.79718 D26 2.89135 0.00000 0.00000 -0.00037 -0.00037 2.89098 D27 -1.32534 -0.00001 0.00000 -0.00045 -0.00045 -1.32579 D28 2.87213 0.00002 0.00000 0.06789 0.06789 2.94002 D29 -1.33988 0.00003 0.00000 0.06936 0.06936 -1.27052 D30 0.78314 0.00001 0.00000 0.06988 0.06987 0.85301 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.119886 0.001800 NO RMS Displacement 0.025949 0.001200 NO Predicted change in Energy=-2.449707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436362 2.078924 0.106522 2 6 0 0.483812 0.960367 -0.772042 3 6 0 -1.566132 1.294700 -0.410315 4 6 0 -0.896720 2.458501 0.065458 5 1 0 1.247606 2.439121 0.718636 6 1 0 0.206656 1.028240 -1.829574 7 1 0 -2.336962 1.383955 -1.183349 8 1 0 -1.344668 3.422276 0.230527 9 6 0 1.345672 -0.212966 -0.477084 10 6 0 -1.632876 0.028192 0.358424 11 8 0 -1.338195 -0.205745 1.507343 12 8 0 1.117756 -1.382814 -0.680084 13 8 0 -2.179422 -0.929266 -0.472236 14 8 0 2.535609 0.213593 0.071523 15 6 0 3.485072 -0.820150 0.450275 16 1 0 4.396671 -0.246434 0.646756 17 1 0 3.114920 -1.323432 1.349218 18 1 0 3.616412 -1.534221 -0.369412 19 6 0 -2.147864 -2.299298 0.015158 20 1 0 -2.469231 -2.343120 1.060708 21 1 0 -2.846099 -2.810272 -0.654292 22 1 0 -1.120536 -2.669771 -0.100409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423129 0.000000 3 C 2.211812 2.108293 0.000000 4 C 1.386677 2.202654 1.424397 0.000000 5 H 1.078213 2.234327 3.240580 2.241685 0.000000 6 H 2.214762 1.095352 2.286499 2.618059 3.093144 7 H 3.136570 2.881904 1.095320 2.188256 4.192857 8 H 2.234287 3.226373 2.233004 1.075531 2.815090 9 C 2.533811 1.485433 3.279652 3.529789 2.910830 10 C 2.924158 2.574349 1.483056 2.556199 3.773528 11 O 3.214197 3.142471 2.445547 3.061395 3.782029 12 O 3.614786 2.429164 3.800672 4.401096 4.071912 13 O 4.028212 3.279240 2.307809 3.662158 4.950630 14 O 2.808473 2.340757 4.269103 4.101284 2.651543 15 C 4.221069 3.697547 5.543272 5.486140 3.962463 16 H 4.624196 4.333569 6.248801 5.972819 4.139322 17 H 4.504996 4.078996 5.644716 5.660770 4.247505 18 H 4.836739 4.024706 5.904509 6.041465 4.752109 19 C 5.084819 4.262724 3.665550 4.919811 5.871687 20 H 5.376562 4.795046 4.026565 5.149649 6.066443 21 H 5.937814 5.031888 4.306813 5.663753 6.797021 22 H 5.001685 4.025286 4.001453 5.135833 5.690318 6 7 8 9 10 6 H 0.000000 7 H 2.648421 0.000000 8 H 3.518811 2.671787 0.000000 9 C 2.160366 4.075630 4.577513 0.000000 10 C 3.028417 2.170459 3.408698 3.102899 0.000000 11 O 3.878698 3.280931 3.846146 3.337835 1.208958 12 O 2.822164 4.454589 5.475549 1.209008 3.261198 13 O 3.371582 2.425179 4.486268 3.597138 1.380375 14 O 3.114778 5.165888 5.037606 1.377996 4.182458 15 C 4.400258 6.436061 6.432173 2.409502 5.188595 16 H 5.031226 7.165840 6.826101 3.251574 6.042681 17 H 4.908470 6.592940 6.607658 2.774662 5.034892 18 H 4.508294 6.679888 7.038402 2.629366 5.525025 19 C 4.474294 3.877954 5.781688 4.098765 2.408371 20 H 5.184609 4.352514 5.932423 4.632046 2.610712 21 H 5.043291 4.258012 6.471620 4.934405 3.248752 22 H 4.292638 4.368655 6.105145 3.501422 2.784246 11 12 13 14 15 11 O 0.000000 12 O 3.493139 0.000000 13 O 2.269335 3.334710 0.000000 14 O 4.152563 2.263568 4.881938 0.000000 15 C 4.975820 2.683000 5.740159 1.453808 0.000000 16 H 5.799220 3.715259 6.705476 2.001517 1.094882 17 H 4.593959 2.847851 5.612764 2.080998 1.094716 18 H 5.462159 2.522444 5.828228 2.101764 1.095004 19 C 2.695393 3.462307 1.454489 5.315328 5.840134 20 H 2.459086 4.101100 2.105443 5.706461 6.176228 21 H 3.705403 4.213128 2.003944 6.215574 6.727881 22 H 2.950198 2.646173 2.070955 4.659479 4.993593 16 17 18 19 20 16 H 0.000000 17 H 1.815561 0.000000 18 H 1.816534 1.802669 0.000000 19 C 6.887967 5.516242 5.827530 0.000000 20 H 7.190832 5.683815 6.303540 1.094701 0.000000 21 H 7.792542 6.462082 6.593445 1.093980 1.816999 22 H 6.072099 4.674734 4.878577 1.098184 1.809384 21 22 21 H 0.000000 22 H 1.817717 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.501373 2.063494 0.132642 2 6 0 0.513351 0.950967 -0.754736 3 6 0 -1.525134 1.353541 -0.397782 4 6 0 -0.817537 2.489537 0.089791 5 1 0 1.322246 2.390381 0.750586 6 1 0 0.242864 1.036829 -1.812687 7 1 0 -2.289361 1.475691 -1.172871 8 1 0 -1.232354 3.466974 0.260996 9 6 0 1.332740 -0.253944 -0.466115 10 6 0 -1.638874 0.084065 0.360470 11 8 0 -1.357003 -0.169090 1.508530 12 8 0 1.065091 -1.413507 -0.679370 13 8 0 -2.215116 -0.847178 -0.479866 14 8 0 2.534629 0.126591 0.090238 15 6 0 3.446092 -0.942533 0.464093 16 1 0 4.376308 -0.402459 0.668508 17 1 0 3.055152 -1.439747 1.357596 18 1 0 3.555738 -1.654217 -0.360843 19 6 0 -2.233111 -2.221302 -0.003423 20 1 0 -2.559899 -2.262209 1.040563 21 1 0 -2.946061 -2.702348 -0.679508 22 1 0 -1.218838 -2.626367 -0.118237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912803 0.7583139 0.5537326 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6034708244 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000423 0.000245 -0.000207 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151342093071 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012740 -0.000019492 0.000013792 2 6 0.000010946 0.000011073 -0.000012059 3 6 -0.000008847 -0.000001158 0.000018374 4 6 -0.000015167 0.000008490 -0.000019224 5 1 0.000002016 -0.000001077 0.000000165 6 1 -0.000001817 -0.000000551 0.000002270 7 1 0.000002578 0.000000021 -0.000001193 8 1 -0.000002442 0.000000375 -0.000000692 9 6 -0.000003967 -0.000005301 0.000003649 10 6 0.000005043 0.000001590 -0.000004468 11 8 -0.000000284 -0.000000382 0.000001367 12 8 0.000001546 0.000002866 -0.000000088 13 8 -0.000001490 -0.000000102 -0.000000541 14 8 0.000006676 0.000007064 0.000000491 15 6 -0.000006635 -0.000006519 -0.000002277 16 1 -0.000004201 0.000003780 -0.000001407 17 1 0.000001822 -0.000000220 -0.000000789 18 1 -0.000000294 -0.000001136 0.000002015 19 6 0.000001700 0.000000394 0.000000989 20 1 -0.000000589 -0.000000219 -0.000000025 21 1 0.000000622 0.000000600 -0.000000679 22 1 0.000000044 -0.000000096 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019492 RMS 0.000006269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020878 RMS 0.000004302 Search for a saddle point. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22866 0.00026 0.00115 0.00180 0.00698 Eigenvalues --- 0.01168 0.01374 0.01549 0.02195 0.02719 Eigenvalues --- 0.03567 0.04898 0.05244 0.05610 0.05995 Eigenvalues --- 0.06014 0.06044 0.06150 0.06793 0.08493 Eigenvalues --- 0.08856 0.10306 0.10342 0.11370 0.11445 Eigenvalues --- 0.13252 0.13439 0.14103 0.14304 0.14382 Eigenvalues --- 0.14823 0.14876 0.15239 0.17383 0.18185 Eigenvalues --- 0.20953 0.21473 0.22022 0.22896 0.25855 Eigenvalues --- 0.25880 0.26264 0.26283 0.26594 0.27023 Eigenvalues --- 0.27328 0.27597 0.27698 0.29525 0.35991 Eigenvalues --- 0.36121 0.39567 0.40200 0.50083 0.50458 Eigenvalues --- 0.51089 0.59389 0.83409 0.91158 0.91683 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 0.35265 0.34790 -0.32927 0.29504 -0.26330 R6 R1 D16 D3 A3 1 -0.25862 -0.25230 -0.25155 -0.21775 -0.19026 RFO step: Lambda0=1.866238969D-10 Lambda=-3.47616026D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191794 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 3 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 2.68932 0.00000 0.00000 0.00001 0.00001 2.68934 R2 2.62044 0.00002 0.00000 0.00005 0.00005 2.62049 R3 2.03753 0.00000 0.00000 -0.00001 -0.00001 2.03752 R4 2.06992 0.00000 0.00000 -0.00001 -0.00001 2.06990 R5 2.80706 0.00000 0.00000 0.00001 0.00001 2.80707 R6 2.69172 0.00000 0.00000 0.00001 0.00001 2.69173 R7 2.06986 0.00000 0.00000 0.00000 0.00000 2.06985 R8 2.80257 0.00000 0.00000 0.00000 0.00000 2.80257 R9 2.03246 0.00000 0.00000 -0.00001 -0.00001 2.03245 R10 2.28469 0.00000 0.00000 0.00000 0.00000 2.28469 R11 2.60403 0.00000 0.00000 0.00000 0.00000 2.60403 R12 2.28460 0.00000 0.00000 0.00000 0.00000 2.28460 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74858 0.00000 0.00000 0.00000 0.00000 2.74859 R15 2.74730 0.00000 0.00000 0.00000 0.00000 2.74730 R16 2.06903 0.00000 0.00000 0.00000 0.00000 2.06902 R17 2.06871 0.00000 0.00000 -0.00001 -0.00001 2.06870 R18 2.06926 0.00000 0.00000 0.00003 0.00003 2.06929 R19 2.06869 0.00000 0.00000 -0.00001 -0.00001 2.06867 R20 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R21 2.07527 0.00000 0.00000 0.00001 0.00001 2.07528 A1 1.80177 0.00000 0.00000 -0.00009 -0.00009 1.80167 A2 2.19933 0.00000 0.00000 0.00002 0.00002 2.19935 A3 2.27665 0.00000 0.00000 0.00008 0.00008 2.27673 A4 2.13992 0.00000 0.00000 0.00002 0.00002 2.13994 A5 2.11484 0.00000 0.00000 -0.00004 -0.00004 2.11480 A6 1.96868 0.00000 0.00000 0.00003 0.00003 1.96871 A7 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A8 2.14809 0.00000 0.00000 0.00000 0.00000 2.14810 A9 1.98641 0.00000 0.00000 0.00001 0.00001 1.98642 A10 1.81114 -0.00001 0.00000 -0.00010 -0.00010 1.81104 A11 2.26677 0.00001 0.00000 0.00009 0.00009 2.26687 A12 2.19898 0.00000 0.00000 0.00002 0.00002 2.19900 A13 2.24157 0.00000 0.00000 0.00003 0.00003 2.24160 A14 1.91300 0.00000 0.00000 -0.00004 -0.00004 1.91296 A15 2.12841 0.00000 0.00000 0.00001 0.00001 2.12841 A16 2.27429 0.00000 0.00000 0.00000 0.00000 2.27428 A17 1.87364 0.00000 0.00000 0.00000 0.00000 1.87365 A18 2.13432 0.00000 0.00000 0.00000 0.00000 2.13432 A19 2.02986 0.00000 0.00000 -0.00004 -0.00004 2.02982 A20 2.03484 -0.00001 0.00000 0.00003 0.00003 2.03487 A21 1.79048 -0.00001 0.00000 0.00003 0.00003 1.79051 A22 1.89653 0.00000 0.00000 -0.00027 -0.00027 1.89626 A23 1.92518 0.00000 0.00000 0.00024 0.00024 1.92542 A24 1.95526 0.00000 0.00000 0.00001 0.00001 1.95527 A25 1.95646 0.00000 0.00000 -0.00001 -0.00001 1.95645 A26 1.93419 0.00000 0.00000 0.00000 0.00000 1.93420 A27 1.92985 0.00000 0.00000 -0.00004 -0.00004 1.92981 A28 1.79369 0.00000 0.00000 -0.00005 -0.00005 1.79364 A29 1.87842 0.00000 0.00000 0.00007 0.00007 1.87849 A30 1.95886 0.00000 0.00000 0.00002 0.00002 1.95888 A31 1.94081 0.00000 0.00000 0.00002 0.00002 1.94083 A32 1.95531 0.00000 0.00000 -0.00002 -0.00002 1.95528 D1 1.04415 0.00000 0.00000 -0.00008 -0.00008 1.04407 D2 -2.48829 0.00000 0.00000 -0.00004 -0.00004 -2.48834 D3 -2.19990 0.00000 0.00000 0.00004 0.00004 -2.19986 D4 0.55085 0.00001 0.00000 0.00007 0.00007 0.55092 D5 0.35286 0.00001 0.00000 0.00034 0.00034 0.35320 D6 -2.67199 0.00001 0.00000 0.00021 0.00021 -2.67178 D7 -2.67982 0.00001 0.00000 0.00022 0.00022 -2.67960 D8 0.57852 0.00000 0.00000 0.00009 0.00009 0.57861 D9 2.49800 0.00000 0.00000 -0.00085 -0.00085 2.49716 D10 -0.66557 0.00000 0.00000 -0.00095 -0.00095 -0.66652 D11 -0.99915 0.00000 0.00000 -0.00082 -0.00082 -0.99997 D12 2.12046 0.00000 0.00000 -0.00092 -0.00092 2.11954 D13 -2.36624 0.00000 0.00000 -0.00007 -0.00007 -2.36631 D14 0.66464 0.00001 0.00000 0.00006 0.00006 0.66471 D15 1.14554 -0.00001 0.00000 -0.00012 -0.00012 1.14542 D16 -2.10676 0.00000 0.00000 0.00001 0.00001 -2.10675 D17 0.19475 0.00000 0.00000 -0.00005 -0.00005 0.19469 D18 -2.99332 0.00000 0.00000 -0.00004 -0.00004 -2.99337 D19 -2.59727 0.00000 0.00000 -0.00010 -0.00010 -2.59737 D20 0.49785 0.00000 0.00000 -0.00009 -0.00009 0.49776 D21 3.11631 0.00000 0.00000 -0.00021 -0.00021 3.11609 D22 -0.04558 0.00000 0.00000 -0.00030 -0.00030 -0.04588 D23 2.98324 0.00000 0.00000 -0.00016 -0.00016 2.98308 D24 -0.20028 0.00000 0.00000 -0.00015 -0.00015 -0.20043 D25 0.79718 0.00000 0.00000 0.00112 0.00112 0.79829 D26 2.89098 0.00000 0.00000 0.00110 0.00110 2.89208 D27 -1.32579 0.00000 0.00000 0.00108 0.00108 -1.32471 D28 2.94002 0.00000 0.00000 -0.00411 -0.00411 2.93591 D29 -1.27052 0.00000 0.00000 -0.00421 -0.00421 -1.27473 D30 0.85301 0.00000 0.00000 -0.00423 -0.00423 0.84878 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009264 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-1.728750D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436171 2.078889 0.107181 2 6 0 0.483821 0.960622 -0.771755 3 6 0 -1.566099 1.294714 -0.410354 4 6 0 -0.896900 2.458552 0.065655 5 1 0 1.247238 2.438854 0.719656 6 1 0 0.207013 1.028858 -1.829347 7 1 0 -2.336683 1.383941 -1.183632 8 1 0 -1.344944 3.422287 0.230653 9 6 0 1.345491 -0.212867 -0.476847 10 6 0 -1.632966 0.028169 0.358308 11 8 0 -1.338539 -0.205805 1.507286 12 8 0 1.117266 -1.382705 -0.679550 13 8 0 -2.179265 -0.929280 -0.472523 14 8 0 2.535730 0.213570 0.071199 15 6 0 3.485021 -0.820270 0.450119 16 1 0 4.398038 -0.247209 0.641854 17 1 0 3.116918 -1.319982 1.351882 18 1 0 3.612824 -1.537299 -0.367562 19 6 0 -2.147539 -2.299345 0.014777 20 1 0 -2.470112 -2.343395 1.059938 21 1 0 -2.844741 -2.810581 -0.655553 22 1 0 -1.119902 -2.669335 -0.099633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423137 0.000000 3 C 2.211754 2.108174 0.000000 4 C 1.386703 2.202598 1.424404 0.000000 5 H 1.078207 2.234342 3.240500 2.241748 0.000000 6 H 2.214773 1.095344 2.286514 2.617954 3.093150 7 H 3.136538 2.881680 1.095318 2.188260 4.192832 8 H 2.234354 3.226298 2.233017 1.075525 2.815258 9 C 2.533791 1.485437 3.279417 3.529745 2.910824 10 C 2.924012 2.574354 1.483055 2.556208 3.773268 11 O 3.213987 3.142543 2.445544 3.061395 3.781643 12 O 3.614619 2.429185 3.800196 4.400846 4.071730 13 O 4.028107 3.279222 2.307811 3.662172 4.950409 14 O 2.808711 2.340724 4.269164 4.101575 2.651905 15 C 4.221162 3.697534 5.543228 5.486320 3.962601 16 H 4.625256 4.333388 6.249448 5.974070 4.141078 17 H 4.504221 4.079730 5.645596 5.660603 4.245499 18 H 4.836664 4.024134 5.902828 6.040870 4.752666 19 C 5.084587 4.262637 3.665525 4.919783 5.871277 20 H 5.376878 4.795555 4.026765 5.149979 6.066662 21 H 5.937429 5.031381 4.306797 5.663743 6.796474 22 H 5.000976 4.024956 4.001166 5.135394 5.689304 6 7 8 9 10 6 H 0.000000 7 H 2.648286 0.000000 8 H 3.518619 2.671816 0.000000 9 C 2.160386 4.075260 4.577482 0.000000 10 C 3.028653 2.170465 3.408709 3.102706 0.000000 11 O 3.878949 3.280949 3.846153 3.337791 1.208958 12 O 2.822451 4.454008 5.475299 1.209006 3.260596 13 O 3.371884 2.425170 4.486278 3.596828 1.380374 14 O 3.114433 5.165731 5.037949 1.377995 4.182682 15 C 4.400065 6.435831 6.432420 2.409521 5.188647 16 H 5.029898 7.165857 6.827601 3.251264 6.043942 17 H 4.909666 6.594073 6.607155 2.776312 5.036477 18 H 4.507941 6.678042 7.038099 2.628092 5.522308 19 C 4.474554 3.877957 5.781681 4.098334 2.408344 20 H 5.185273 4.352521 5.932690 4.632460 2.611017 21 H 5.043043 4.258052 6.471739 4.933365 3.248817 22 H 4.292930 4.368599 6.104719 3.500670 2.783787 11 12 13 14 15 11 O 0.000000 12 O 3.492609 0.000000 13 O 2.269335 3.334002 0.000000 14 O 4.153093 2.263572 4.881897 0.000000 15 C 4.976133 2.683048 5.739973 1.453808 0.000000 16 H 5.801638 3.714691 6.705817 2.001539 1.094880 17 H 4.595284 2.851186 5.615217 2.080796 1.094709 18 H 5.459298 2.519732 5.824861 2.101948 1.095019 19 C 2.695362 3.461396 1.454491 5.315160 5.839770 20 H 2.459648 4.100978 2.105410 5.707375 6.177005 21 H 3.705587 4.211520 2.003909 6.214750 6.726792 22 H 2.949402 2.645116 2.071011 4.658752 4.992653 16 17 18 19 20 16 H 0.000000 17 H 1.815558 0.000000 18 H 1.816539 1.802676 0.000000 19 C 6.888328 5.519195 5.823116 0.000000 20 H 7.193072 5.687488 6.299973 1.094695 0.000000 21 H 7.791790 6.464755 6.588196 1.093981 1.817008 22 H 6.071587 4.677425 4.873602 1.098189 1.809394 21 22 21 H 0.000000 22 H 1.817709 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.501145 2.063485 0.133030 2 6 0 0.513355 0.951150 -0.754595 3 6 0 -1.525117 1.353425 -0.397942 4 6 0 -0.817771 2.489549 0.089719 5 1 0 1.321838 2.390250 0.751270 6 1 0 0.243189 1.037234 -1.812602 7 1 0 -2.289133 1.475419 -1.173260 8 1 0 -1.232726 3.466950 0.260760 9 6 0 1.332618 -0.253841 -0.465925 10 6 0 -1.638893 0.083992 0.360376 11 8 0 -1.357227 -0.169052 1.508510 12 8 0 1.064708 -1.413422 -0.678749 13 8 0 -2.214874 -0.847368 -0.480010 14 8 0 2.534808 0.126683 0.089783 15 6 0 3.446160 -0.942448 0.463889 16 1 0 4.377770 -0.402973 0.663466 17 1 0 3.057436 -1.436109 1.360315 18 1 0 3.552166 -1.657066 -0.359004 19 6 0 -2.232619 -2.221478 -0.003512 20 1 0 -2.560580 -2.262470 1.040096 21 1 0 -2.944542 -2.702922 -0.680397 22 1 0 -1.218010 -2.626043 -0.117154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913058 0.7583749 0.5537482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6087800813 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000003 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.151342105483 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005459 0.000010643 -0.000006801 2 6 -0.000008611 -0.000006989 0.000006166 3 6 0.000005923 0.000000215 -0.000010097 4 6 0.000006933 -0.000004577 0.000010420 5 1 -0.000001085 0.000001868 -0.000001169 6 1 0.000001892 0.000000723 -0.000001184 7 1 -0.000000611 -0.000000165 -0.000000245 8 1 0.000001638 -0.000000392 0.000001654 9 6 0.000001545 -0.000000409 -0.000000456 10 6 -0.000002862 -0.000000685 0.000002036 11 8 0.000000271 0.000000082 -0.000000442 12 8 0.000000165 -0.000000196 -0.000000257 13 8 0.000000540 0.000000407 0.000000794 14 8 -0.000000081 -0.000000288 -0.000000028 15 6 -0.000000091 -0.000000007 0.000000107 16 1 -0.000000039 0.000000086 0.000000089 17 1 0.000000078 -0.000000093 0.000000041 18 1 -0.000000030 0.000000011 -0.000000011 19 6 -0.000000145 -0.000000294 -0.000000943 20 1 0.000000201 0.000000106 0.000000027 21 1 -0.000000249 -0.000000446 0.000000308 22 1 0.000000076 0.000000402 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010643 RMS 0.000003260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012831 RMS 0.000002350 Search for a saddle point. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22986 0.00013 0.00119 0.00185 0.00685 Eigenvalues --- 0.01167 0.01373 0.01550 0.02196 0.02723 Eigenvalues --- 0.03571 0.04899 0.05245 0.05667 0.05995 Eigenvalues --- 0.06014 0.06044 0.06159 0.06816 0.08493 Eigenvalues --- 0.08847 0.10306 0.10343 0.11370 0.11446 Eigenvalues --- 0.13252 0.13439 0.14102 0.14308 0.14381 Eigenvalues --- 0.14823 0.14876 0.15241 0.17384 0.18194 Eigenvalues --- 0.20983 0.21475 0.22029 0.22895 0.25855 Eigenvalues --- 0.25880 0.26263 0.26284 0.26594 0.27022 Eigenvalues --- 0.27328 0.27597 0.27698 0.29524 0.35992 Eigenvalues --- 0.36121 0.39567 0.40205 0.50104 0.50570 Eigenvalues --- 0.51093 0.59391 0.83421 0.91158 0.91685 Eigenvectors required to have negative eigenvalues: A10 A1 D15 R2 D1 1 -0.35311 -0.34876 0.32860 -0.29491 0.26312 R6 R1 D16 D3 A3 1 0.25845 0.25266 0.25107 0.21749 0.19068 RFO step: Lambda0=5.541184733D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028994 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68934 0.00000 0.00000 -0.00001 -0.00001 2.68933 R2 2.62049 -0.00001 0.00000 -0.00002 -0.00002 2.62047 R3 2.03752 0.00000 0.00000 0.00000 0.00000 2.03752 R4 2.06990 0.00000 0.00000 0.00000 0.00000 2.06991 R5 2.80707 0.00000 0.00000 0.00000 0.00000 2.80707 R6 2.69173 0.00000 0.00000 -0.00001 -0.00001 2.69172 R7 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R8 2.80257 0.00000 0.00000 0.00000 0.00000 2.80257 R9 2.03245 0.00000 0.00000 0.00001 0.00001 2.03245 R10 2.28469 0.00000 0.00000 0.00000 0.00000 2.28470 R11 2.60403 0.00000 0.00000 0.00000 0.00000 2.60403 R12 2.28460 0.00000 0.00000 0.00000 0.00000 2.28460 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74859 0.00000 0.00000 0.00000 0.00000 2.74859 R15 2.74730 0.00000 0.00000 0.00000 0.00000 2.74730 R16 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R17 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R18 2.06929 0.00000 0.00000 0.00001 0.00001 2.06929 R19 2.06867 0.00000 0.00000 0.00000 0.00000 2.06868 R20 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R21 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 1.80167 0.00000 0.00000 0.00005 0.00005 1.80172 A2 2.19935 0.00000 0.00000 -0.00001 -0.00001 2.19935 A3 2.27673 0.00000 0.00000 -0.00005 -0.00005 2.27669 A4 2.13994 0.00000 0.00000 -0.00001 -0.00001 2.13993 A5 2.11480 0.00000 0.00000 0.00002 0.00002 2.11482 A6 1.96871 0.00000 0.00000 -0.00001 -0.00001 1.96870 A7 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A8 2.14810 0.00000 0.00000 0.00000 0.00000 2.14810 A9 1.98642 0.00000 0.00000 0.00000 0.00000 1.98642 A10 1.81104 0.00000 0.00000 0.00006 0.00006 1.81110 A11 2.26687 0.00000 0.00000 -0.00005 -0.00005 2.26681 A12 2.19900 0.00000 0.00000 -0.00001 -0.00001 2.19900 A13 2.24160 0.00000 0.00000 -0.00002 -0.00002 2.24158 A14 1.91296 0.00000 0.00000 0.00002 0.00002 1.91298 A15 2.12841 0.00000 0.00000 0.00000 0.00000 2.12842 A16 2.27428 0.00000 0.00000 0.00000 0.00000 2.27428 A17 1.87365 0.00000 0.00000 0.00000 0.00000 1.87365 A18 2.13432 0.00000 0.00000 0.00000 0.00000 2.13433 A19 2.02982 0.00000 0.00000 0.00001 0.00001 2.02982 A20 2.03487 0.00000 0.00000 0.00002 0.00002 2.03488 A21 1.79051 0.00000 0.00000 0.00002 0.00002 1.79053 A22 1.89626 0.00000 0.00000 -0.00005 -0.00005 1.89621 A23 1.92542 0.00000 0.00000 0.00003 0.00003 1.92545 A24 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A25 1.95645 0.00000 0.00000 0.00000 0.00000 1.95645 A26 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A27 1.92981 0.00000 0.00000 0.00001 0.00001 1.92981 A28 1.79364 0.00000 0.00000 0.00002 0.00002 1.79366 A29 1.87849 0.00000 0.00000 -0.00002 -0.00002 1.87847 A30 1.95888 0.00000 0.00000 -0.00001 -0.00001 1.95888 A31 1.94083 0.00000 0.00000 0.00000 0.00000 1.94083 A32 1.95528 0.00000 0.00000 0.00001 0.00001 1.95529 D1 1.04407 0.00000 0.00000 0.00005 0.00005 1.04412 D2 -2.48834 0.00000 0.00000 0.00004 0.00004 -2.48830 D3 -2.19986 0.00000 0.00000 0.00001 0.00001 -2.19985 D4 0.55092 0.00000 0.00000 0.00000 0.00000 0.55092 D5 0.35320 -0.00001 0.00000 -0.00018 -0.00018 0.35302 D6 -2.67178 -0.00001 0.00000 -0.00012 -0.00012 -2.67190 D7 -2.67960 -0.00001 0.00000 -0.00013 -0.00013 -2.67973 D8 0.57861 0.00000 0.00000 -0.00008 -0.00008 0.57853 D9 2.49716 0.00000 0.00000 0.00034 0.00034 2.49749 D10 -0.66652 0.00000 0.00000 0.00035 0.00035 -0.66617 D11 -0.99997 0.00000 0.00000 0.00033 0.00033 -0.99964 D12 2.11954 0.00000 0.00000 0.00034 0.00034 2.11988 D13 -2.36631 0.00000 0.00000 0.00004 0.00004 -2.36627 D14 0.66471 0.00000 0.00000 -0.00002 -0.00002 0.66469 D15 1.14542 0.00000 0.00000 0.00003 0.00003 1.14545 D16 -2.10675 0.00000 0.00000 -0.00003 -0.00003 -2.10678 D17 0.19469 0.00000 0.00000 0.00011 0.00011 0.19481 D18 -2.99337 0.00000 0.00000 0.00012 0.00012 -2.99325 D19 -2.59737 0.00000 0.00000 0.00010 0.00010 -2.59727 D20 0.49776 0.00000 0.00000 0.00011 0.00011 0.49787 D21 3.11609 0.00000 0.00000 -0.00003 -0.00003 3.11607 D22 -0.04588 0.00000 0.00000 -0.00002 -0.00002 -0.04590 D23 2.98308 0.00000 0.00000 -0.00003 -0.00003 2.98304 D24 -0.20043 0.00000 0.00000 -0.00003 -0.00003 -0.20046 D25 0.79829 0.00000 0.00000 -0.00021 -0.00021 0.79808 D26 2.89208 0.00000 0.00000 -0.00020 -0.00020 2.89187 D27 -1.32471 0.00000 0.00000 -0.00020 -0.00020 -1.32491 D28 2.93591 0.00000 0.00000 -0.00070 -0.00070 2.93520 D29 -1.27473 0.00000 0.00000 -0.00072 -0.00072 -1.27544 D30 0.84878 0.00000 0.00000 -0.00072 -0.00072 0.84805 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.039537D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4231 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4244 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4831 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0755 -DE/DX = 0.0 ! ! R10 R(9,12) 1.209 -DE/DX = 0.0 ! ! R11 R(9,14) 1.378 -DE/DX = 0.0 ! ! R12 R(10,11) 1.209 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3804 -DE/DX = 0.0 ! ! R14 R(13,19) 1.4545 -DE/DX = 0.0 ! ! R15 R(14,15) 1.4538 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,18) 1.095 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0947 -DE/DX = 0.0 ! ! R20 R(19,21) 1.094 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.2281 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.0137 -DE/DX = 0.0 ! ! A3 A(4,1,5) 130.4473 -DE/DX = 0.0 ! ! A4 A(1,2,6) 122.6092 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.1692 -DE/DX = 0.0 ! ! A6 A(6,2,9) 112.7988 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.9927 -DE/DX = 0.0 ! ! A8 A(4,3,10) 123.0769 -DE/DX = 0.0 ! ! A9 A(7,3,10) 113.8134 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.7651 -DE/DX = 0.0 ! ! A11 A(1,4,8) 129.8819 -DE/DX = 0.0 ! ! A12 A(3,4,8) 125.9937 -DE/DX = 0.0 ! ! A13 A(2,9,12) 128.4341 -DE/DX = 0.0 ! ! A14 A(2,9,14) 109.6046 -DE/DX = 0.0 ! ! A15 A(12,9,14) 121.9492 -DE/DX = 0.0 ! ! A16 A(3,10,11) 130.3069 -DE/DX = 0.0 ! ! A17 A(3,10,13) 107.3521 -DE/DX = 0.0 ! ! A18 A(11,10,13) 122.2878 -DE/DX = 0.0 ! ! A19 A(10,13,19) 116.2999 -DE/DX = 0.0 ! ! A20 A(9,14,15) 116.5894 -DE/DX = 0.0 ! ! A21 A(14,15,16) 102.5886 -DE/DX = 0.0 ! ! A22 A(14,15,17) 108.6478 -DE/DX = 0.0 ! ! A23 A(14,15,18) 110.3183 -DE/DX = 0.0 ! ! A24 A(16,15,17) 112.0287 -DE/DX = 0.0 ! ! A25 A(16,15,18) 112.0965 -DE/DX = 0.0 ! ! A26 A(17,15,18) 110.8212 -DE/DX = 0.0 ! ! A27 A(13,19,20) 110.5698 -DE/DX = 0.0 ! ! A28 A(13,19,21) 102.7679 -DE/DX = 0.0 ! ! A29 A(13,19,22) 107.6295 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.2357 -DE/DX = 0.0 ! ! A31 A(20,19,22) 111.2014 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.0295 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 59.8209 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -142.5713 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -126.0425 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 31.5654 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 20.2368 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -153.0817 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -153.5295 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 33.1519 -DE/DX = 0.0 ! ! D9 D(1,2,9,12) 143.0765 -DE/DX = 0.0 ! ! D10 D(1,2,9,14) -38.1885 -DE/DX = 0.0 ! ! D11 D(6,2,9,12) -57.2941 -DE/DX = 0.0 ! ! D12 D(6,2,9,14) 121.441 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -135.5796 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 38.0849 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) 65.6277 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) -120.7078 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 11.1551 -DE/DX = 0.0 ! ! D18 D(4,3,10,13) -171.5073 -DE/DX = 0.0 ! ! D19 D(7,3,10,11) -148.8183 -DE/DX = 0.0 ! ! D20 D(7,3,10,13) 28.5194 -DE/DX = 0.0 ! ! D21 D(2,9,14,15) 178.539 -DE/DX = 0.0 ! ! D22 D(12,9,14,15) -2.6287 -DE/DX = 0.0 ! ! D23 D(3,10,13,19) 170.9177 -DE/DX = 0.0 ! ! D24 D(11,10,13,19) -11.4838 -DE/DX = 0.0 ! ! D25 D(10,13,19,20) 45.7387 -DE/DX = 0.0 ! ! D26 D(10,13,19,21) 165.7039 -DE/DX = 0.0 ! ! D27 D(10,13,19,22) -75.9004 -DE/DX = 0.0 ! ! D28 D(9,14,15,16) 168.215 -DE/DX = 0.0 ! ! D29 D(9,14,15,17) -73.0366 -DE/DX = 0.0 ! ! D30 D(9,14,15,18) 48.6313 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436171 2.078889 0.107181 2 6 0 0.483821 0.960622 -0.771755 3 6 0 -1.566099 1.294714 -0.410354 4 6 0 -0.896900 2.458552 0.065655 5 1 0 1.247238 2.438854 0.719656 6 1 0 0.207013 1.028858 -1.829347 7 1 0 -2.336683 1.383941 -1.183632 8 1 0 -1.344944 3.422287 0.230653 9 6 0 1.345491 -0.212867 -0.476847 10 6 0 -1.632966 0.028169 0.358308 11 8 0 -1.338539 -0.205805 1.507286 12 8 0 1.117266 -1.382705 -0.679550 13 8 0 -2.179265 -0.929280 -0.472523 14 8 0 2.535730 0.213570 0.071199 15 6 0 3.485021 -0.820270 0.450119 16 1 0 4.398038 -0.247209 0.641854 17 1 0 3.116918 -1.319982 1.351882 18 1 0 3.612824 -1.537299 -0.367562 19 6 0 -2.147539 -2.299345 0.014777 20 1 0 -2.470112 -2.343395 1.059938 21 1 0 -2.844741 -2.810581 -0.655553 22 1 0 -1.119902 -2.669335 -0.099633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423137 0.000000 3 C 2.211754 2.108174 0.000000 4 C 1.386703 2.202598 1.424404 0.000000 5 H 1.078207 2.234342 3.240500 2.241748 0.000000 6 H 2.214773 1.095344 2.286514 2.617954 3.093150 7 H 3.136538 2.881680 1.095318 2.188260 4.192832 8 H 2.234354 3.226298 2.233017 1.075525 2.815258 9 C 2.533791 1.485437 3.279417 3.529745 2.910824 10 C 2.924012 2.574354 1.483055 2.556208 3.773268 11 O 3.213987 3.142543 2.445544 3.061395 3.781643 12 O 3.614619 2.429185 3.800196 4.400846 4.071730 13 O 4.028107 3.279222 2.307811 3.662172 4.950409 14 O 2.808711 2.340724 4.269164 4.101575 2.651905 15 C 4.221162 3.697534 5.543228 5.486320 3.962601 16 H 4.625256 4.333388 6.249448 5.974070 4.141078 17 H 4.504221 4.079730 5.645596 5.660603 4.245499 18 H 4.836664 4.024134 5.902828 6.040870 4.752666 19 C 5.084587 4.262637 3.665525 4.919783 5.871277 20 H 5.376878 4.795555 4.026765 5.149979 6.066662 21 H 5.937429 5.031381 4.306797 5.663743 6.796474 22 H 5.000976 4.024956 4.001166 5.135394 5.689304 6 7 8 9 10 6 H 0.000000 7 H 2.648286 0.000000 8 H 3.518619 2.671816 0.000000 9 C 2.160386 4.075260 4.577482 0.000000 10 C 3.028653 2.170465 3.408709 3.102706 0.000000 11 O 3.878949 3.280949 3.846153 3.337791 1.208958 12 O 2.822451 4.454008 5.475299 1.209006 3.260596 13 O 3.371884 2.425170 4.486278 3.596828 1.380374 14 O 3.114433 5.165731 5.037949 1.377995 4.182682 15 C 4.400065 6.435831 6.432420 2.409521 5.188647 16 H 5.029898 7.165857 6.827601 3.251264 6.043942 17 H 4.909666 6.594073 6.607155 2.776312 5.036477 18 H 4.507941 6.678042 7.038099 2.628092 5.522308 19 C 4.474554 3.877957 5.781681 4.098334 2.408344 20 H 5.185273 4.352521 5.932690 4.632460 2.611017 21 H 5.043043 4.258052 6.471739 4.933365 3.248817 22 H 4.292930 4.368599 6.104719 3.500670 2.783787 11 12 13 14 15 11 O 0.000000 12 O 3.492609 0.000000 13 O 2.269335 3.334002 0.000000 14 O 4.153093 2.263572 4.881897 0.000000 15 C 4.976133 2.683048 5.739973 1.453808 0.000000 16 H 5.801638 3.714691 6.705817 2.001539 1.094880 17 H 4.595284 2.851186 5.615217 2.080796 1.094709 18 H 5.459298 2.519732 5.824861 2.101948 1.095019 19 C 2.695362 3.461396 1.454491 5.315160 5.839770 20 H 2.459648 4.100978 2.105410 5.707375 6.177005 21 H 3.705587 4.211520 2.003909 6.214750 6.726792 22 H 2.949402 2.645116 2.071011 4.658752 4.992653 16 17 18 19 20 16 H 0.000000 17 H 1.815558 0.000000 18 H 1.816539 1.802676 0.000000 19 C 6.888328 5.519195 5.823116 0.000000 20 H 7.193072 5.687488 6.299973 1.094695 0.000000 21 H 7.791790 6.464755 6.588196 1.093981 1.817008 22 H 6.071587 4.677425 4.873602 1.098189 1.809394 21 22 21 H 0.000000 22 H 1.817709 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.501145 2.063485 0.133030 2 6 0 0.513355 0.951150 -0.754595 3 6 0 -1.525117 1.353425 -0.397942 4 6 0 -0.817771 2.489549 0.089719 5 1 0 1.321838 2.390250 0.751270 6 1 0 0.243189 1.037234 -1.812602 7 1 0 -2.289133 1.475419 -1.173260 8 1 0 -1.232726 3.466950 0.260760 9 6 0 1.332618 -0.253841 -0.465925 10 6 0 -1.638893 0.083992 0.360376 11 8 0 -1.357227 -0.169052 1.508510 12 8 0 1.064708 -1.413422 -0.678749 13 8 0 -2.214874 -0.847368 -0.480010 14 8 0 2.534808 0.126683 0.089783 15 6 0 3.446160 -0.942448 0.463889 16 1 0 4.377770 -0.402973 0.663466 17 1 0 3.057436 -1.436109 1.360315 18 1 0 3.552166 -1.657066 -0.359004 19 6 0 -2.232619 -2.221478 -0.003512 20 1 0 -2.560580 -2.262470 1.040096 21 1 0 -2.944542 -2.702922 -0.680397 22 1 0 -1.218010 -2.626043 -0.117154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913058 0.7583749 0.5537482 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18557 -1.17935 -1.12702 -1.11814 -1.11552 Alpha occ. eigenvalues -- -0.99272 -0.96602 -0.90074 -0.87122 -0.79407 Alpha occ. eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 Alpha occ. eigenvalues -- -0.62304 -0.60537 -0.59515 -0.58611 -0.54990 Alpha occ. eigenvalues -- -0.53608 -0.52635 -0.52118 -0.51770 -0.50140 Alpha occ. eigenvalues -- -0.48258 -0.47605 -0.42242 -0.41869 -0.41203 Alpha occ. eigenvalues -- -0.40708 -0.38555 -0.37789 Alpha virt. eigenvalues -- -0.04943 -0.00180 0.02726 0.03625 0.04652 Alpha virt. eigenvalues -- 0.05185 0.10602 0.11168 0.12532 0.12844 Alpha virt. eigenvalues -- 0.13275 0.14159 0.16509 0.16772 0.17498 Alpha virt. eigenvalues -- 0.18014 0.19018 0.19161 0.19230 0.19971 Alpha virt. eigenvalues -- 0.20170 0.20249 0.20524 0.20594 0.21703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.17935 -1.12702 -1.11814 -1.11552 1 1 C 1S 0.04877 0.08449 0.25587 -0.28589 0.23033 2 1PX -0.01146 -0.03952 -0.05976 0.10543 -0.07588 3 1PY -0.02829 -0.01521 -0.04759 0.03527 -0.03508 4 1PZ -0.01092 -0.01149 -0.04539 0.04917 -0.04643 5 2 C 1S 0.12860 0.04668 0.22196 -0.23312 0.20879 6 1PX 0.02707 -0.04153 0.01133 0.05721 -0.04224 7 1PY -0.07459 0.04668 0.06548 -0.06884 0.05358 8 1PZ 0.01869 0.02207 0.06480 -0.04244 0.03481 9 3 C 1S 0.06907 0.14667 0.16388 -0.22201 0.24168 10 1PX 0.01650 0.02143 0.06820 -0.09720 0.04585 11 1PY -0.02659 -0.05343 0.04833 -0.07551 -0.00243 12 1PZ 0.02569 0.06723 0.02340 -0.03661 -0.00021 13 4 C 1S 0.04030 0.09610 0.22191 -0.30066 0.22660 14 1PX 0.00482 0.00840 0.05055 -0.05392 0.04234 15 1PY -0.02715 -0.05133 -0.07495 0.09840 -0.07903 16 1PZ -0.00338 -0.00418 -0.02497 0.03303 -0.03439 17 5 H 1S 0.01414 0.02041 0.08007 -0.07580 0.06246 18 6 H 1S 0.04878 0.01784 0.07415 -0.09659 0.08878 19 7 H 1S 0.01835 0.03844 0.04665 -0.05921 0.09542 20 8 H 1S 0.00803 0.02320 0.06120 -0.08571 0.06312 21 9 C 1S 0.47168 -0.16443 0.10955 -0.01808 0.03291 22 1PX -0.01073 -0.01826 0.19625 0.17281 -0.07360 23 1PY -0.24802 0.12318 0.23841 0.03498 0.03542 24 1PZ -0.02364 0.01111 0.11214 0.07255 -0.02420 25 10 C 1S 0.19050 0.46802 -0.01541 0.04077 0.09018 26 1PX 0.02560 0.04515 0.03587 -0.09338 -0.10352 27 1PY -0.03111 -0.08446 0.09811 -0.18045 -0.04075 28 1PZ 0.07637 0.22104 -0.01217 -0.06492 -0.33201 29 11 O 1S 0.22198 0.58953 -0.04562 -0.03003 -0.39831 30 1PX -0.02560 -0.07445 0.01627 -0.02455 0.01602 31 1PY 0.02197 0.05650 0.02289 -0.05220 -0.04599 32 1PZ -0.11687 -0.29668 0.01859 -0.00642 0.07940 33 12 O 1S 0.60151 -0.24982 -0.32254 -0.13587 0.00858 34 1PX 0.08057 -0.04008 0.02162 0.02946 -0.02006 35 1PY 0.29901 -0.11463 -0.07230 -0.05418 0.01584 36 1PZ 0.06030 -0.02294 0.00496 0.00811 -0.00500 37 13 O 1S 0.08644 0.21145 -0.17713 0.47019 0.58356 38 1PX 0.02727 0.06048 -0.01450 0.03746 0.06381 39 1PY 0.01484 0.03175 0.02787 -0.04908 0.01932 40 1PZ 0.05002 0.12754 -0.04899 0.11240 0.10225 41 14 O 1S 0.23250 -0.10296 0.62297 0.42014 -0.13965 42 1PX -0.08889 0.02605 -0.07355 0.00701 -0.01966 43 1PY -0.11370 0.05362 -0.10968 -0.10767 0.04820 44 1PZ -0.04541 0.01666 -0.03310 -0.00359 -0.00453 45 15 C 1S 0.09095 -0.04611 0.17878 0.16615 -0.07072 46 1PX -0.06148 0.02735 -0.09445 -0.07036 0.02606 47 1PY 0.02195 -0.01167 0.08940 0.06946 -0.02578 48 1PZ -0.02794 0.01282 -0.03872 -0.02998 0.01147 49 16 H 1S 0.02145 -0.01213 0.06062 0.05930 -0.02574 50 17 H 1S 0.03916 -0.01900 0.06409 0.06028 -0.02597 51 18 H 1S 0.04726 -0.02281 0.06343 0.06105 -0.02680 52 19 C 1S 0.03247 0.08119 -0.07745 0.17936 0.15725 53 1PX 0.00680 0.01381 -0.00426 0.00652 0.00870 54 1PY 0.02492 0.06293 -0.04541 0.11332 0.11944 55 1PZ 0.00393 0.01063 0.00791 -0.02326 -0.03251 56 20 H 1S 0.01755 0.04469 -0.03095 0.06903 0.05287 57 21 H 1S 0.00733 0.01866 -0.02633 0.06182 0.05360 58 22 H 1S 0.01569 0.03323 -0.03055 0.06386 0.05668 6 7 8 9 10 O O O O O Eigenvalues -- -0.99272 -0.96602 -0.90074 -0.87122 -0.79407 1 1 C 1S -0.11504 0.21598 0.15857 -0.29814 0.29275 2 1PX -0.10064 -0.08543 0.10891 0.04510 0.13027 3 1PY 0.08730 0.06139 -0.10598 -0.12532 -0.04611 4 1PZ 0.04138 0.00323 -0.06257 -0.06041 0.01592 5 2 C 1S -0.31115 -0.05305 0.34463 0.18361 0.02541 6 1PX -0.14264 -0.05192 0.05529 -0.00057 -0.04779 7 1PY 0.06528 0.13068 0.00181 -0.15928 0.19318 8 1PZ -0.03358 0.02576 0.00395 -0.08124 0.09734 9 3 C 1S 0.30971 -0.13371 -0.25985 0.29602 -0.10989 10 1PX -0.04118 0.09588 0.03554 -0.06020 -0.00289 11 1PY -0.02230 0.18377 -0.09763 -0.10892 -0.27523 12 1PZ 0.04426 -0.00359 -0.04416 -0.00644 0.04086 13 4 C 1S 0.15849 0.23249 -0.23265 -0.19522 -0.28006 14 1PX -0.08568 0.09429 0.13145 -0.18223 0.22308 15 1PY -0.04564 0.01637 0.01608 -0.09835 -0.06255 16 1PZ -0.01716 0.00239 0.01450 -0.05516 0.04935 17 5 H 1S -0.06562 0.07512 0.07818 -0.15678 0.18840 18 6 H 1S -0.09930 -0.02561 0.14468 0.12079 -0.02440 19 7 H 1S 0.13512 -0.08179 -0.11799 0.14969 -0.08547 20 8 H 1S 0.06696 0.09497 -0.12432 -0.10472 -0.20733 21 9 C 1S -0.28868 -0.16517 0.06783 0.13132 -0.22812 22 1PX 0.01743 -0.02202 -0.16150 -0.09405 -0.01293 23 1PY -0.22827 -0.11648 0.09917 0.10995 -0.07681 24 1PZ -0.00204 -0.00940 -0.06814 -0.04736 0.02673 25 10 C 1S 0.19595 -0.26828 -0.01940 0.13762 0.24053 26 1PX -0.03460 0.05367 -0.00723 0.04969 -0.00024 27 1PY 0.10924 -0.05454 -0.11144 0.18145 0.02320 28 1PZ -0.12356 0.16725 -0.00653 -0.05813 -0.08831 29 11 O 1S -0.10532 0.11599 0.03260 -0.12269 -0.20996 30 1PX -0.00942 0.01646 0.00269 0.00708 -0.02601 31 1PY 0.03847 -0.03083 -0.03047 0.05156 0.01723 32 1PZ -0.03266 0.06059 -0.00239 -0.04306 -0.13405 33 12 O 1S 0.15243 0.10655 -0.08775 -0.13979 0.22069 34 1PX 0.01764 -0.00165 -0.03623 -0.03057 -0.04325 35 1PY -0.06880 -0.04525 0.03565 0.05845 -0.13900 36 1PZ 0.00329 0.00168 -0.01772 -0.01211 -0.00661 37 13 O 1S -0.01876 -0.01553 0.09677 -0.25630 -0.22851 38 1PX 0.03736 -0.07590 0.02872 0.00487 0.09169 39 1PY 0.19743 -0.35168 0.10516 -0.08441 0.13327 40 1PZ 0.00202 -0.01476 0.00478 0.00871 0.10585 41 14 O 1S 0.01141 -0.04684 -0.23545 -0.11892 0.16591 42 1PX 0.27406 0.18304 0.13758 0.00888 0.14251 43 1PY -0.13724 -0.07934 -0.06540 -0.02772 0.05390 44 1PZ 0.11658 0.08216 0.06257 -0.00327 0.08735 45 15 C 1S 0.36636 0.27208 0.44284 0.18318 -0.11328 46 1PX -0.00828 0.01023 0.07950 0.04347 -0.04254 47 1PY 0.04235 0.01503 -0.05739 -0.04452 0.11223 48 1PZ -0.00344 0.00524 0.03445 0.01686 -0.00904 49 16 H 1S 0.16834 0.12976 0.22580 0.09406 -0.04425 50 17 H 1S 0.15204 0.11765 0.21343 0.09317 -0.07681 51 18 H 1S 0.14968 0.11472 0.20874 0.09302 -0.09127 52 19 C 1S -0.21230 0.43400 -0.23696 0.38154 0.16651 53 1PX 0.00646 -0.01525 0.01013 -0.00491 0.02525 54 1PY -0.02358 0.01724 0.04070 -0.11865 -0.12997 55 1PZ 0.01889 -0.03304 -0.00011 0.02724 0.08571 56 20 H 1S -0.08608 0.17921 -0.10845 0.18834 0.12007 57 21 H 1S -0.09648 0.20467 -0.12070 0.19643 0.07289 58 22 H 1S -0.08530 0.18197 -0.10817 0.19036 0.11402 11 12 13 14 15 O O O O O Eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 1 1 C 1S -0.15408 -0.16293 -0.05002 0.12902 -0.02655 2 1PX -0.02036 -0.16573 -0.10403 0.27602 -0.05026 3 1PY -0.14891 0.10008 0.00045 0.12872 -0.12073 4 1PZ -0.17755 -0.04710 0.12436 0.22247 -0.01990 5 2 C 1S 0.27252 0.11814 -0.05273 -0.04405 -0.03545 6 1PX -0.12526 -0.00412 -0.00867 0.19526 -0.06110 7 1PY 0.07431 -0.14554 -0.20410 -0.19823 -0.03341 8 1PZ -0.17419 -0.20678 0.11510 0.07000 0.23123 9 3 C 1S 0.10093 -0.23246 -0.08572 0.10747 0.04443 10 1PX 0.05168 0.08938 0.16654 -0.27941 0.06308 11 1PY 0.06428 0.08085 -0.13332 -0.00983 0.10493 12 1PZ -0.11498 0.02402 0.30439 -0.10142 -0.09845 13 4 C 1S -0.13165 0.26406 0.05163 0.01750 -0.01572 14 1PX -0.08446 -0.02735 0.03318 -0.09456 -0.03033 15 1PY -0.11809 0.23910 -0.05009 0.20586 -0.11698 16 1PZ -0.12070 0.03235 0.13457 0.08584 -0.06935 17 5 H 1S -0.16329 -0.15122 -0.03089 0.30463 -0.06780 18 6 H 1S 0.24908 0.16340 -0.11427 -0.09614 -0.14971 19 7 H 1S 0.07828 -0.15364 -0.26117 0.22476 0.04433 20 8 H 1S -0.11778 0.27003 0.00254 0.16176 -0.07678 21 9 C 1S -0.22526 0.01771 0.07862 0.06812 0.04895 22 1PX -0.13381 -0.14575 -0.21853 -0.24772 -0.21050 23 1PY -0.00337 0.05698 0.01883 0.11597 -0.05700 24 1PZ -0.10380 -0.14100 0.00077 -0.09078 0.30746 25 10 C 1S -0.17292 0.09943 0.11972 -0.04823 -0.08940 26 1PX 0.04878 -0.04990 0.21374 -0.11962 0.07817 27 1PY 0.02310 -0.26254 0.23067 0.06996 -0.19010 28 1PZ 0.03387 -0.01378 0.06548 -0.02902 -0.09892 29 11 O 1S 0.17423 -0.16300 -0.20618 0.14625 0.11384 30 1PX 0.05120 -0.06952 0.11042 -0.04818 0.12272 31 1PY -0.00398 -0.13718 0.23628 0.00837 -0.19852 32 1PZ 0.11856 -0.15240 -0.19808 0.15783 0.08800 33 12 O 1S 0.20855 -0.02984 -0.11178 -0.00095 -0.09570 34 1PX -0.11312 -0.09860 -0.13785 -0.19186 -0.16348 35 1PY -0.12732 0.06051 0.16009 0.09243 0.10411 36 1PZ -0.08775 -0.08864 0.02951 -0.07174 0.31070 37 13 O 1S 0.14440 -0.18166 0.09477 0.03149 -0.04769 38 1PX -0.06191 0.15792 -0.02055 -0.09778 0.20059 39 1PY -0.12333 0.18568 -0.27074 0.08895 0.07898 40 1PZ -0.12083 0.24441 -0.16039 -0.06382 0.05278 41 14 O 1S 0.25441 0.10303 0.06232 0.11354 -0.00430 42 1PX 0.30702 0.19684 0.14942 0.19367 -0.08212 43 1PY 0.08018 0.04082 0.02975 0.19437 -0.06455 44 1PZ 0.11574 0.03366 0.14583 0.12415 0.40062 45 15 C 1S -0.12740 -0.03219 -0.01994 0.01056 -0.01628 46 1PX -0.04771 0.00261 -0.00627 0.10077 -0.14929 47 1PY 0.21582 0.13684 0.15316 0.17501 0.06954 48 1PZ -0.02325 -0.01779 0.04896 0.07070 0.25746 49 16 H 1S -0.02710 0.02333 0.03929 0.12371 -0.03855 50 17 H 1S -0.11818 -0.06283 -0.02736 -0.02943 0.14072 51 18 H 1S -0.13377 -0.06286 -0.09906 -0.09492 -0.17540 52 19 C 1S -0.08641 0.03345 -0.04939 0.02897 0.00270 53 1PX -0.01396 0.07123 -0.00850 -0.05275 0.14839 54 1PY 0.08156 -0.07054 0.12264 -0.07046 -0.03749 55 1PZ -0.08294 0.17002 -0.20668 0.00119 0.09208 56 20 H 1S -0.08433 0.10250 -0.15433 0.02919 0.03261 57 21 H 1S -0.02789 -0.05568 0.02374 0.05659 -0.08697 58 22 H 1S -0.05644 0.06038 -0.04378 0.00395 0.09416 16 17 18 19 20 O O O O O Eigenvalues -- -0.62304 -0.60537 -0.59515 -0.58611 -0.54990 1 1 C 1S 0.08537 -0.01688 -0.06651 0.03947 0.03031 2 1PX -0.08008 -0.04520 -0.14481 0.23139 -0.18858 3 1PY 0.12714 0.08898 0.03672 0.13131 0.30306 4 1PZ 0.03609 0.06129 -0.06222 0.01585 0.10735 5 2 C 1S -0.05735 -0.03158 0.09037 0.09095 -0.12585 6 1PX -0.11700 -0.02491 -0.05282 -0.02145 -0.10651 7 1PY 0.01277 -0.07903 0.00253 0.07037 -0.08765 8 1PZ -0.12608 -0.05293 -0.12630 -0.26060 -0.30679 9 3 C 1S 0.01176 -0.01503 -0.13814 0.01288 0.05846 10 1PX -0.00531 0.05282 0.01892 -0.16152 0.00972 11 1PY -0.11062 -0.14887 -0.20558 -0.05581 -0.07001 12 1PZ -0.07675 -0.01455 0.11774 -0.17139 -0.11668 13 4 C 1S -0.05347 0.03443 0.06953 -0.02194 -0.03263 14 1PX 0.19710 0.07145 0.09725 -0.07398 0.31827 15 1PY -0.04574 0.08987 0.17473 0.30327 -0.15112 16 1PZ 0.00022 0.04800 0.09725 -0.00312 -0.02575 17 5 H 1S 0.03648 0.01075 -0.12403 0.17406 0.03093 18 6 H 1S 0.07000 0.02000 0.12944 0.23320 0.15553 19 7 H 1S 0.03836 -0.03305 -0.14262 0.16087 0.07807 20 8 H 1S -0.10516 0.06015 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-0.29734 -0.19599 -0.05244 0.08619 41 14 O 1S -0.09324 0.03351 -0.00750 -0.07093 0.09967 42 1PX 0.26005 -0.04992 -0.15770 -0.07010 -0.17080 43 1PY -0.34269 0.10663 -0.04366 -0.22747 0.27985 44 1PZ -0.04226 -0.15684 0.19144 0.17296 0.06379 45 15 C 1S -0.08177 0.02499 0.00259 -0.02409 0.01616 46 1PX -0.18550 0.11255 -0.14026 -0.28752 0.14872 47 1PY 0.17788 -0.08567 -0.08197 -0.05849 -0.03429 48 1PZ -0.18654 -0.07321 0.19927 0.10941 0.39870 49 16 H 1S -0.11409 0.04064 -0.08209 -0.18715 0.14120 50 17 H 1S -0.15412 -0.02586 0.16712 0.13169 0.21349 51 18 H 1S -0.04238 0.09437 -0.07146 -0.06134 -0.17092 52 19 C 1S 0.03824 0.03987 0.05877 -0.02884 -0.01006 53 1PX -0.03034 0.29738 -0.22552 0.11857 -0.02196 54 1PY -0.10077 -0.20058 -0.25291 0.10702 0.12418 55 1PZ 0.00815 -0.14613 -0.03283 -0.17504 0.04532 56 20 H 1S 0.03461 -0.12227 0.06266 -0.15484 0.02500 57 21 H 1S 0.05929 0.01357 0.22014 -0.02654 -0.05486 58 22 H 1S 0.01703 0.25733 -0.03570 0.04142 -0.05833 21 22 23 24 25 O O O O O 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1S 0.00000 0.00000 0.83878 Gross orbital populations: 1 1 1 C 1S 1.11601 2 1PX 1.01851 3 1PY 0.95052 4 1PZ 0.98401 5 2 C 1S 1.15371 6 1PX 0.98644 7 1PY 0.99630 8 1PZ 1.10454 9 3 C 1S 1.14420 10 1PX 1.03599 11 1PY 0.97709 12 1PZ 1.04570 13 4 C 1S 1.11172 14 1PX 0.98604 15 1PY 1.03986 16 1PZ 1.00403 17 5 H 1S 0.82313 18 6 H 1S 0.80398 19 7 H 1S 0.82023 20 8 H 1S 0.82883 21 9 C 1S 1.09482 22 1PX 0.76581 23 1PY 0.83959 24 1PZ 0.68494 25 10 C 1S 1.08632 26 1PX 0.69204 27 1PY 0.81694 28 1PZ 0.78646 29 11 O 1S 1.85203 30 1PX 1.55334 31 1PY 1.78731 32 1PZ 1.31061 33 12 O 1S 1.85196 34 1PX 1.75495 35 1PY 1.33478 36 1PZ 1.56378 37 13 O 1S 1.85013 38 1PX 1.74777 39 1PY 1.28350 40 1PZ 1.55633 41 14 O 1S 1.84989 42 1PX 1.37380 43 1PY 1.46685 44 1PZ 1.73785 45 15 C 1S 1.10539 46 1PX 0.97471 47 1PY 0.97007 48 1PZ 1.12676 49 16 H 1S 0.84327 50 17 H 1S 0.85014 51 18 H 1S 0.84821 52 19 C 1S 1.10732 53 1PX 1.16122 54 1PY 0.78142 55 1PZ 1.12544 56 20 H 1S 0.84815 57 21 H 1S 0.84650 58 22 H 1S 0.83878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069053 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240998 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.202985 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141639 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823126 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803978 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 0.820229 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828826 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.385160 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.381767 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.503290 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.505473 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.437724 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.428381 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176926 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843266 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850143 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848208 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 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 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.175394 0.000000 0.000000 0.000000 20 H 0.000000 0.848148 0.000000 0.000000 21 H 0.000000 0.000000 0.846505 0.000000 22 H 0.000000 0.000000 0.000000 0.838782 Mulliken charges: 1 1 C -0.069053 2 C -0.240998 3 C -0.202985 4 C -0.141639 5 H 0.176874 6 H 0.196022 7 H 0.179771 8 H 0.171174 9 C 0.614840 10 C 0.618233 11 O -0.503290 12 O -0.505473 13 O -0.437724 14 O -0.428381 15 C -0.176926 16 H 0.156734 17 H 0.149857 18 H 0.151792 19 C -0.175394 20 H 0.151852 21 H 0.153495 22 H 0.161218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107821 2 C -0.044976 3 C -0.023214 4 C 0.029536 9 C 0.614840 10 C 0.618233 11 O -0.503290 12 O -0.505473 13 O -0.437724 14 O -0.428381 15 C 0.281457 19 C 0.291171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8436 Y= 1.4611 Z= -1.2618 Tot= 2.1068 N-N= 4.276087800813D+02 E-N=-7.707206971758D+02 KE=-3.960406615817D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185574 -0.985873 2 O -1.179354 -0.987091 3 O -1.127015 -0.968724 4 O -1.118145 -0.991987 5 O -1.115516 -0.966014 6 O -0.992717 -0.936554 7 O -0.966021 -0.911648 8 O -0.900744 -0.886764 9 O -0.871223 -0.853684 10 O -0.794074 -0.738734 11 O -0.759874 -0.689026 12 O -0.704196 -0.640539 13 O -0.658490 -0.569863 14 O -0.654000 -0.596878 15 O -0.626234 -0.526862 16 O -0.623035 -0.495626 17 O -0.605368 -0.501096 18 O -0.595154 -0.515290 19 O -0.586112 -0.531327 20 O -0.549896 -0.495383 21 O -0.536082 -0.483436 22 O -0.526350 -0.471012 23 O -0.521182 -0.451955 24 O -0.517702 -0.468375 25 O -0.501399 -0.463004 26 O -0.482577 -0.395418 27 O -0.476053 -0.403741 28 O -0.422416 -0.296307 29 O -0.418692 -0.291553 30 O -0.412031 -0.286472 31 O -0.407084 -0.270966 32 O -0.385545 -0.354317 33 O -0.377888 -0.376512 34 V -0.049431 -0.305139 35 V -0.001799 -0.281628 36 V 0.027259 -0.216513 37 V 0.036246 -0.215168 38 V 0.046523 -0.198019 39 V 0.051851 -0.200353 40 V 0.106021 -0.178593 41 V 0.111684 -0.179809 42 V 0.125316 -0.117871 43 V 0.128441 -0.132829 44 V 0.132749 -0.178231 45 V 0.141590 -0.171155 46 V 0.165086 -0.109378 47 V 0.167721 -0.091938 48 V 0.174984 -0.231251 49 V 0.180138 -0.268140 50 V 0.190179 -0.248550 51 V 0.191611 -0.231668 52 V 0.192298 -0.224543 53 V 0.199711 -0.237243 54 V 0.201698 -0.234826 55 V 0.202490 -0.253274 56 V 0.205242 -0.251188 57 V 0.205938 -0.267463 58 V 0.217032 -0.274796 Total kinetic energy from orbitals=-3.960406615817D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RPM6|ZDO|C8H10O4|FD915|09-Mar-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full||Title Card Required||0,1|C,0.436171001,2.078888603 8,0.1071811622|C,0.4838205055,0.9606224238,-0.7717552197|C,-1.56609854 33,1.2947144822,-0.4103535098|C,-0.896899691,2.4585515214,0.0656553356 |H,1.2472383021,2.4388538826,0.7196561002|H,0.207013022,1.0288575363,- 1.8293471537|H,-2.3366826055,1.3839408556,-1.1836321462|H,-1.344944314 2,3.4222874556,0.2306525563|C,1.3454906902,-0.2128670852,-0.476846751| C,-1.6329655941,0.0281686273,0.3583084985|O,-1.3385387322,-0.205805059 8,1.507286181|O,1.1172656773,-1.3827053612,-0.6795496397|O,-2.17926516 45,-0.9292803371,-0.4725232867|O,2.5357298208,0.2135695218,0.071198537 |C,3.4850207032,-0.8202700186,0.4501192443|H,4.3980382362,-0.247209076 ,0.6418536947|H,3.1169183249,-1.3199816073,1.3518824782|H,3.6128243766 ,-1.537299404,-0.3675620158|C,-2.1475389312,-2.2993447468,0.0147765034 |H,-2.4701121384,-2.3433948416,1.0599381694|H,-2.8447405346,-2.8105813 03,-0.6555530901|H,-1.1199024107,-2.6693350697,-0.0996326482||Version= EM64W-G09RevD.01|State=1-A|HF=-0.1513421|RMSD=3.940e-009|RMSF=3.260e-0 06|Dipole=0.3099461,0.5820678,-0.502188|PG=C01 [X(C8H10O4)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 15:36:13 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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.436171001,2.0788886038,0.1071811622 C,0,0.4838205055,0.9606224238,-0.7717552197 C,0,-1.5660985433,1.2947144822,-0.4103535098 C,0,-0.896899691,2.4585515214,0.0656553356 H,0,1.2472383021,2.4388538826,0.7196561002 H,0,0.207013022,1.0288575363,-1.8293471537 H,0,-2.3366826055,1.3839408556,-1.1836321462 H,0,-1.3449443142,3.4222874556,0.2306525563 C,0,1.3454906902,-0.2128670852,-0.476846751 C,0,-1.6329655941,0.0281686273,0.3583084985 O,0,-1.3385387322,-0.2058050598,1.507286181 O,0,1.1172656773,-1.3827053612,-0.6795496397 O,0,-2.1792651645,-0.9292803371,-0.4725232867 O,0,2.5357298208,0.2135695218,0.071198537 C,0,3.4850207032,-0.8202700186,0.4501192443 H,0,4.3980382362,-0.247209076,0.6418536947 H,0,3.1169183249,-1.3199816073,1.3518824782 H,0,3.6128243766,-1.537299404,-0.3675620158 C,0,-2.1475389312,-2.2993447468,0.0147765034 H,0,-2.4701121384,-2.3433948416,1.0599381694 H,0,-2.8447405346,-2.810581303,-0.6555530901 H,0,-1.1199024107,-2.6693350697,-0.0996326482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4231 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3867 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4244 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4831 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0755 calculate D2E/DX2 analytically ! ! R10 R(9,12) 1.209 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.378 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.209 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3804 calculate D2E/DX2 analytically ! ! R14 R(13,19) 1.4545 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.4538 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.095 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.094 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 103.2281 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 126.0137 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 130.4473 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 122.6092 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.1692 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 112.7988 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.9927 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 123.0769 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 113.8134 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.7651 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 129.8819 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 125.9937 calculate D2E/DX2 analytically ! ! A13 A(2,9,12) 128.4341 calculate D2E/DX2 analytically ! ! A14 A(2,9,14) 109.6046 calculate D2E/DX2 analytically ! ! A15 A(12,9,14) 121.9492 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 130.3069 calculate D2E/DX2 analytically ! ! A17 A(3,10,13) 107.3521 calculate D2E/DX2 analytically ! ! A18 A(11,10,13) 122.2878 calculate D2E/DX2 analytically ! ! A19 A(10,13,19) 116.2999 calculate D2E/DX2 analytically ! ! A20 A(9,14,15) 116.5894 calculate D2E/DX2 analytically ! ! A21 A(14,15,16) 102.5886 calculate D2E/DX2 analytically ! ! A22 A(14,15,17) 108.6478 calculate D2E/DX2 analytically ! ! A23 A(14,15,18) 110.3183 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 112.0287 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.0965 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 110.8212 calculate D2E/DX2 analytically ! ! A27 A(13,19,20) 110.5698 calculate D2E/DX2 analytically ! ! A28 A(13,19,21) 102.7679 calculate D2E/DX2 analytically ! ! A29 A(13,19,22) 107.6295 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.2357 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.2014 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.0295 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 59.8209 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -142.5713 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -126.0425 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 31.5654 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 20.2368 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -153.0817 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -153.5295 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 33.1519 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,12) 143.0765 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,14) -38.1885 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,12) -57.2941 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,14) 121.441 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -135.5796 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 38.0849 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) 65.6277 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) -120.7078 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 11.1551 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,13) -171.5073 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,11) -148.8183 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,13) 28.5194 calculate D2E/DX2 analytically ! ! D21 D(2,9,14,15) 178.539 calculate D2E/DX2 analytically ! ! D22 D(12,9,14,15) -2.6287 calculate D2E/DX2 analytically ! ! D23 D(3,10,13,19) 170.9177 calculate D2E/DX2 analytically ! ! D24 D(11,10,13,19) -11.4838 calculate D2E/DX2 analytically ! ! D25 D(10,13,19,20) 45.7387 calculate D2E/DX2 analytically ! ! D26 D(10,13,19,21) 165.7039 calculate D2E/DX2 analytically ! ! D27 D(10,13,19,22) -75.9004 calculate D2E/DX2 analytically ! ! D28 D(9,14,15,16) 168.215 calculate D2E/DX2 analytically ! ! D29 D(9,14,15,17) -73.0366 calculate D2E/DX2 analytically ! ! D30 D(9,14,15,18) 48.6313 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436171 2.078889 0.107181 2 6 0 0.483821 0.960622 -0.771755 3 6 0 -1.566099 1.294714 -0.410354 4 6 0 -0.896900 2.458552 0.065655 5 1 0 1.247238 2.438854 0.719656 6 1 0 0.207013 1.028858 -1.829347 7 1 0 -2.336683 1.383941 -1.183632 8 1 0 -1.344944 3.422287 0.230653 9 6 0 1.345491 -0.212867 -0.476847 10 6 0 -1.632966 0.028169 0.358308 11 8 0 -1.338539 -0.205805 1.507286 12 8 0 1.117266 -1.382705 -0.679550 13 8 0 -2.179265 -0.929280 -0.472523 14 8 0 2.535730 0.213570 0.071199 15 6 0 3.485021 -0.820270 0.450119 16 1 0 4.398038 -0.247209 0.641854 17 1 0 3.116918 -1.319982 1.351882 18 1 0 3.612824 -1.537299 -0.367562 19 6 0 -2.147539 -2.299345 0.014777 20 1 0 -2.470112 -2.343395 1.059938 21 1 0 -2.844741 -2.810581 -0.655553 22 1 0 -1.119902 -2.669335 -0.099633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423137 0.000000 3 C 2.211754 2.108174 0.000000 4 C 1.386703 2.202598 1.424404 0.000000 5 H 1.078207 2.234342 3.240500 2.241748 0.000000 6 H 2.214773 1.095344 2.286514 2.617954 3.093150 7 H 3.136538 2.881680 1.095318 2.188260 4.192832 8 H 2.234354 3.226298 2.233017 1.075525 2.815258 9 C 2.533791 1.485437 3.279417 3.529745 2.910824 10 C 2.924012 2.574354 1.483055 2.556208 3.773268 11 O 3.213987 3.142543 2.445544 3.061395 3.781643 12 O 3.614619 2.429185 3.800196 4.400846 4.071730 13 O 4.028107 3.279222 2.307811 3.662172 4.950409 14 O 2.808711 2.340724 4.269164 4.101575 2.651905 15 C 4.221162 3.697534 5.543228 5.486320 3.962601 16 H 4.625256 4.333388 6.249448 5.974070 4.141078 17 H 4.504221 4.079730 5.645596 5.660603 4.245499 18 H 4.836664 4.024134 5.902828 6.040870 4.752666 19 C 5.084587 4.262637 3.665525 4.919783 5.871277 20 H 5.376878 4.795555 4.026765 5.149979 6.066662 21 H 5.937429 5.031381 4.306797 5.663743 6.796474 22 H 5.000976 4.024956 4.001166 5.135394 5.689304 6 7 8 9 10 6 H 0.000000 7 H 2.648286 0.000000 8 H 3.518619 2.671816 0.000000 9 C 2.160386 4.075260 4.577482 0.000000 10 C 3.028653 2.170465 3.408709 3.102706 0.000000 11 O 3.878949 3.280949 3.846153 3.337791 1.208958 12 O 2.822451 4.454008 5.475299 1.209006 3.260596 13 O 3.371884 2.425170 4.486278 3.596828 1.380374 14 O 3.114433 5.165731 5.037949 1.377995 4.182682 15 C 4.400065 6.435831 6.432420 2.409521 5.188647 16 H 5.029898 7.165857 6.827601 3.251264 6.043942 17 H 4.909666 6.594073 6.607155 2.776312 5.036477 18 H 4.507941 6.678042 7.038099 2.628092 5.522308 19 C 4.474554 3.877957 5.781681 4.098334 2.408344 20 H 5.185273 4.352521 5.932690 4.632460 2.611017 21 H 5.043043 4.258052 6.471739 4.933365 3.248817 22 H 4.292930 4.368599 6.104719 3.500670 2.783787 11 12 13 14 15 11 O 0.000000 12 O 3.492609 0.000000 13 O 2.269335 3.334002 0.000000 14 O 4.153093 2.263572 4.881897 0.000000 15 C 4.976133 2.683048 5.739973 1.453808 0.000000 16 H 5.801638 3.714691 6.705817 2.001539 1.094880 17 H 4.595284 2.851186 5.615217 2.080796 1.094709 18 H 5.459298 2.519732 5.824861 2.101948 1.095019 19 C 2.695362 3.461396 1.454491 5.315160 5.839770 20 H 2.459648 4.100978 2.105410 5.707375 6.177005 21 H 3.705587 4.211520 2.003909 6.214750 6.726792 22 H 2.949402 2.645116 2.071011 4.658752 4.992653 16 17 18 19 20 16 H 0.000000 17 H 1.815558 0.000000 18 H 1.816539 1.802676 0.000000 19 C 6.888328 5.519195 5.823116 0.000000 20 H 7.193072 5.687488 6.299973 1.094695 0.000000 21 H 7.791790 6.464755 6.588196 1.093981 1.817008 22 H 6.071587 4.677425 4.873602 1.098189 1.809394 21 22 21 H 0.000000 22 H 1.817709 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.501145 2.063485 0.133030 2 6 0 0.513355 0.951150 -0.754595 3 6 0 -1.525117 1.353425 -0.397942 4 6 0 -0.817771 2.489549 0.089719 5 1 0 1.321838 2.390250 0.751270 6 1 0 0.243189 1.037234 -1.812602 7 1 0 -2.289133 1.475419 -1.173260 8 1 0 -1.232726 3.466950 0.260760 9 6 0 1.332618 -0.253841 -0.465925 10 6 0 -1.638893 0.083992 0.360376 11 8 0 -1.357227 -0.169052 1.508510 12 8 0 1.064708 -1.413422 -0.678749 13 8 0 -2.214874 -0.847368 -0.480010 14 8 0 2.534808 0.126683 0.089783 15 6 0 3.446160 -0.942448 0.463889 16 1 0 4.377770 -0.402973 0.663466 17 1 0 3.057436 -1.436109 1.360315 18 1 0 3.552166 -1.657066 -0.359004 19 6 0 -2.232619 -2.221478 -0.003512 20 1 0 -2.560580 -2.262470 1.040096 21 1 0 -2.944542 -2.702922 -0.680397 22 1 0 -1.218010 -2.626043 -0.117154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913058 0.7583749 0.5537482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6087800813 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_transitionstate_attempt3.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=912245. 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) = -0.151342105487 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.27D-01 Max=3.83D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.98D-02 Max=3.77D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.21D-02 Max=1.68D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.31D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.82D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.39D-05 Max=9.80D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.46D-05 Max=1.31D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 66 RMS=3.07D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=6.68D-07 Max=8.20D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 7 RMS=1.30D-07 Max=9.28D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=1.95D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 86.65 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. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18557 -1.17935 -1.12702 -1.11814 -1.11552 Alpha occ. eigenvalues -- -0.99272 -0.96602 -0.90074 -0.87122 -0.79407 Alpha occ. eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 Alpha occ. eigenvalues -- -0.62304 -0.60537 -0.59515 -0.58611 -0.54990 Alpha occ. eigenvalues -- -0.53608 -0.52635 -0.52118 -0.51770 -0.50140 Alpha occ. eigenvalues -- -0.48258 -0.47605 -0.42242 -0.41869 -0.41203 Alpha occ. eigenvalues -- -0.40708 -0.38555 -0.37789 Alpha virt. eigenvalues -- -0.04943 -0.00180 0.02726 0.03625 0.04652 Alpha virt. eigenvalues -- 0.05185 0.10602 0.11168 0.12532 0.12844 Alpha virt. eigenvalues -- 0.13275 0.14159 0.16509 0.16772 0.17498 Alpha virt. eigenvalues -- 0.18014 0.19018 0.19161 0.19230 0.19971 Alpha virt. eigenvalues -- 0.20170 0.20249 0.20524 0.20594 0.21703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.17935 -1.12702 -1.11814 -1.11552 1 1 C 1S 0.04877 0.08449 0.25587 -0.28589 0.23033 2 1PX -0.01146 -0.03952 -0.05976 0.10543 -0.07588 3 1PY -0.02829 -0.01521 -0.04759 0.03527 -0.03508 4 1PZ -0.01092 -0.01149 -0.04539 0.04917 -0.04643 5 2 C 1S 0.12860 0.04668 0.22196 -0.23312 0.20879 6 1PX 0.02707 -0.04153 0.01133 0.05721 -0.04224 7 1PY -0.07459 0.04668 0.06548 -0.06884 0.05358 8 1PZ 0.01869 0.02207 0.06480 -0.04244 0.03481 9 3 C 1S 0.06907 0.14667 0.16388 -0.22201 0.24168 10 1PX 0.01650 0.02143 0.06820 -0.09720 0.04585 11 1PY -0.02659 -0.05343 0.04833 -0.07551 -0.00243 12 1PZ 0.02569 0.06723 0.02340 -0.03661 -0.00021 13 4 C 1S 0.04030 0.09610 0.22191 -0.30066 0.22660 14 1PX 0.00482 0.00840 0.05055 -0.05392 0.04234 15 1PY -0.02715 -0.05133 -0.07495 0.09840 -0.07903 16 1PZ -0.00338 -0.00418 -0.02497 0.03303 -0.03439 17 5 H 1S 0.01414 0.02041 0.08007 -0.07580 0.06246 18 6 H 1S 0.04878 0.01784 0.07415 -0.09659 0.08878 19 7 H 1S 0.01835 0.03844 0.04665 -0.05921 0.09542 20 8 H 1S 0.00803 0.02320 0.06120 -0.08571 0.06312 21 9 C 1S 0.47168 -0.16443 0.10955 -0.01808 0.03291 22 1PX -0.01073 -0.01826 0.19625 0.17281 -0.07360 23 1PY -0.24802 0.12318 0.23841 0.03498 0.03542 24 1PZ -0.02364 0.01111 0.11214 0.07255 -0.02420 25 10 C 1S 0.19050 0.46802 -0.01541 0.04077 0.09018 26 1PX 0.02560 0.04515 0.03587 -0.09338 -0.10352 27 1PY -0.03111 -0.08446 0.09811 -0.18045 -0.04075 28 1PZ 0.07637 0.22104 -0.01217 -0.06492 -0.33201 29 11 O 1S 0.22198 0.58953 -0.04562 -0.03003 -0.39831 30 1PX -0.02560 -0.07445 0.01627 -0.02455 0.01602 31 1PY 0.02197 0.05650 0.02289 -0.05220 -0.04599 32 1PZ -0.11687 -0.29668 0.01859 -0.00642 0.07940 33 12 O 1S 0.60151 -0.24982 -0.32254 -0.13587 0.00858 34 1PX 0.08057 -0.04008 0.02162 0.02946 -0.02006 35 1PY 0.29901 -0.11463 -0.07230 -0.05418 0.01584 36 1PZ 0.06030 -0.02294 0.00496 0.00811 -0.00500 37 13 O 1S 0.08644 0.21145 -0.17713 0.47019 0.58356 38 1PX 0.02727 0.06048 -0.01450 0.03746 0.06381 39 1PY 0.01484 0.03175 0.02787 -0.04908 0.01932 40 1PZ 0.05002 0.12754 -0.04899 0.11240 0.10225 41 14 O 1S 0.23250 -0.10296 0.62297 0.42014 -0.13965 42 1PX -0.08889 0.02605 -0.07355 0.00701 -0.01966 43 1PY -0.11370 0.05362 -0.10968 -0.10767 0.04820 44 1PZ -0.04541 0.01666 -0.03310 -0.00359 -0.00453 45 15 C 1S 0.09095 -0.04611 0.17878 0.16615 -0.07072 46 1PX -0.06148 0.02735 -0.09445 -0.07036 0.02606 47 1PY 0.02195 -0.01167 0.08940 0.06946 -0.02578 48 1PZ -0.02794 0.01282 -0.03872 -0.02998 0.01147 49 16 H 1S 0.02145 -0.01213 0.06062 0.05930 -0.02574 50 17 H 1S 0.03916 -0.01900 0.06409 0.06028 -0.02597 51 18 H 1S 0.04726 -0.02281 0.06343 0.06105 -0.02680 52 19 C 1S 0.03247 0.08119 -0.07745 0.17936 0.15725 53 1PX 0.00680 0.01381 -0.00426 0.00652 0.00870 54 1PY 0.02492 0.06293 -0.04541 0.11332 0.11944 55 1PZ 0.00393 0.01063 0.00791 -0.02326 -0.03251 56 20 H 1S 0.01755 0.04469 -0.03095 0.06903 0.05287 57 21 H 1S 0.00733 0.01866 -0.02633 0.06182 0.05360 58 22 H 1S 0.01569 0.03323 -0.03055 0.06386 0.05668 6 7 8 9 10 O O O O O Eigenvalues -- -0.99272 -0.96602 -0.90074 -0.87122 -0.79407 1 1 C 1S -0.11504 0.21598 0.15857 -0.29814 0.29275 2 1PX -0.10064 -0.08543 0.10891 0.04510 0.13027 3 1PY 0.08730 0.06139 -0.10598 -0.12532 -0.04611 4 1PZ 0.04138 0.00323 -0.06257 -0.06041 0.01592 5 2 C 1S -0.31115 -0.05305 0.34463 0.18361 0.02541 6 1PX -0.14264 -0.05192 0.05529 -0.00057 -0.04779 7 1PY 0.06528 0.13068 0.00181 -0.15928 0.19318 8 1PZ -0.03358 0.02576 0.00395 -0.08124 0.09734 9 3 C 1S 0.30971 -0.13371 -0.25985 0.29602 -0.10989 10 1PX -0.04118 0.09588 0.03554 -0.06020 -0.00289 11 1PY -0.02230 0.18377 -0.09763 -0.10892 -0.27523 12 1PZ 0.04426 -0.00359 -0.04416 -0.00644 0.04086 13 4 C 1S 0.15849 0.23249 -0.23265 -0.19522 -0.28006 14 1PX -0.08568 0.09429 0.13145 -0.18223 0.22308 15 1PY -0.04564 0.01637 0.01608 -0.09835 -0.06255 16 1PZ -0.01716 0.00239 0.01450 -0.05516 0.04935 17 5 H 1S -0.06562 0.07512 0.07818 -0.15678 0.18840 18 6 H 1S -0.09930 -0.02561 0.14468 0.12079 -0.02440 19 7 H 1S 0.13512 -0.08179 -0.11799 0.14969 -0.08547 20 8 H 1S 0.06696 0.09497 -0.12432 -0.10472 -0.20733 21 9 C 1S -0.28868 -0.16517 0.06783 0.13132 -0.22812 22 1PX 0.01743 -0.02202 -0.16150 -0.09405 -0.01293 23 1PY -0.22827 -0.11648 0.09917 0.10995 -0.07681 24 1PZ -0.00204 -0.00940 -0.06814 -0.04736 0.02673 25 10 C 1S 0.19595 -0.26828 -0.01940 0.13762 0.24053 26 1PX -0.03460 0.05367 -0.00723 0.04969 -0.00024 27 1PY 0.10924 -0.05454 -0.11144 0.18145 0.02320 28 1PZ -0.12356 0.16725 -0.00653 -0.05813 -0.08831 29 11 O 1S -0.10532 0.11599 0.03260 -0.12269 -0.20996 30 1PX -0.00942 0.01646 0.00269 0.00708 -0.02601 31 1PY 0.03847 -0.03083 -0.03047 0.05156 0.01723 32 1PZ -0.03266 0.06059 -0.00239 -0.04306 -0.13405 33 12 O 1S 0.15243 0.10655 -0.08775 -0.13979 0.22069 34 1PX 0.01764 -0.00165 -0.03623 -0.03057 -0.04325 35 1PY -0.06880 -0.04525 0.03565 0.05845 -0.13900 36 1PZ 0.00329 0.00168 -0.01772 -0.01211 -0.00661 37 13 O 1S -0.01876 -0.01553 0.09677 -0.25630 -0.22851 38 1PX 0.03736 -0.07590 0.02872 0.00487 0.09169 39 1PY 0.19743 -0.35168 0.10516 -0.08441 0.13327 40 1PZ 0.00202 -0.01476 0.00478 0.00871 0.10585 41 14 O 1S 0.01141 -0.04684 -0.23545 -0.11892 0.16591 42 1PX 0.27406 0.18304 0.13758 0.00888 0.14251 43 1PY -0.13724 -0.07934 -0.06540 -0.02772 0.05390 44 1PZ 0.11658 0.08216 0.06257 -0.00327 0.08735 45 15 C 1S 0.36636 0.27208 0.44284 0.18318 -0.11328 46 1PX -0.00828 0.01023 0.07950 0.04347 -0.04254 47 1PY 0.04235 0.01503 -0.05739 -0.04452 0.11223 48 1PZ -0.00344 0.00524 0.03445 0.01686 -0.00904 49 16 H 1S 0.16834 0.12976 0.22580 0.09406 -0.04425 50 17 H 1S 0.15204 0.11765 0.21343 0.09317 -0.07681 51 18 H 1S 0.14968 0.11472 0.20874 0.09302 -0.09127 52 19 C 1S -0.21230 0.43400 -0.23696 0.38154 0.16651 53 1PX 0.00646 -0.01525 0.01013 -0.00491 0.02525 54 1PY -0.02358 0.01724 0.04070 -0.11865 -0.12997 55 1PZ 0.01889 -0.03304 -0.00011 0.02724 0.08571 56 20 H 1S -0.08608 0.17921 -0.10845 0.18834 0.12007 57 21 H 1S -0.09648 0.20467 -0.12070 0.19643 0.07289 58 22 H 1S -0.08530 0.18197 -0.10817 0.19036 0.11402 11 12 13 14 15 O O O O O Eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 1 1 C 1S -0.15408 -0.16293 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Eigenvalues -- -0.53608 -0.52635 -0.52118 -0.51770 -0.50140 1 1 C 1S 0.00606 -0.00878 -0.00528 -0.02069 0.01479 2 1PX -0.04876 -0.11049 0.18340 0.16841 -0.25970 3 1PY -0.05521 0.12467 -0.09559 -0.08358 -0.13734 4 1PZ -0.23169 0.06850 0.00067 -0.07850 -0.24350 5 2 C 1S -0.01192 0.00227 -0.00724 0.05816 0.02383 6 1PX -0.02312 -0.11589 0.02556 -0.04408 0.08820 7 1PY 0.21954 -0.12947 0.05976 0.20182 0.06356 8 1PZ 0.05572 -0.05422 0.07153 -0.07459 0.33144 9 3 C 1S -0.06130 0.02588 0.00931 -0.00637 -0.02676 10 1PX -0.08274 -0.03513 0.11215 0.02878 -0.22925 11 1PY 0.03446 -0.15890 0.09216 -0.15960 -0.26099 12 1PZ -0.21036 -0.18775 0.02630 0.17792 -0.18808 13 4 C 1S -0.01015 -0.01202 0.00347 -0.00757 -0.00152 14 1PX 0.05454 0.18035 -0.20857 -0.17153 0.23780 15 1PY 0.13608 0.11600 -0.00145 0.17979 0.27612 16 1PZ -0.12059 0.02244 -0.05260 0.05664 0.04368 17 5 H 1S -0.12846 -0.00886 0.08005 0.03391 -0.28599 18 6 H 1S -0.02436 0.05860 -0.05170 0.10236 -0.23780 19 7 H 1S 0.12047 0.11691 -0.05684 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Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069053 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240998 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.202985 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141639 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823126 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803978 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 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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 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.175394 0.000000 0.000000 0.000000 20 H 0.000000 0.848148 0.000000 0.000000 21 H 0.000000 0.000000 0.846505 0.000000 22 H 0.000000 0.000000 0.000000 0.838782 Mulliken charges: 1 1 C -0.069053 2 C -0.240998 3 C -0.202985 4 C -0.141639 5 H 0.176874 6 H 0.196022 7 H 0.179771 8 H 0.171174 9 C 0.614840 10 C 0.618233 11 O -0.503290 12 O -0.505473 13 O -0.437724 14 O -0.428381 15 C -0.176926 16 H 0.156734 17 H 0.149857 18 H 0.151792 19 C -0.175394 20 H 0.151852 21 H 0.153495 22 H 0.161218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107821 2 C -0.044976 3 C -0.023214 4 C 0.029536 9 C 0.614840 10 C 0.618233 11 O -0.503290 12 O -0.505473 13 O -0.437724 14 O -0.428381 15 C 0.281457 19 C 0.291171 APT charges: 1 1 C -0.162335 2 C -0.375025 3 C -0.296616 4 C -0.258900 5 H 0.203426 6 H 0.154405 7 H 0.210580 8 H 0.214942 9 C 1.449802 10 C 1.364985 11 O -0.751581 12 O -0.786681 13 O -0.795796 14 O -0.844915 15 C -0.097858 16 H 0.153948 17 H 0.134262 18 H 0.152278 19 C -0.123642 20 H 0.149620 21 H 0.156822 22 H 0.148293 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041091 2 C -0.220620 3 C -0.086036 4 C -0.043958 9 C 1.449802 10 C 1.364985 11 O -0.751581 12 O -0.786681 13 O -0.795796 14 O -0.844915 15 C 0.342630 19 C 0.331092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8436 Y= 1.4611 Z= -1.2618 Tot= 2.1068 N-N= 4.276087800813D+02 E-N=-7.707206971732D+02 KE=-3.960406615839D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185574 -0.985873 2 O -1.179354 -0.987091 3 O -1.127015 -0.968724 4 O -1.118145 -0.991987 5 O -1.115516 -0.966014 6 O -0.992717 -0.936554 7 O -0.966021 -0.911648 8 O -0.900744 -0.886764 9 O -0.871223 -0.853684 10 O -0.794074 -0.738734 11 O -0.759874 -0.689026 12 O -0.704196 -0.640539 13 O -0.658490 -0.569863 14 O -0.654000 -0.596878 15 O -0.626234 -0.526862 16 O -0.623035 -0.495626 17 O -0.605368 -0.501096 18 O -0.595154 -0.515290 19 O -0.586112 -0.531327 20 O -0.549896 -0.495383 21 O -0.536082 -0.483436 22 O -0.526350 -0.471012 23 O -0.521182 -0.451955 24 O -0.517702 -0.468375 25 O -0.501399 -0.463004 26 O -0.482577 -0.395418 27 O -0.476053 -0.403741 28 O -0.422416 -0.296307 29 O -0.418692 -0.291553 30 O -0.412031 -0.286472 31 O -0.407084 -0.270966 32 O -0.385545 -0.354317 33 O -0.377888 -0.376512 34 V -0.049431 -0.305139 35 V -0.001799 -0.281628 36 V 0.027259 -0.216513 37 V 0.036246 -0.215168 38 V 0.046523 -0.198019 39 V 0.051851 -0.200353 40 V 0.106021 -0.178593 41 V 0.111684 -0.179809 42 V 0.125316 -0.117871 43 V 0.128441 -0.132829 44 V 0.132749 -0.178231 45 V 0.141590 -0.171155 46 V 0.165086 -0.109378 47 V 0.167721 -0.091938 48 V 0.174984 -0.231251 49 V 0.180138 -0.268140 50 V 0.190179 -0.248550 51 V 0.191611 -0.231668 52 V 0.192298 -0.224543 53 V 0.199711 -0.237243 54 V 0.201698 -0.234826 55 V 0.202490 -0.253274 56 V 0.205242 -0.251188 57 V 0.205938 -0.267463 58 V 0.217032 -0.274796 Total kinetic energy from orbitals=-3.960406615839D+01 Exact polarizability: 106.028 -0.244 95.310 9.524 9.863 58.627 Approx polarizability: 74.654 1.679 72.782 13.548 10.554 48.713 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 --- -681.3012 -1.0464 -0.9749 -0.2518 0.2795 0.4045 Low frequencies --- 0.8360 28.0332 39.2955 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 134.4114800 23.3668376 98.0776973 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 -- -681.3012 28.0332 39.2955 Red. masses -- 3.0106 5.3121 3.7554 Frc consts -- 0.8233 0.0025 0.0034 IR Inten -- 20.4107 4.0926 1.5591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.01 -0.01 -0.02 0.08 0.00 -0.02 0.04 2 6 -0.20 -0.02 -0.01 0.00 -0.02 0.08 0.05 0.00 0.02 3 6 0.26 -0.14 -0.12 0.00 0.02 -0.02 0.03 -0.05 -0.03 4 6 0.07 0.04 0.10 0.00 0.00 0.02 -0.01 -0.04 0.00 5 1 0.12 0.18 -0.22 -0.03 -0.04 0.11 -0.03 -0.02 0.08 6 1 0.40 0.23 -0.15 0.05 -0.02 0.06 0.07 0.01 0.02 7 1 0.46 -0.17 -0.33 0.04 0.04 -0.05 0.06 -0.05 -0.06 8 1 -0.12 -0.10 0.34 0.01 0.01 0.00 -0.03 -0.05 0.00 9 6 -0.07 0.00 0.02 -0.01 -0.03 0.11 0.08 0.02 0.02 10 6 -0.02 -0.01 0.03 -0.07 0.02 -0.02 -0.01 -0.05 -0.04 11 8 -0.01 -0.01 0.02 -0.18 0.04 0.01 0.04 -0.08 -0.06 12 8 0.00 -0.01 0.00 -0.10 -0.05 0.33 0.11 0.01 0.02 13 8 -0.01 0.00 0.01 0.04 0.01 -0.08 -0.14 0.00 -0.01 14 8 -0.04 0.01 -0.01 0.11 0.00 -0.17 0.08 0.06 -0.01 15 6 -0.02 0.01 -0.01 0.14 0.02 -0.20 0.13 0.10 -0.02 16 1 -0.03 0.02 -0.01 0.22 0.01 -0.54 0.16 0.11 -0.20 17 1 -0.01 0.01 -0.01 0.34 0.22 -0.01 0.24 0.20 0.09 18 1 -0.01 0.01 -0.01 -0.10 -0.14 -0.09 0.02 0.00 0.05 19 6 0.00 0.00 0.00 0.07 0.00 -0.10 -0.35 0.03 0.05 20 1 0.00 -0.01 0.00 -0.06 -0.03 -0.14 -0.41 0.12 0.04 21 1 0.00 -0.01 0.00 0.19 -0.04 -0.19 -0.39 0.10 0.04 22 1 0.00 0.00 0.00 0.12 0.07 0.03 -0.41 -0.13 0.13 4 5 6 A A A Frequencies -- 39.9529 83.1156 96.5019 Red. masses -- 1.1005 8.4225 1.0806 Frc consts -- 0.0010 0.0343 0.0059 IR Inten -- 0.1824 0.2925 0.2725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.06 -0.08 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.01 -0.02 0.03 -0.05 -0.01 -0.02 0.00 3 6 0.00 0.00 -0.01 -0.02 0.00 0.04 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 5 1 -0.01 0.00 0.01 0.03 0.10 -0.14 0.01 -0.01 -0.01 6 1 0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.01 -0.03 0.00 7 1 0.01 -0.01 -0.02 -0.08 0.00 0.11 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 -0.03 0.01 0.02 0.02 0.00 -0.01 9 6 0.01 0.00 0.02 -0.07 0.02 0.06 0.00 -0.01 0.01 10 6 -0.01 0.00 0.00 0.11 -0.05 -0.02 -0.01 0.01 0.01 11 8 -0.02 0.01 0.00 0.44 -0.19 -0.13 -0.03 0.01 0.01 12 8 0.00 -0.01 0.04 -0.19 0.01 0.30 0.02 -0.02 0.01 13 8 -0.01 0.00 0.00 -0.17 0.07 0.03 -0.02 0.01 0.00 14 8 0.02 0.01 -0.01 0.01 0.03 -0.12 0.00 0.01 0.00 15 6 0.03 0.00 -0.05 -0.11 0.01 0.12 0.02 0.02 0.00 16 1 -0.13 0.08 0.49 -0.13 -0.01 0.27 0.01 0.04 -0.01 17 1 -0.21 -0.41 -0.37 -0.29 0.07 0.08 0.04 0.02 0.00 18 1 0.43 0.34 -0.28 0.01 -0.03 0.18 0.03 0.03 0.00 19 6 -0.02 0.00 0.01 0.02 0.00 -0.16 0.01 0.00 -0.04 20 1 -0.04 0.02 0.00 0.13 -0.18 -0.14 0.55 -0.01 0.14 21 1 -0.02 0.00 0.00 0.00 0.03 -0.16 -0.42 0.12 0.32 22 1 -0.03 -0.01 0.03 0.05 0.12 -0.31 -0.10 -0.12 -0.59 7 8 9 A A A Frequencies -- 100.2880 132.8697 161.2583 Red. masses -- 3.6603 4.1299 4.0952 Frc consts -- 0.0217 0.0430 0.0627 IR Inten -- 0.8270 7.8228 5.3779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.14 0.03 0.01 0.01 0.02 0.15 -0.18 2 6 0.07 0.11 0.08 0.05 0.08 -0.06 -0.01 0.03 -0.02 3 6 0.00 -0.03 -0.13 0.02 -0.02 0.04 -0.01 -0.02 0.09 4 6 -0.12 0.01 -0.05 0.01 -0.03 0.08 -0.02 0.05 -0.08 5 1 -0.22 0.07 0.29 0.03 0.00 0.02 0.07 0.29 -0.32 6 1 0.19 0.18 0.05 0.00 0.13 -0.05 -0.11 -0.13 -0.01 7 1 0.07 -0.10 -0.20 -0.01 0.01 0.07 -0.09 -0.08 0.16 8 1 -0.19 -0.01 -0.11 -0.02 -0.05 0.14 -0.06 0.04 -0.14 9 6 0.02 0.08 0.06 0.04 0.07 -0.10 -0.02 0.05 0.07 10 6 0.03 -0.01 -0.09 0.03 -0.05 0.00 0.08 -0.05 0.07 11 8 0.09 0.06 -0.08 -0.11 -0.02 0.04 -0.01 -0.10 0.08 12 8 -0.07 0.11 0.00 -0.06 0.07 0.03 -0.04 0.05 0.07 13 8 0.00 -0.07 0.00 0.16 -0.07 -0.06 0.21 -0.02 -0.05 14 8 0.06 -0.06 0.05 0.12 0.03 -0.24 -0.04 0.00 0.16 15 6 -0.02 -0.19 -0.09 -0.13 -0.04 0.16 -0.01 -0.08 -0.12 16 1 0.06 -0.31 -0.14 -0.12 -0.13 0.36 0.05 -0.13 -0.23 17 1 0.00 -0.20 -0.09 -0.45 0.12 0.12 0.13 -0.16 -0.11 18 1 -0.17 -0.15 -0.15 0.00 -0.15 0.28 -0.18 0.00 -0.22 19 6 0.03 -0.03 0.12 -0.10 -0.03 0.07 -0.14 -0.02 -0.07 20 1 0.24 0.06 0.19 0.00 0.12 0.10 -0.16 0.05 -0.07 21 1 -0.13 -0.06 0.31 -0.26 0.06 0.18 -0.25 0.17 -0.08 22 1 -0.01 -0.07 -0.05 -0.19 -0.24 0.01 -0.24 -0.27 -0.06 10 11 12 A A A Frequencies -- 175.2697 240.0540 271.2276 Red. masses -- 5.0031 4.1685 5.3718 Frc consts -- 0.0906 0.1415 0.2328 IR Inten -- 2.1238 6.2929 21.2848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.12 -0.12 -0.04 0.12 -0.10 -0.05 -0.02 2 6 -0.06 -0.03 0.01 -0.04 -0.04 0.12 -0.18 -0.12 0.03 3 6 -0.02 0.09 -0.03 -0.01 -0.06 -0.07 -0.09 0.06 0.00 4 6 0.03 0.00 0.10 -0.11 0.02 -0.13 -0.06 0.02 0.08 5 1 0.00 -0.27 0.20 -0.22 -0.06 0.25 -0.02 -0.05 -0.13 6 1 0.02 0.07 0.00 0.07 0.03 0.08 -0.17 -0.16 0.02 7 1 -0.03 0.15 0.01 0.04 -0.24 -0.14 -0.06 0.08 -0.02 8 1 0.10 0.01 0.19 -0.12 0.04 -0.32 -0.04 0.01 0.22 9 6 -0.13 -0.09 0.00 -0.02 -0.06 0.00 0.02 0.02 0.04 10 6 0.09 0.02 -0.12 0.08 0.03 0.12 -0.02 0.05 -0.02 11 8 0.13 0.03 -0.12 0.11 0.14 0.13 0.08 0.04 -0.05 12 8 -0.10 -0.10 0.02 0.00 -0.06 -0.07 0.35 -0.08 0.10 13 8 0.23 -0.04 -0.13 0.13 0.06 0.07 0.06 0.04 -0.05 14 8 -0.17 0.01 0.03 0.01 -0.04 -0.11 0.05 0.10 -0.04 15 6 0.01 0.16 -0.03 0.02 0.03 0.05 -0.19 -0.15 -0.07 16 1 -0.06 0.31 -0.09 -0.02 0.08 0.10 -0.05 -0.42 -0.04 17 1 0.15 0.09 -0.01 -0.04 0.08 0.05 -0.35 -0.10 -0.11 18 1 0.08 0.18 -0.04 0.12 -0.02 0.11 -0.39 -0.15 -0.11 19 6 -0.05 0.05 0.14 -0.09 0.00 -0.19 0.00 0.07 0.01 20 1 0.00 0.32 0.17 -0.20 -0.16 -0.23 0.01 0.13 0.02 21 1 -0.19 0.07 0.28 -0.09 0.23 -0.36 -0.02 0.06 0.05 22 1 -0.14 -0.18 0.17 -0.14 -0.13 -0.18 -0.01 0.02 0.03 13 14 15 A A A Frequencies -- 300.5925 350.0000 404.3542 Red. masses -- 4.9632 3.3684 5.0091 Frc consts -- 0.2642 0.2431 0.4825 IR Inten -- 14.3832 1.1747 4.0289 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.15 0.01 -0.05 0.10 -0.13 0.16 0.13 0.05 2 6 0.09 0.06 -0.23 -0.05 -0.04 0.01 0.00 0.01 0.21 3 6 0.01 -0.04 -0.06 -0.10 0.03 0.02 0.04 0.10 0.09 4 6 0.05 -0.15 0.11 -0.07 -0.02 0.19 0.15 0.12 -0.06 5 1 0.04 -0.33 0.13 0.08 0.28 -0.39 0.18 0.21 -0.03 6 1 0.07 0.14 -0.20 -0.14 -0.18 0.02 -0.06 -0.02 0.21 7 1 -0.04 0.03 0.02 -0.08 0.15 0.04 0.00 0.22 0.14 8 1 0.07 -0.17 0.31 -0.15 -0.11 0.53 0.20 0.19 -0.30 9 6 0.03 0.08 -0.08 0.03 -0.02 0.04 -0.07 -0.03 0.09 10 6 0.03 -0.03 -0.01 -0.05 0.01 -0.06 -0.04 -0.04 -0.09 11 8 0.03 0.24 0.05 0.06 0.17 -0.05 0.01 0.12 -0.08 12 8 -0.01 0.05 0.12 -0.04 0.01 -0.04 0.05 -0.04 -0.04 13 8 -0.02 -0.06 0.09 0.01 -0.04 -0.02 -0.05 -0.19 0.05 14 8 -0.07 0.09 0.12 0.08 -0.12 0.00 -0.04 0.06 -0.07 15 6 -0.09 0.00 -0.08 0.16 -0.04 0.08 -0.10 0.04 -0.03 16 1 -0.02 -0.09 -0.13 0.09 0.09 0.08 -0.07 -0.03 -0.01 17 1 -0.02 -0.07 -0.09 0.19 -0.02 0.09 -0.16 0.06 -0.05 18 1 -0.23 0.07 -0.16 0.26 -0.06 0.11 -0.12 0.02 -0.03 19 6 -0.06 -0.12 -0.12 -0.03 -0.05 -0.03 -0.06 -0.26 -0.03 20 1 -0.13 -0.29 -0.15 -0.05 -0.05 -0.04 -0.10 -0.34 -0.06 21 1 -0.04 0.02 -0.26 -0.03 -0.02 -0.05 -0.05 -0.15 -0.12 22 1 -0.07 -0.14 -0.15 -0.04 -0.08 -0.02 -0.07 -0.26 -0.06 16 17 18 A A A Frequencies -- 492.4692 543.7877 617.0756 Red. masses -- 5.3129 4.3728 7.7765 Frc consts -- 0.7592 0.7618 1.7447 IR Inten -- 6.7806 4.4750 15.8927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.22 0.00 -0.09 -0.05 0.03 -0.10 -0.05 -0.03 2 6 0.25 0.21 -0.04 -0.14 0.06 -0.16 -0.14 -0.05 0.00 3 6 -0.02 -0.01 0.02 0.01 0.17 0.00 0.14 0.04 0.08 4 6 -0.11 0.00 0.06 0.01 0.24 -0.03 -0.08 0.15 0.03 5 1 -0.14 0.40 0.06 -0.09 -0.38 0.21 -0.11 -0.23 0.08 6 1 0.33 0.42 -0.03 0.12 0.29 -0.20 -0.29 -0.21 0.02 7 1 -0.11 -0.01 0.10 0.07 0.15 -0.05 -0.18 -0.08 0.35 8 1 -0.27 -0.07 0.17 0.14 0.29 -0.06 -0.07 0.13 0.06 9 6 -0.06 -0.11 -0.14 -0.01 0.07 -0.13 0.00 0.02 -0.01 10 6 0.06 -0.01 -0.01 -0.08 0.10 0.02 0.60 -0.18 -0.22 11 8 -0.04 0.00 0.01 -0.01 -0.10 -0.04 -0.18 0.07 0.02 12 8 0.17 -0.22 0.09 0.07 0.01 0.08 0.01 0.01 0.01 13 8 -0.03 0.02 0.01 0.04 -0.06 0.10 -0.14 0.02 0.03 14 8 -0.14 -0.11 -0.04 0.01 -0.13 0.03 0.00 -0.03 0.00 15 6 -0.03 0.02 -0.02 0.13 -0.07 0.05 0.03 -0.02 0.01 16 1 -0.11 0.16 -0.06 0.04 0.11 0.01 0.00 0.03 0.00 17 1 0.04 0.01 0.01 0.20 -0.07 0.08 0.04 -0.01 0.02 18 1 0.05 -0.01 0.02 0.22 -0.08 0.08 0.05 -0.02 0.02 19 6 0.00 0.02 0.00 -0.02 -0.14 0.00 0.01 0.01 0.01 20 1 0.01 0.00 0.00 -0.06 -0.25 -0.02 0.00 0.00 0.01 21 1 0.01 0.00 0.00 -0.05 0.04 -0.11 0.04 -0.05 0.02 22 1 0.01 0.03 -0.01 -0.05 -0.18 -0.04 0.03 0.08 -0.01 19 20 21 A A A Frequencies -- 632.7721 678.2688 723.7900 Red. masses -- 4.4444 3.8412 4.1302 Frc consts -- 1.0485 1.0412 1.2748 IR Inten -- 7.7560 34.6249 22.6836 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.08 0.04 -0.02 -0.03 -0.16 -0.04 -0.09 2 6 -0.14 0.05 0.00 -0.01 0.09 -0.14 0.14 -0.05 -0.10 3 6 0.05 -0.12 0.19 -0.05 -0.03 0.03 0.11 0.02 0.17 4 6 0.03 -0.01 -0.06 0.04 -0.06 -0.05 -0.07 0.21 0.04 5 1 0.06 -0.02 0.05 -0.04 -0.29 0.21 -0.25 -0.25 0.17 6 1 -0.20 0.19 0.02 0.50 0.20 -0.24 0.52 0.02 -0.17 7 1 -0.01 -0.10 0.22 -0.34 0.06 0.32 0.21 -0.03 0.05 8 1 0.03 0.08 -0.56 0.04 -0.07 0.03 -0.06 0.21 0.04 9 6 0.00 0.08 -0.18 -0.22 0.05 0.34 0.08 -0.13 0.08 10 6 -0.10 -0.15 0.04 0.00 -0.05 0.01 -0.08 -0.05 0.04 11 8 0.09 0.15 0.06 0.00 0.02 0.03 0.05 0.05 0.04 12 8 0.05 0.03 0.08 0.10 0.06 -0.07 -0.08 -0.08 -0.06 13 8 -0.07 -0.02 -0.22 -0.01 0.00 -0.03 -0.04 -0.04 -0.11 14 8 -0.03 -0.09 0.02 0.01 -0.06 -0.09 0.07 0.11 0.03 15 6 0.06 -0.04 0.02 0.03 -0.03 0.01 -0.03 0.03 -0.01 16 1 -0.02 0.12 -0.01 -0.04 0.11 0.01 0.10 -0.23 0.04 17 1 0.12 -0.03 0.05 0.06 0.00 0.04 -0.12 0.01 -0.06 18 1 0.13 -0.05 0.05 0.12 -0.05 0.05 -0.17 0.07 -0.08 19 6 0.00 0.05 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.00 20 1 0.06 0.29 0.03 0.01 0.06 0.00 0.02 0.10 0.01 21 1 0.03 -0.24 0.20 0.01 -0.04 0.03 0.01 -0.19 0.10 22 1 0.05 0.12 0.08 0.01 0.03 0.01 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 799.4212 867.5995 895.0821 Red. masses -- 1.5596 1.4120 1.7257 Frc consts -- 0.5873 0.6262 0.8146 IR Inten -- 7.3480 63.8918 22.9687 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.03 0.03 -0.02 0.04 0.09 -0.06 2 6 -0.08 -0.05 0.03 0.01 0.00 0.05 -0.06 0.03 0.01 3 6 -0.09 0.01 -0.01 -0.01 0.01 -0.04 0.10 -0.07 0.00 4 6 0.04 -0.02 -0.07 0.05 0.06 -0.12 -0.03 -0.04 0.03 5 1 0.07 0.16 -0.13 -0.14 -0.19 0.32 -0.20 -0.34 0.49 6 1 0.60 0.48 -0.10 -0.18 -0.15 0.07 -0.20 -0.11 0.02 7 1 -0.38 0.10 0.29 -0.10 -0.04 0.04 -0.31 0.16 0.42 8 1 0.02 -0.07 0.15 -0.13 -0.19 0.81 -0.24 -0.10 -0.18 9 6 0.04 -0.03 -0.07 0.01 0.01 -0.02 0.00 -0.04 -0.02 10 6 0.03 -0.01 -0.01 -0.01 -0.01 0.04 -0.06 0.02 -0.03 11 8 -0.01 0.00 0.00 0.02 -0.01 0.05 -0.01 0.00 -0.06 12 8 -0.04 -0.03 0.00 0.00 0.01 0.01 -0.02 -0.05 -0.01 13 8 0.00 0.00 0.01 -0.02 -0.01 -0.05 0.03 0.01 0.05 14 8 0.05 0.06 0.04 -0.01 -0.01 0.00 0.03 0.04 0.02 15 6 0.03 -0.01 0.01 -0.01 0.00 0.00 0.04 -0.01 0.02 16 1 0.10 -0.15 0.04 -0.03 0.05 -0.01 0.10 -0.15 0.04 17 1 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.03 -0.01 -0.01 18 1 -0.06 0.02 -0.02 0.02 -0.01 0.01 -0.05 0.01 -0.02 19 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.04 0.01 20 1 0.00 0.01 0.00 0.01 0.06 0.01 -0.01 -0.09 -0.01 21 1 0.00 0.01 0.00 0.01 -0.14 0.07 -0.01 0.19 -0.09 22 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.00 -0.04 25 26 27 A A A Frequencies -- 938.2955 952.8955 977.5868 Red. masses -- 2.3199 1.9838 2.3079 Frc consts -- 1.2034 1.0613 1.2995 IR Inten -- 8.1593 22.1143 26.7838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.03 -0.04 -0.06 0.14 0.01 -0.02 0.03 2 6 0.07 -0.08 0.03 0.01 0.10 -0.10 0.00 0.03 -0.03 3 6 0.14 -0.06 0.05 0.07 -0.01 -0.05 -0.07 -0.06 0.20 4 6 -0.01 0.04 -0.06 0.00 0.04 -0.06 0.03 0.01 -0.11 5 1 0.01 0.27 -0.29 0.19 0.38 -0.41 0.02 0.01 0.01 6 1 0.18 -0.09 -0.01 -0.54 -0.11 0.03 -0.08 0.10 0.00 7 1 -0.31 0.18 0.50 -0.22 0.07 0.24 0.46 -0.29 -0.37 8 1 -0.16 -0.07 0.17 -0.08 -0.03 0.13 -0.14 -0.14 0.35 9 6 0.08 0.04 0.01 -0.08 -0.03 0.03 -0.04 -0.01 0.00 10 6 -0.08 0.01 -0.03 -0.01 0.02 0.02 -0.02 -0.06 -0.08 11 8 -0.01 0.01 -0.07 0.01 0.00 0.01 -0.02 0.03 -0.09 12 8 0.02 0.08 0.02 -0.01 -0.06 -0.02 0.00 -0.02 -0.01 13 8 0.03 0.00 0.05 0.00 0.00 -0.02 0.02 -0.03 0.08 14 8 -0.04 -0.08 -0.02 0.03 0.06 0.01 0.01 0.03 0.00 15 6 -0.09 0.03 -0.04 0.07 -0.03 0.03 0.04 -0.02 0.02 16 1 -0.22 0.32 -0.09 0.18 -0.26 0.07 0.08 -0.11 0.03 17 1 0.04 0.04 0.03 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 18 1 0.11 -0.03 0.05 -0.09 0.04 -0.04 -0.04 0.01 -0.02 19 6 0.01 0.04 0.02 -0.01 -0.02 0.00 0.04 0.12 0.02 20 1 -0.01 -0.12 -0.01 0.01 0.02 0.00 -0.05 -0.16 -0.02 21 1 -0.01 0.22 -0.11 0.01 -0.07 0.03 -0.03 0.44 -0.20 22 1 -0.01 0.00 -0.04 0.01 0.01 0.01 -0.03 -0.04 -0.06 28 29 30 A A A Frequencies -- 1066.4261 1066.8659 1076.2466 Red. masses -- 1.3052 1.2715 2.5342 Frc consts -- 0.8745 0.8527 1.7295 IR Inten -- 6.9237 5.9276 8.2222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.02 3 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.13 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 5 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.12 -0.10 -0.06 6 1 -0.02 -0.01 0.00 0.02 -0.03 0.00 0.06 0.05 -0.03 7 1 -0.04 0.01 0.03 -0.01 0.01 0.01 0.14 -0.12 -0.05 8 1 0.06 0.03 0.00 0.05 0.02 0.01 -0.70 -0.34 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.15 -0.01 11 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 8 -0.06 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.16 -0.02 14 8 0.02 0.00 -0.01 -0.04 0.00 0.04 0.00 0.00 0.00 15 6 -0.03 0.01 0.03 0.07 0.00 -0.11 0.00 0.00 -0.01 16 1 -0.02 0.04 -0.08 0.04 -0.13 0.28 -0.03 0.04 0.01 17 1 0.14 -0.12 0.01 -0.53 0.48 -0.04 -0.02 0.03 0.01 18 1 -0.05 0.10 -0.08 0.22 -0.39 0.30 0.04 -0.04 0.03 19 6 0.12 0.02 -0.06 0.03 0.01 -0.01 0.01 -0.22 0.01 20 1 -0.19 0.47 -0.09 -0.05 0.12 -0.02 -0.04 0.22 0.01 21 1 -0.20 0.27 0.06 -0.05 0.08 0.01 -0.06 -0.19 0.12 22 1 -0.17 -0.65 0.26 -0.04 -0.16 0.06 -0.02 -0.23 0.14 31 32 33 A A A Frequencies -- 1097.1153 1111.3352 1115.5313 Red. masses -- 1.9698 2.4481 1.8065 Frc consts -- 1.3970 1.7814 1.3245 IR Inten -- 11.0966 23.7451 124.4878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.01 0.02 0.03 0.01 0.01 0.02 2 6 0.02 -0.05 0.03 -0.09 0.04 -0.09 -0.02 0.01 -0.04 3 6 0.04 -0.01 0.03 -0.01 -0.02 0.02 -0.01 0.00 0.02 4 6 0.01 -0.05 0.00 0.02 -0.04 -0.01 0.02 0.00 0.00 5 1 -0.51 0.53 0.29 -0.41 0.49 0.31 -0.10 0.15 0.09 6 1 0.06 -0.01 0.01 -0.21 0.04 -0.05 -0.07 0.01 -0.02 7 1 0.05 0.04 0.03 0.02 -0.07 -0.02 0.02 -0.01 -0.01 8 1 0.46 0.12 0.12 0.42 0.11 0.08 -0.04 -0.02 -0.03 9 6 -0.04 0.03 -0.02 0.02 -0.04 0.03 0.04 -0.03 0.03 10 6 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.00 11 8 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.02 12 8 0.01 0.03 0.01 -0.02 -0.05 -0.01 -0.02 -0.04 -0.01 13 8 0.00 0.08 -0.02 0.00 0.07 -0.03 0.01 -0.06 0.05 14 8 -0.11 0.07 -0.05 0.16 -0.08 0.08 0.01 0.12 0.01 15 6 0.11 -0.10 0.06 -0.14 0.11 -0.08 -0.03 -0.15 -0.03 16 1 0.08 -0.08 0.00 -0.12 0.13 0.00 -0.35 0.53 -0.10 17 1 0.05 -0.10 0.01 0.00 0.11 0.01 0.23 0.04 0.16 18 1 -0.06 0.03 -0.06 0.13 -0.06 0.09 0.43 -0.21 0.14 19 6 0.01 -0.08 0.03 0.01 -0.07 0.05 -0.03 0.05 -0.07 20 1 -0.03 -0.02 0.01 -0.04 -0.14 0.02 0.06 0.20 -0.01 21 1 -0.03 0.07 -0.03 -0.01 0.15 -0.08 0.02 -0.26 0.13 22 1 -0.01 -0.09 0.01 -0.01 -0.06 -0.04 0.02 0.10 0.06 34 35 36 A A A Frequencies -- 1122.7053 1145.2881 1172.3205 Red. masses -- 1.7757 1.1903 2.6011 Frc consts -- 1.3187 0.9199 2.1062 IR Inten -- 45.0815 26.8598 226.5225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.01 -0.01 0.01 0.04 -0.01 0.03 2 6 0.02 0.01 0.01 -0.01 -0.03 -0.03 -0.04 -0.02 -0.05 3 6 -0.02 0.02 -0.05 -0.01 0.05 -0.01 -0.01 0.03 0.03 4 6 -0.01 0.02 0.01 0.03 -0.01 -0.01 0.04 -0.02 0.03 5 1 0.22 -0.24 -0.14 -0.20 0.26 0.13 -0.20 0.32 0.17 6 1 -0.01 0.01 0.02 0.03 -0.08 -0.04 0.10 -0.18 -0.09 7 1 -0.04 0.03 -0.01 0.24 0.72 -0.14 -0.13 -0.47 0.05 8 1 -0.08 0.00 -0.03 -0.45 -0.19 -0.14 -0.30 -0.13 -0.14 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.06 -0.01 0.02 10 6 -0.01 -0.06 0.01 0.01 -0.07 0.00 0.08 0.22 0.06 11 8 0.01 0.00 0.05 0.01 -0.01 0.05 0.00 -0.01 0.02 12 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 13 8 -0.03 0.06 -0.10 -0.01 -0.01 0.00 -0.07 -0.16 -0.10 14 8 -0.01 0.07 0.00 0.00 -0.01 0.00 -0.05 -0.02 -0.02 15 6 0.00 -0.09 -0.01 0.00 0.01 0.00 0.02 0.01 0.01 16 1 -0.17 0.25 -0.05 0.02 -0.03 0.01 0.04 -0.05 -0.01 17 1 0.12 0.01 0.08 -0.02 0.00 -0.01 -0.08 -0.03 -0.05 18 1 0.21 -0.10 0.06 -0.03 0.01 -0.01 -0.12 0.03 -0.03 19 6 0.05 -0.05 0.13 0.01 0.02 0.00 0.01 0.09 0.04 20 1 -0.11 -0.45 0.02 -0.01 -0.02 0.00 -0.07 -0.39 -0.03 21 1 -0.01 0.52 -0.28 0.00 0.05 -0.02 0.08 0.09 -0.11 22 1 -0.06 -0.18 -0.14 0.00 0.00 -0.01 -0.10 -0.15 -0.17 37 38 39 A A A Frequencies -- 1192.2626 1237.4957 1237.8560 Red. masses -- 2.7298 1.0575 1.0600 Frc consts -- 2.2862 0.9542 0.9569 IR Inten -- 174.0854 40.9589 37.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.12 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.09 0.09 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.12 -0.04 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 6 1 0.28 -0.73 -0.21 -0.02 0.04 0.01 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.01 0.01 0.03 0.00 -0.02 -0.07 0.00 8 1 0.17 0.07 0.00 0.02 0.00 0.01 -0.05 -0.01 -0.02 9 6 0.24 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.08 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.06 0.03 0.00 0.00 0.00 0.01 0.00 0.00 14 8 -0.11 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.04 0.00 0.03 -0.02 0.00 0.06 0.00 0.00 0.01 16 1 0.00 0.05 -0.08 0.21 -0.12 -0.68 0.03 -0.02 -0.08 17 1 -0.17 -0.07 -0.10 -0.39 -0.02 -0.15 -0.04 0.00 -0.01 18 1 -0.22 0.03 -0.06 0.51 0.14 -0.02 0.06 0.02 0.00 19 6 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 -0.01 -0.03 20 1 0.02 0.12 0.02 0.04 0.03 0.02 -0.46 -0.25 -0.18 21 1 -0.04 0.02 0.01 0.06 -0.02 -0.05 -0.51 0.11 0.47 22 1 0.04 0.06 0.05 -0.02 -0.04 -0.02 0.18 0.35 0.10 40 41 42 A A A Frequencies -- 1243.0525 1244.6871 1251.2581 Red. masses -- 1.1719 1.1702 1.4388 Frc consts -- 1.0669 1.0682 1.3272 IR Inten -- 25.5981 29.5254 176.3466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.03 -0.02 -0.02 0.04 -0.02 0.00 2 6 -0.01 0.02 0.01 0.00 -0.03 -0.01 0.01 -0.04 -0.02 3 6 0.01 -0.04 0.02 0.00 0.04 -0.03 -0.01 0.06 -0.04 4 6 -0.02 -0.03 -0.03 0.02 0.03 0.03 0.03 0.06 0.05 5 1 0.05 -0.12 -0.05 -0.07 0.11 0.05 -0.10 0.19 0.08 6 1 -0.16 0.28 0.07 -0.15 0.26 0.05 -0.01 0.01 -0.01 7 1 0.09 0.28 -0.02 -0.08 -0.25 0.01 -0.15 -0.45 0.02 8 1 0.15 0.03 0.06 -0.18 -0.03 -0.06 -0.27 -0.05 -0.10 9 6 0.04 -0.01 0.03 0.02 0.00 0.02 -0.01 0.01 0.00 10 6 0.02 0.04 0.01 -0.02 -0.05 -0.01 -0.05 -0.11 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.03 0.04 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 0.01 0.03 0.03 0.01 0.00 0.00 0.00 16 1 -0.08 0.21 -0.09 -0.06 0.19 -0.12 0.01 0.00 -0.02 17 1 -0.16 -0.33 -0.26 -0.17 -0.33 -0.26 -0.01 -0.01 -0.01 18 1 -0.25 -0.26 0.20 -0.21 -0.26 0.21 0.01 -0.01 0.01 19 6 0.02 0.01 0.03 -0.02 -0.01 -0.03 0.02 0.00 0.04 20 1 -0.33 0.04 -0.10 0.34 -0.05 0.10 -0.35 0.32 -0.08 21 1 0.07 -0.17 0.07 -0.09 0.19 -0.07 0.18 -0.16 -0.03 22 1 -0.06 -0.05 -0.38 0.07 0.06 0.41 -0.06 -0.02 -0.55 43 44 45 A A A Frequencies -- 1256.5067 1333.1447 1334.6751 Red. masses -- 1.4462 1.1813 1.2012 Frc consts -- 1.3452 1.2370 1.2607 IR Inten -- 166.9725 60.7699 62.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.37 0.66 0.13 0.02 -0.04 -0.01 -0.04 0.07 0.01 7 1 0.00 0.02 -0.01 -0.01 -0.04 0.00 -0.01 -0.02 0.00 8 1 -0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 6 0.14 -0.03 0.09 -0.02 0.01 -0.01 0.05 -0.01 0.02 10 6 0.00 -0.01 0.00 -0.02 -0.04 -0.01 -0.01 -0.03 0.00 11 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.05 0.01 0.01 0.03 0.01 14 8 -0.06 -0.03 -0.03 0.03 -0.01 0.01 -0.05 0.01 -0.02 15 6 0.00 -0.03 0.00 0.03 -0.03 0.01 -0.05 0.05 -0.02 16 1 0.01 -0.09 0.10 -0.12 0.26 -0.07 0.19 -0.43 0.11 17 1 -0.02 0.36 0.20 -0.25 0.16 0.00 0.40 -0.27 0.00 18 1 -0.01 0.31 -0.29 -0.20 0.14 -0.17 0.34 -0.23 0.27 19 6 0.00 0.00 0.00 0.01 0.07 -0.02 0.00 0.04 -0.01 20 1 0.01 0.01 0.00 0.01 -0.49 -0.04 0.00 -0.30 -0.02 21 1 -0.01 0.02 0.00 0.08 -0.41 0.25 0.05 -0.25 0.16 22 1 0.01 0.02 0.01 -0.18 -0.43 0.14 -0.11 -0.26 0.09 46 47 48 A A A Frequencies -- 1412.9894 1471.1874 1522.0797 Red. masses -- 7.1914 7.8055 6.3501 Frc consts -- 8.4594 9.9537 8.6677 IR Inten -- 7.0737 19.7726 32.4345 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.24 -0.15 -0.02 -0.32 -0.22 0.44 -0.09 0.07 2 6 -0.17 0.32 0.15 -0.06 0.38 0.21 -0.02 -0.11 -0.07 3 6 0.23 0.33 0.05 -0.17 -0.33 -0.07 -0.06 -0.20 -0.03 4 6 -0.26 -0.20 -0.10 0.23 0.24 0.13 -0.39 0.24 0.01 5 1 0.02 0.17 -0.23 -0.29 0.22 -0.09 0.21 0.32 0.18 6 1 0.42 -0.06 -0.03 0.22 -0.19 0.07 0.16 -0.01 -0.10 7 1 0.18 -0.24 -0.03 -0.08 0.18 -0.04 0.01 0.34 -0.06 8 1 -0.06 -0.17 0.21 -0.28 0.03 -0.17 0.00 0.36 0.23 9 6 0.08 -0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 0.00 10 6 -0.06 -0.06 0.00 0.04 0.06 0.00 0.01 0.05 0.01 11 8 0.02 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 -0.01 12 8 -0.01 -0.06 -0.01 -0.01 -0.05 0.00 0.01 0.04 0.00 13 8 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 14 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 20 1 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1799.3514 1809.7843 2665.2112 Red. masses -- 12.3120 12.3789 1.0912 Frc consts -- 23.4861 23.8883 4.5668 IR Inten -- 505.4947 294.1728 64.7150 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.01 0.03 -0.08 0.01 0.00 0.00 0.00 3 6 -0.01 0.04 -0.05 0.01 -0.07 0.04 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.02 0.02 0.02 0.00 0.01 0.00 0.00 0.00 6 1 0.03 0.03 -0.02 0.05 0.03 -0.05 0.00 0.00 -0.01 7 1 0.07 0.20 0.00 -0.08 -0.15 0.00 0.01 0.00 0.01 8 1 -0.03 0.00 0.02 0.01 0.03 0.01 0.00 0.00 0.00 9 6 0.08 0.51 0.09 0.08 0.60 0.08 0.00 0.00 0.00 10 6 0.14 -0.15 0.57 -0.11 0.17 -0.49 0.00 0.00 0.00 11 8 -0.09 0.08 -0.37 0.08 -0.07 0.32 0.00 0.00 0.00 12 8 -0.08 -0.33 -0.06 -0.09 -0.38 -0.07 0.00 0.00 0.00 13 8 -0.01 -0.01 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 14 8 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 1 0.04 -0.06 0.02 0.05 -0.08 0.02 -0.01 0.00 0.00 17 1 0.03 0.01 0.01 0.04 0.00 0.02 0.00 0.00 0.00 18 1 0.05 0.00 0.00 0.05 0.01 0.00 0.00 -0.01 -0.01 19 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.07 -0.02 -0.04 20 1 0.03 0.04 0.01 -0.03 -0.04 -0.02 -0.15 -0.04 0.56 21 1 -0.01 0.08 -0.03 0.01 -0.08 0.04 -0.04 -0.06 -0.09 22 1 0.03 0.02 0.02 -0.01 -0.06 -0.01 -0.73 0.32 0.06 52 53 54 A A A Frequencies -- 2672.8479 2687.2967 2689.2113 Red. masses -- 1.0909 1.0910 1.0919 Frc consts -- 4.5919 4.6422 4.6526 IR Inten -- 60.9692 66.6754 60.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.01 0.08 0.00 0.00 0.00 -0.06 -0.06 0.00 16 1 -0.03 -0.01 0.04 -0.04 -0.02 -0.01 0.66 0.34 0.15 17 1 0.23 0.33 -0.53 -0.01 -0.01 0.02 0.14 0.20 -0.42 18 1 0.08 -0.50 -0.53 0.01 -0.02 -0.02 -0.08 0.25 0.32 19 6 0.00 0.00 0.00 0.04 0.01 0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.22 0.05 -0.57 0.01 0.00 -0.03 21 1 0.00 0.00 0.00 -0.45 -0.33 -0.41 -0.03 -0.02 -0.03 22 1 0.01 0.00 0.00 -0.31 0.15 0.07 -0.03 0.01 0.01 55 56 57 A A A Frequencies -- 2705.4501 2719.9941 2752.3832 Red. masses -- 1.0700 1.0699 1.0233 Frc consts -- 4.6144 4.6639 4.5676 IR Inten -- 124.3851 175.6840 33.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.07 -0.01 0.00 -0.02 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.05 0.01 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.09 -0.04 -0.06 0.01 0.01 0.01 0.02 0.01 0.01 6 1 0.23 -0.07 0.93 0.06 -0.02 0.25 0.00 0.00 0.02 7 1 -0.18 0.03 -0.18 0.66 -0.11 0.69 0.00 0.00 0.00 8 1 -0.01 0.02 0.00 -0.03 0.06 0.01 -0.01 0.02 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 17 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 18 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.16 0.02 -0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.32 0.42 22 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.45 0.18 0.05 58 59 60 A A A Frequencies -- 2756.0506 2761.0842 2773.1950 Red. masses -- 1.0223 1.0772 1.0836 Frc consts -- 4.5753 4.8386 4.9100 IR Inten -- 28.7163 112.6311 164.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 -0.04 -0.03 -0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.07 -0.01 5 1 -0.04 -0.02 -0.03 0.69 0.29 0.52 0.28 0.11 0.21 6 1 0.00 0.00 -0.02 0.03 -0.01 0.11 0.00 0.00 0.01 7 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.01 -0.06 8 1 0.01 -0.02 0.00 0.15 -0.34 -0.06 -0.36 0.84 0.15 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.55 0.30 0.12 0.03 0.02 0.01 0.02 0.01 0.00 17 1 -0.20 -0.25 0.45 -0.01 -0.01 0.02 -0.01 -0.01 0.02 18 1 0.05 -0.34 -0.40 0.00 -0.01 -0.01 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.02 21 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 22 1 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1397.609412379.748013259.13671 X 0.99988 0.00263 0.01556 Y -0.00246 0.99994 -0.01099 Z -0.01558 0.01095 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06197 0.03640 0.02658 Rotational constants (GHZ): 1.29131 0.75837 0.55375 1 imaginary frequencies ignored. Zero-point vibrational energy 406998.0 (Joules/Mol) 97.27485 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.33 56.54 57.48 119.58 138.84 (Kelvin) 144.29 191.17 232.01 252.17 345.38 390.24 432.48 503.57 581.77 708.55 782.39 887.83 910.42 975.88 1041.37 1150.19 1248.28 1287.82 1350.00 1371.00 1406.53 1534.35 1534.98 1548.48 1578.50 1598.96 1605.00 1615.32 1647.81 1686.71 1715.40 1780.48 1781.00 1788.47 1790.82 1800.28 1807.83 1918.10 1920.30 2032.97 2116.71 2189.93 2588.86 2603.87 3834.64 3845.63 3866.42 3869.17 3892.53 3913.46 3960.06 3965.34 3972.58 3990.00 Zero-point correction= 0.155017 (Hartree/Particle) Thermal correction to Energy= 0.168258 Thermal correction to Enthalpy= 0.169202 Thermal correction to Gibbs Free Energy= 0.112896 Sum of electronic and zero-point Energies= 0.003675 Sum of electronic and thermal Energies= 0.016916 Sum of electronic and thermal Enthalpies= 0.017860 Sum of electronic and thermal Free Energies= -0.038446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.583 45.006 118.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.762 Vibrational 103.806 39.044 46.443 Vibration 1 0.593 1.984 5.964 Vibration 2 0.594 1.981 5.294 Vibration 3 0.594 1.981 5.261 Vibration 4 0.600 1.961 3.816 Vibration 5 0.603 1.952 3.524 Vibration 6 0.604 1.949 3.449 Vibration 7 0.613 1.921 2.904 Vibration 8 0.622 1.890 2.535 Vibration 9 0.627 1.873 2.378 Vibration 10 0.657 1.779 1.802 Vibration 11 0.675 1.726 1.588 Vibration 12 0.693 1.673 1.414 Vibration 13 0.727 1.575 1.166 Vibration 14 0.770 1.461 0.947 Vibration 15 0.848 1.267 0.677 Vibration 16 0.899 1.153 0.557 Vibration 17 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.117896D-51 -51.928503 -119.569796 Total V=0 0.236794D+20 19.374371 44.611138 Vib (Bot) 0.114760D-65 -65.940209 -151.832942 Vib (Bot) 1 0.738650D+01 0.868438 1.999654 Vib (Bot) 2 0.526561D+01 0.721449 1.661197 Vib (Bot) 3 0.517871D+01 0.714221 1.644555 Vib (Bot) 4 0.247658D+01 0.393852 0.906878 Vib (Bot) 5 0.212808D+01 0.327989 0.755222 Vib (Bot) 6 0.204627D+01 0.310963 0.716018 Vib (Bot) 7 0.153321D+01 0.185602 0.427364 Vib (Bot) 8 0.125319D+01 0.098016 0.225691 Vib (Bot) 9 0.114780D+01 0.059866 0.137847 Vib (Bot) 10 0.816800D+00 -0.087884 -0.202361 Vib (Bot) 11 0.712097D+00 -0.147461 -0.339541 Vib (Bot) 12 0.632462D+00 -0.198965 -0.458135 Vib (Bot) 13 0.527142D+00 -0.278073 -0.640286 Vib (Bot) 14 0.439383D+00 -0.357156 -0.822383 Vib (Bot) 15 0.335957D+00 -0.473717 -1.090773 Vib (Bot) 16 0.290310D+00 -0.537138 -1.236807 Vib (Bot) 17 0.237721D+00 -0.623932 -1.436658 Vib (V=0) 0.230497D+06 5.362664 12.347991 Vib (V=0) 1 0.790340D+01 0.897814 2.067293 Vib (V=0) 2 0.578930D+01 0.762626 1.756011 Vib (V=0) 3 0.570279D+01 0.756087 1.740955 Vib (V=0) 4 0.302655D+01 0.480947 1.107422 Vib (V=0) 5 0.268603D+01 0.429111 0.988065 Vib (V=0) 6 0.260647D+01 0.416053 0.957997 Vib (V=0) 7 0.211268D+01 0.324834 0.747957 Vib (V=0) 8 0.184925D+01 0.266996 0.614781 Vib (V=0) 9 0.175198D+01 0.243528 0.560745 Vib (V=0) 10 0.145769D+01 0.163664 0.376850 Vib (V=0) 11 0.137010D+01 0.136754 0.314887 Vib (V=0) 12 0.130623D+01 0.116020 0.267146 Vib (V=0) 13 0.122655D+01 0.088686 0.204207 Vib (V=0) 14 0.116563D+01 0.066559 0.153258 Vib (V=0) 15 0.110238D+01 0.042333 0.097475 Vib (V=0) 16 0.107817D+01 0.032687 0.075264 Vib (V=0) 17 0.105363D+01 0.022690 0.052246 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.117857D+07 6.071356 13.979814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005460 0.000010645 -0.000006801 2 6 -0.000008612 -0.000006991 0.000006165 3 6 0.000005924 0.000000215 -0.000010098 4 6 0.000006934 -0.000004577 0.000010420 5 1 -0.000001085 0.000001868 -0.000001169 6 1 0.000001892 0.000000723 -0.000001184 7 1 -0.000000611 -0.000000165 -0.000000245 8 1 0.000001639 -0.000000392 0.000001654 9 6 0.000001546 -0.000000408 -0.000000457 10 6 -0.000002861 -0.000000686 0.000002037 11 8 0.000000271 0.000000082 -0.000000442 12 8 0.000000164 -0.000000196 -0.000000257 13 8 0.000000539 0.000000407 0.000000794 14 8 -0.000000081 -0.000000289 -0.000000028 15 6 -0.000000091 -0.000000007 0.000000108 16 1 -0.000000039 0.000000086 0.000000088 17 1 0.000000078 -0.000000093 0.000000041 18 1 -0.000000030 0.000000011 -0.000000012 19 6 -0.000000145 -0.000000294 -0.000000943 20 1 0.000000201 0.000000107 0.000000026 21 1 -0.000000249 -0.000000446 0.000000309 22 1 0.000000076 0.000000402 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010645 RMS 0.000003260 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012833 RMS 0.000002350 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 --- -0.28611 0.00024 0.00120 0.00174 0.00502 Eigenvalues --- 0.01134 0.01219 0.01528 0.01830 0.02719 Eigenvalues --- 0.03354 0.04870 0.05101 0.05923 0.06004 Eigenvalues --- 0.06015 0.06042 0.06191 0.07081 0.08883 Eigenvalues --- 0.09190 0.10006 0.10107 0.11361 0.11433 Eigenvalues --- 0.12987 0.13368 0.14027 0.14283 0.14308 Eigenvalues --- 0.14555 0.14865 0.14993 0.17316 0.17801 Eigenvalues --- 0.19029 0.20622 0.21465 0.21986 0.25863 Eigenvalues --- 0.25877 0.26267 0.26283 0.26603 0.26997 Eigenvalues --- 0.27216 0.27601 0.27692 0.28860 0.35995 Eigenvalues --- 0.36150 0.39728 0.40157 0.49616 0.50264 Eigenvalues --- 0.51031 0.57992 0.76489 0.91100 0.91466 Eigenvectors required to have negative eigenvalues: A1 A10 D15 R2 R1 1 -0.40066 -0.39738 0.29705 -0.26827 0.25674 R6 D1 D16 A3 A11 1 0.25086 0.22532 0.22389 0.21329 0.20285 Angle between quadratic step and forces= 79.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022779 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68934 0.00000 0.00000 -0.00001 -0.00001 2.68933 R2 2.62049 -0.00001 0.00000 -0.00002 -0.00002 2.62047 R3 2.03752 0.00000 0.00000 0.00000 0.00000 2.03752 R4 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 R5 2.80707 0.00000 0.00000 0.00000 0.00000 2.80707 R6 2.69173 0.00000 0.00000 -0.00001 -0.00001 2.69173 R7 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R8 2.80257 0.00000 0.00000 0.00000 0.00000 2.80257 R9 2.03245 0.00000 0.00000 0.00000 0.00000 2.03245 R10 2.28469 0.00000 0.00000 0.00000 0.00000 2.28469 R11 2.60403 0.00000 0.00000 0.00000 0.00000 2.60403 R12 2.28460 0.00000 0.00000 0.00000 0.00000 2.28460 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74859 0.00000 0.00000 0.00000 0.00000 2.74859 R15 2.74730 0.00000 0.00000 0.00000 0.00000 2.74730 R16 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R17 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R18 2.06929 0.00000 0.00000 0.00000 0.00000 2.06928 R19 2.06867 0.00000 0.00000 0.00000 0.00000 2.06868 R20 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R21 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 1.80167 0.00000 0.00000 0.00004 0.00004 1.80171 A2 2.19935 0.00000 0.00000 -0.00001 -0.00001 2.19935 A3 2.27673 0.00000 0.00000 -0.00004 -0.00004 2.27670 A4 2.13994 0.00000 0.00000 -0.00001 -0.00001 2.13993 A5 2.11480 0.00000 0.00000 0.00001 0.00001 2.11481 A6 1.96871 0.00000 0.00000 -0.00001 -0.00001 1.96870 A7 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A8 2.14810 0.00000 0.00000 0.00000 0.00000 2.14810 A9 1.98642 0.00000 0.00000 0.00000 0.00000 1.98642 A10 1.81104 0.00000 0.00000 0.00004 0.00004 1.81108 A11 2.26687 0.00000 0.00000 -0.00004 -0.00004 2.26683 A12 2.19900 0.00000 0.00000 -0.00001 -0.00001 2.19900 A13 2.24160 0.00000 0.00000 -0.00001 -0.00001 2.24159 A14 1.91296 0.00000 0.00000 0.00002 0.00002 1.91298 A15 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A16 2.27428 0.00000 0.00000 0.00000 0.00000 2.27428 A17 1.87365 0.00000 0.00000 0.00000 0.00000 1.87365 A18 2.13432 0.00000 0.00000 0.00000 0.00000 2.13433 A19 2.02982 0.00000 0.00000 0.00001 0.00001 2.02982 A20 2.03487 0.00000 0.00000 0.00000 0.00000 2.03486 A21 1.79051 0.00000 0.00000 -0.00001 -0.00001 1.79050 A22 1.89626 0.00000 0.00000 0.00002 0.00002 1.89628 A23 1.92542 0.00000 0.00000 -0.00001 -0.00001 1.92540 A24 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A25 1.95645 0.00000 0.00000 0.00000 0.00000 1.95646 A26 1.93420 0.00000 0.00000 0.00000 0.00000 1.93419 A27 1.92981 0.00000 0.00000 0.00001 0.00001 1.92982 A28 1.79364 0.00000 0.00000 0.00001 0.00001 1.79365 A29 1.87849 0.00000 0.00000 -0.00002 -0.00002 1.87847 A30 1.95888 0.00000 0.00000 -0.00001 -0.00001 1.95888 A31 1.94083 0.00000 0.00000 0.00000 0.00000 1.94083 A32 1.95528 0.00000 0.00000 0.00001 0.00001 1.95529 D1 1.04407 0.00000 0.00000 0.00004 0.00004 1.04411 D2 -2.48834 0.00000 0.00000 0.00004 0.00004 -2.48830 D3 -2.19986 0.00000 0.00000 0.00002 0.00002 -2.19984 D4 0.55092 0.00000 0.00000 0.00001 0.00001 0.55093 D5 0.35320 -0.00001 0.00000 -0.00014 -0.00014 0.35306 D6 -2.67178 -0.00001 0.00000 -0.00011 -0.00011 -2.67189 D7 -2.67960 -0.00001 0.00000 -0.00012 -0.00012 -2.67971 D8 0.57861 0.00000 0.00000 -0.00008 -0.00008 0.57853 D9 2.49716 0.00000 0.00000 0.00025 0.00025 2.49741 D10 -0.66652 0.00000 0.00000 0.00026 0.00026 -0.66625 D11 -0.99997 0.00000 0.00000 0.00025 0.00025 -0.99972 D12 2.11954 0.00000 0.00000 0.00026 0.00026 2.11981 D13 -2.36631 0.00000 0.00000 0.00003 0.00003 -2.36628 D14 0.66471 0.00000 0.00000 0.00000 0.00000 0.66471 D15 1.14542 0.00000 0.00000 0.00001 0.00001 1.14543 D16 -2.10675 0.00000 0.00000 -0.00002 -0.00002 -2.10677 D17 0.19469 0.00000 0.00000 0.00013 0.00013 0.19482 D18 -2.99337 0.00000 0.00000 0.00014 0.00014 -2.99322 D19 -2.59737 0.00000 0.00000 0.00011 0.00011 -2.59726 D20 0.49776 0.00000 0.00000 0.00012 0.00012 0.49788 D21 3.11609 0.00000 0.00000 -0.00001 -0.00001 3.11609 D22 -0.04588 0.00000 0.00000 0.00001 0.00001 -0.04587 D23 2.98308 0.00000 0.00000 -0.00007 -0.00007 2.98301 D24 -0.20043 0.00000 0.00000 -0.00006 -0.00006 -0.20049 D25 0.79829 0.00000 0.00000 -0.00022 -0.00022 0.79807 D26 2.89208 0.00000 0.00000 -0.00021 -0.00021 2.89187 D27 -1.32471 0.00000 0.00000 -0.00020 -0.00020 -1.32492 D28 2.93591 0.00000 0.00000 0.00025 0.00025 2.93615 D29 -1.27473 0.00000 0.00000 0.00025 0.00025 -1.27448 D30 0.84878 0.00000 0.00000 0.00025 0.00025 0.84903 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.718401D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4231 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4244 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4831 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0755 -DE/DX = 0.0 ! ! R10 R(9,12) 1.209 -DE/DX = 0.0 ! ! R11 R(9,14) 1.378 -DE/DX = 0.0 ! ! R12 R(10,11) 1.209 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3804 -DE/DX = 0.0 ! ! R14 R(13,19) 1.4545 -DE/DX = 0.0 ! ! R15 R(14,15) 1.4538 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,18) 1.095 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0947 -DE/DX = 0.0 ! ! R20 R(19,21) 1.094 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.2281 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.0137 -DE/DX = 0.0 ! ! A3 A(4,1,5) 130.4473 -DE/DX = 0.0 ! ! A4 A(1,2,6) 122.6092 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.1692 -DE/DX = 0.0 ! ! A6 A(6,2,9) 112.7988 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.9927 -DE/DX = 0.0 ! ! A8 A(4,3,10) 123.0769 -DE/DX = 0.0 ! ! A9 A(7,3,10) 113.8134 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.7651 -DE/DX = 0.0 ! ! A11 A(1,4,8) 129.8819 -DE/DX = 0.0 ! ! A12 A(3,4,8) 125.9937 -DE/DX = 0.0 ! ! A13 A(2,9,12) 128.4341 -DE/DX = 0.0 ! ! A14 A(2,9,14) 109.6046 -DE/DX = 0.0 ! ! A15 A(12,9,14) 121.9492 -DE/DX = 0.0 ! ! A16 A(3,10,11) 130.3069 -DE/DX = 0.0 ! ! A17 A(3,10,13) 107.3521 -DE/DX = 0.0 ! ! A18 A(11,10,13) 122.2878 -DE/DX = 0.0 ! ! A19 A(10,13,19) 116.2999 -DE/DX = 0.0 ! ! A20 A(9,14,15) 116.5894 -DE/DX = 0.0 ! ! A21 A(14,15,16) 102.5886 -DE/DX = 0.0 ! ! A22 A(14,15,17) 108.6478 -DE/DX = 0.0 ! ! A23 A(14,15,18) 110.3183 -DE/DX = 0.0 ! ! A24 A(16,15,17) 112.0287 -DE/DX = 0.0 ! ! A25 A(16,15,18) 112.0965 -DE/DX = 0.0 ! ! A26 A(17,15,18) 110.8212 -DE/DX = 0.0 ! ! A27 A(13,19,20) 110.5698 -DE/DX = 0.0 ! ! A28 A(13,19,21) 102.7679 -DE/DX = 0.0 ! ! A29 A(13,19,22) 107.6295 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.2357 -DE/DX = 0.0 ! ! A31 A(20,19,22) 111.2014 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.0295 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 59.8209 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -142.5713 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -126.0425 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 31.5654 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 20.2368 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -153.0817 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -153.5295 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 33.1519 -DE/DX = 0.0 ! ! D9 D(1,2,9,12) 143.0765 -DE/DX = 0.0 ! ! D10 D(1,2,9,14) -38.1885 -DE/DX = 0.0 ! ! D11 D(6,2,9,12) -57.2941 -DE/DX = 0.0 ! ! D12 D(6,2,9,14) 121.441 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -135.5796 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 38.0849 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) 65.6277 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) -120.7078 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 11.1551 -DE/DX = 0.0 ! ! D18 D(4,3,10,13) -171.5073 -DE/DX = 0.0 ! ! D19 D(7,3,10,11) -148.8183 -DE/DX = 0.0 ! ! D20 D(7,3,10,13) 28.5194 -DE/DX = 0.0 ! ! D21 D(2,9,14,15) 178.539 -DE/DX = 0.0 ! ! D22 D(12,9,14,15) -2.6287 -DE/DX = 0.0 ! ! D23 D(3,10,13,19) 170.9177 -DE/DX = 0.0 ! ! D24 D(11,10,13,19) -11.4838 -DE/DX = 0.0 ! ! D25 D(10,13,19,20) 45.7387 -DE/DX = 0.0 ! ! D26 D(10,13,19,21) 165.7039 -DE/DX = 0.0 ! ! D27 D(10,13,19,22) -75.9004 -DE/DX = 0.0 ! ! D28 D(9,14,15,16) 168.215 -DE/DX = 0.0 ! ! D29 D(9,14,15,17) -73.0366 -DE/DX = 0.0 ! ! 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 15:36:17 2018.