Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3928. 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 02-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.16359 -0.14649 -0.40065 H -4.272 -0.70403 0.50616 H -4.51223 -0.55626 -1.32555 C -3.58473 1.07864 -0.37773 H -3.47633 1.63618 -1.28454 C -3.08295 1.66841 0.95343 H -3.19136 1.11087 1.86024 C -2.50409 2.89354 0.97635 H -2.39569 3.45108 0.06954 H -2.15545 3.30332 1.90125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0001 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -179.9999 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 179.9999 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.9999 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.163593 -0.146495 -0.400646 2 1 0 -4.271997 -0.704032 0.506162 3 1 0 -4.512233 -0.556265 -1.325545 4 6 0 -3.584730 1.078642 -0.377732 5 1 0 -3.476328 1.636181 -1.284540 6 6 0 -3.082953 1.668407 0.953432 7 1 0 -3.191356 1.110869 1.860240 8 6 0 -2.504092 2.893544 0.976346 9 1 0 -2.395691 3.451083 0.069538 10 1 0 -2.155455 3.303316 1.901246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.763659 2.509019 3.830571 2.272510 3.201062 8 C 3.727182 4.035977 4.607875 2.509019 2.763659 9 H 4.035977 4.579972 4.741818 2.691159 2.509019 10 H 4.607875 4.741818 5.555442 3.490808 3.830571 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858961 0.131277 0.000000 2 1 0 1.952104 1.197215 0.000002 3 1 0 2.735520 -0.482356 0.000003 4 6 0 0.630794 -0.441587 -0.000001 5 1 0 0.537651 -1.507525 0.000000 6 6 0 -0.630794 0.441587 -0.000001 7 1 0 -0.537651 1.507525 0.000000 8 6 0 -1.858961 -0.131277 0.000000 9 1 0 -1.952104 -1.197215 0.000001 10 1 0 -2.735520 0.482356 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 38.7833697 4.3628861 3.9217174 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.0656050718 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.598182366754E-01 A.U. after 11 cycles NFock= 10 Conv=0.15D-08 -V/T= 1.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.30008 -1.14591 -0.84223 -0.75382 -0.58170 Alpha occ. eigenvalues -- -0.57780 -0.49057 -0.48359 -0.43708 -0.42875 Alpha occ. eigenvalues -- -0.34464 Alpha virt. eigenvalues -- 0.01819 0.07597 0.13893 0.15327 0.16674 Alpha virt. eigenvalues -- 0.17902 0.17984 0.19520 0.20415 0.21007 Alpha virt. eigenvalues -- 0.21705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214615 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.886816 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886023 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139908 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872637 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139908 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872637 0.000000 0.000000 0.000000 8 C 0.000000 4.214615 0.000000 0.000000 9 H 0.000000 0.000000 0.886816 0.000000 10 H 0.000000 0.000000 0.000000 0.886023 Mulliken charges: 1 1 C -0.214615 2 H 0.113184 3 H 0.113977 4 C -0.139908 5 H 0.127363 6 C -0.139908 7 H 0.127363 8 C -0.214615 9 H 0.113184 10 H 0.113977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012545 4 C -0.012545 6 C -0.012545 8 C 0.012545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 6.906560507181D+01 E-N=-1.098675849652D+02 KE=-1.337163863613D+01 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 0.022925973 0.047494784 0.003760728 2 1 -0.004415454 -0.014324491 0.013651529 3 1 -0.007678427 -0.011241891 -0.014214129 4 6 0.003743222 -0.017913698 0.071891672 5 1 0.005588434 0.015890651 -0.011061395 6 6 -0.003743338 0.017913755 -0.071891649 7 1 -0.005588328 -0.015890699 0.011061374 8 6 -0.022926108 -0.047494722 -0.003760707 9 1 0.004415542 0.014324448 -0.013651541 10 1 0.007678484 0.011241864 0.014214118 ------------------------------------------------------------------- Cartesian Forces: Max 0.071891672 RMS 0.025170553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069538627 RMS 0.016195187 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.55910683D-02 EMin= 2.36824155D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06454130 RMS(Int)= 0.00422056 Iteration 2 RMS(Cart)= 0.00654199 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01948 0.00000 0.04896 0.04896 2.07097 R2 2.02201 0.01909 0.00000 0.04799 0.04799 2.06999 R3 2.56096 -0.02450 0.00000 -0.04338 -0.04338 2.51758 R4 2.02201 0.01822 0.00000 0.04579 0.04579 2.06780 R5 2.91018 -0.06954 0.00000 -0.22375 -0.22375 2.68642 R6 2.02201 0.01822 0.00000 0.04579 0.04579 2.06780 R7 2.56096 -0.02450 0.00000 -0.04338 -0.04338 2.51758 R8 2.02201 0.01948 0.00000 0.04896 0.04896 2.07097 R9 2.02201 0.01909 0.00000 0.04799 0.04799 2.06999 A1 2.09440 -0.00701 0.00000 -0.03774 -0.03774 2.05665 A2 2.09440 0.00435 0.00000 0.02345 0.02345 2.11785 A3 2.09440 0.00265 0.00000 0.01429 0.01429 2.10869 A4 2.09440 0.00764 0.00000 0.04256 0.04256 2.13696 A5 2.09440 0.00213 0.00000 0.00866 0.00866 2.10306 A6 2.09440 -0.00977 0.00000 -0.05123 -0.05123 2.04317 A7 2.09440 -0.00977 0.00000 -0.05123 -0.05123 2.04317 A8 2.09440 0.00213 0.00000 0.00866 0.00866 2.10306 A9 2.09440 0.00764 0.00000 0.04256 0.04256 2.13696 A10 2.09440 0.00435 0.00000 0.02345 0.02345 2.11785 A11 2.09440 0.00265 0.00000 0.01429 0.01429 2.10869 A12 2.09440 -0.00701 0.00000 -0.03774 -0.03774 2.05665 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.069539 0.000450 NO RMS Force 0.016195 0.000300 NO Maximum Displacement 0.140918 0.001800 NO RMS Displacement 0.070627 0.001200 NO Predicted change in Energy=-1.382946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.136030 -0.102930 -0.358532 2 1 0 -4.261740 -0.698882 0.552541 3 1 0 -4.495209 -0.528553 -1.301783 4 6 0 -3.565697 1.100626 -0.326155 5 1 0 -3.431181 1.710751 -1.224485 6 6 0 -3.101988 1.646424 0.901855 7 1 0 -3.236504 1.036299 1.800185 8 6 0 -2.531656 2.849980 0.934232 9 1 0 -2.405946 3.445932 0.023159 10 1 0 -2.172476 3.275603 1.877483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095908 0.000000 3 H 1.095394 1.876709 0.000000 4 C 1.332244 2.120097 2.114253 0.000000 5 H 2.129818 3.107086 2.480446 1.094232 0.000000 6 C 2.391246 2.639603 3.395233 1.421594 2.152633 7 H 2.601355 2.370354 3.695309 2.152633 3.105064 8 C 3.600685 3.966522 4.502198 2.391246 2.601355 9 H 3.966522 4.572056 4.681562 2.639603 2.370354 10 H 4.502198 4.681562 5.474890 3.395233 3.695309 6 7 8 9 10 6 C 0.000000 7 H 1.094232 0.000000 8 C 1.332244 2.129818 0.000000 9 H 2.120097 3.107086 1.095908 0.000000 10 H 2.114253 2.480446 1.095394 1.876709 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797153 0.107120 0.000000 2 1 0 1.950506 1.192246 0.000000 3 1 0 2.684677 -0.534899 0.000000 4 6 0 0.573556 -0.419840 0.000000 5 1 0 0.399761 -1.500182 0.000000 6 6 0 -0.573556 0.419840 0.000000 7 1 0 -0.399761 1.500182 0.000000 8 6 0 -1.797153 -0.107120 0.000000 9 1 0 -1.950506 -1.192246 0.000000 10 1 0 -2.684677 0.534899 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 40.4935692 4.6824163 4.1970916 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8650551936 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.000000 0.008650 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.502482258112E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 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 -0.003794331 -0.005107726 -0.008266648 2 1 -0.001844473 -0.003524758 -0.001125332 3 1 -0.001656136 -0.003790345 0.000726465 4 6 -0.010196458 -0.016378473 -0.014848293 5 1 -0.000028810 0.002257312 -0.006438661 6 6 0.010196423 0.016378487 0.014848299 7 1 0.000028828 -0.002257320 0.006438658 8 6 0.003794375 0.005107708 0.008266640 9 1 0.001844467 0.003524761 0.001125333 10 1 0.001656116 0.003790354 -0.000726462 ------------------------------------------------------------------- Cartesian Forces: Max 0.016378487 RMS 0.007224031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041779756 RMS 0.009304650 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.57D-03 DEPred=-1.38D-02 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D-01 8.5278D-01 Trust test= 6.92D-01 RLast= 2.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01525 0.01525 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14921 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16202 0.20923 0.22000 Eigenvalues --- 0.33959 0.37017 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.43507 0.53930 0.64169 RFO step: Lambda=-3.90611031D-03 EMin= 2.36824155D-03 Quartic linear search produced a step of -0.22245. Iteration 1 RMS(Cart)= 0.05058446 RMS(Int)= 0.00047151 Iteration 2 RMS(Cart)= 0.00050280 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07097 0.00119 -0.01089 0.02317 0.01228 2.08325 R2 2.06999 0.00139 -0.01067 0.02317 0.01250 2.08249 R3 2.51758 0.01456 0.00965 0.00323 0.01288 2.53046 R4 2.06780 0.00654 -0.01019 0.03287 0.02268 2.09048 R5 2.68642 0.04178 0.04977 0.01350 0.06328 2.74970 R6 2.06780 0.00654 -0.01019 0.03287 0.02268 2.09048 R7 2.51758 0.01456 0.00965 0.00323 0.01288 2.53046 R8 2.07097 0.00119 -0.01089 0.02317 0.01228 2.08325 R9 2.06999 0.00139 -0.01067 0.02317 0.01250 2.08249 A1 2.05665 -0.00547 0.00840 -0.04475 -0.03635 2.02030 A2 2.11785 0.00273 -0.00522 0.02465 0.01943 2.13728 A3 2.10869 0.00274 -0.00318 0.02010 0.01692 2.12560 A4 2.13696 -0.00839 -0.00947 -0.01021 -0.01968 2.11728 A5 2.10306 0.01278 -0.00193 0.04829 0.04637 2.14942 A6 2.04317 -0.00438 0.01140 -0.03808 -0.02669 2.01648 A7 2.04317 -0.00438 0.01140 -0.03808 -0.02669 2.01648 A8 2.10306 0.01278 -0.00193 0.04829 0.04637 2.14942 A9 2.13696 -0.00839 -0.00947 -0.01021 -0.01968 2.11728 A10 2.11785 0.00273 -0.00522 0.02465 0.01943 2.13728 A11 2.10869 0.00274 -0.00318 0.02010 0.01692 2.12560 A12 2.05665 -0.00547 0.00840 -0.04475 -0.03635 2.02030 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.041780 0.000450 NO RMS Force 0.009305 0.000300 NO Maximum Displacement 0.113181 0.001800 NO RMS Displacement 0.050610 0.001200 NO Predicted change in Energy=-2.935425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.153895 -0.134673 -0.376082 2 1 0 -4.295074 -0.758774 0.521621 3 1 0 -4.516989 -0.567610 -1.322203 4 6 0 -3.578709 1.073609 -0.328108 5 1 0 -3.446527 1.684054 -1.241146 6 6 0 -3.088979 1.673442 0.903808 7 1 0 -3.221159 1.062996 1.816846 8 6 0 -2.513792 2.881724 0.951782 9 1 0 -2.372610 3.505824 0.054079 10 1 0 -2.150694 3.314659 1.897903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102408 0.000000 3 H 1.102006 1.866943 0.000000 4 C 1.339062 2.143093 2.135929 0.000000 5 H 2.134590 3.129664 2.494484 1.106234 0.000000 6 C 2.457935 2.741607 3.466504 1.455078 2.174577 7 H 2.667085 2.479869 3.767185 2.174577 3.128550 8 C 3.681278 4.075688 4.591482 2.457935 2.667085 9 H 4.075688 4.701198 4.804724 2.741607 2.479869 10 H 4.591482 4.804724 5.571394 3.466504 3.767185 6 7 8 9 10 6 C 0.000000 7 H 1.106234 0.000000 8 C 1.339062 2.134590 0.000000 9 H 2.143093 3.129664 1.102408 0.000000 10 H 2.135929 2.494484 1.102006 1.866943 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837551 0.106584 0.000000 2 1 0 2.025437 1.192863 -0.000001 3 1 0 2.733956 -0.534412 -0.000003 4 6 0 0.601713 -0.408967 0.000001 5 1 0 0.435017 -1.502570 -0.000001 6 6 0 -0.601713 0.408967 0.000000 7 1 0 -0.435017 1.502570 0.000000 8 6 0 -1.837551 -0.106584 0.000000 9 1 0 -2.025437 -1.192863 -0.000001 10 1 0 -2.733956 0.534412 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 41.1621931 4.4547352 4.0197066 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.2830303932 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000886 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.477397124521E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 1.0036 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 0.001820592 0.004053148 -0.000484645 2 1 0.000152347 0.001510026 -0.003290980 3 1 0.000952198 0.000812417 0.003378650 4 6 -0.000914740 -0.002793234 0.002342953 5 1 -0.000670205 -0.001772224 0.000956497 6 6 0.000914851 0.002793182 -0.002342972 7 1 0.000670088 0.001772278 -0.000956477 8 6 -0.001820342 -0.004053265 0.000484603 9 1 -0.000152471 -0.001509967 0.003291001 10 1 -0.000952318 -0.000812361 -0.003378630 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053265 RMS 0.002077282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006995172 RMS 0.002311900 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.51D-03 DEPred=-2.94D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8475D-01 Trust test= 8.55D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12535 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16340 0.19953 0.22000 Eigenvalues --- 0.36163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38444 0.43220 0.53930 0.78391 RFO step: Lambda=-2.89551896D-04 EMin= 2.36824155D-03 Quartic linear search produced a step of -0.09128. Iteration 1 RMS(Cart)= 0.00655316 RMS(Int)= 0.00001843 Iteration 2 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08325 -0.00355 -0.00112 -0.00700 -0.00812 2.07513 R2 2.08249 -0.00353 -0.00114 -0.00691 -0.00805 2.07444 R3 2.53046 -0.00700 -0.00118 -0.00912 -0.01029 2.52017 R4 2.09048 -0.00185 -0.00207 -0.00120 -0.00327 2.08721 R5 2.74970 -0.00365 -0.00578 0.00131 -0.00447 2.74523 R6 2.09048 -0.00185 -0.00207 -0.00120 -0.00327 2.08721 R7 2.53046 -0.00700 -0.00118 -0.00912 -0.01029 2.52017 R8 2.08325 -0.00355 -0.00112 -0.00700 -0.00812 2.07513 R9 2.08249 -0.00353 -0.00114 -0.00691 -0.00805 2.07444 A1 2.02030 -0.00098 0.00332 -0.01037 -0.00705 2.01325 A2 2.13728 0.00049 -0.00177 0.00532 0.00354 2.14083 A3 2.12560 0.00049 -0.00154 0.00505 0.00350 2.12911 A4 2.11728 -0.00128 0.00180 -0.01075 -0.00896 2.10832 A5 2.14942 0.00038 -0.00423 0.00874 0.00451 2.15393 A6 2.01648 0.00090 0.00244 0.00201 0.00445 2.02093 A7 2.01648 0.00090 0.00244 0.00201 0.00445 2.02093 A8 2.14942 0.00038 -0.00423 0.00874 0.00451 2.15393 A9 2.11728 -0.00128 0.00180 -0.01075 -0.00896 2.10832 A10 2.13728 0.00049 -0.00177 0.00532 0.00354 2.14083 A11 2.12560 0.00049 -0.00154 0.00505 0.00350 2.12911 A12 2.02030 -0.00098 0.00332 -0.01037 -0.00705 2.01325 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006995 0.000450 NO RMS Force 0.002312 0.000300 NO Maximum Displacement 0.014983 0.001800 NO RMS Displacement 0.006557 0.001200 NO Predicted change in Energy=-1.715306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.152028 -0.130709 -0.376054 2 1 0 -4.295112 -0.756440 0.514920 3 1 0 -4.514324 -0.563603 -1.317538 4 6 0 -3.578909 1.072438 -0.326058 5 1 0 -3.450395 1.676126 -1.242013 6 6 0 -3.088775 1.674611 0.901757 7 1 0 -3.217291 1.070924 1.817713 8 6 0 -2.515657 2.877759 0.951754 9 1 0 -2.372574 3.503490 0.060780 10 1 0 -2.153364 3.310654 1.893238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098110 0.000000 3 H 1.097747 1.855571 0.000000 4 C 1.333615 2.136583 2.129475 0.000000 5 H 2.122929 3.117329 2.480733 1.104504 0.000000 6 C 2.454076 2.741332 3.459344 1.452712 2.174057 7 H 2.670256 2.489624 3.766135 2.174057 3.127704 8 C 3.673100 4.069974 4.581193 2.454076 2.670256 9 H 4.069974 4.695679 4.798761 2.741332 2.489624 10 H 4.581193 4.798761 5.558155 3.459344 3.766135 6 7 8 9 10 6 C 0.000000 7 H 1.104504 0.000000 8 C 1.333615 2.122929 0.000000 9 H 2.136583 3.117329 1.098110 0.000000 10 H 2.129475 2.480733 1.097747 1.855571 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.833453 0.106614 0.000000 2 1 0 2.025178 1.187857 0.000001 3 1 0 2.728191 -0.529383 0.000003 4 6 0 0.602293 -0.406001 -0.000001 5 1 0 0.444898 -1.499233 0.000001 6 6 0 -0.602293 0.406001 0.000000 7 1 0 -0.444898 1.499233 0.000000 8 6 0 -1.833453 -0.106614 0.000000 9 1 0 -2.025178 -1.187857 0.000001 10 1 0 -2.728191 0.529383 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 41.5435591 4.4702010 4.0359245 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.3779520267 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000411 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.475718691310E-01 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 1.0036 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 -0.000529027 -0.001099150 -0.000076628 2 1 -0.000154150 -0.000195893 -0.000368725 3 1 -0.000042508 -0.000215582 0.000346412 4 6 0.001159620 0.002122465 0.000968782 5 1 -0.000058547 -0.000151585 0.000073751 6 6 -0.001159749 -0.002122405 -0.000968760 7 1 0.000058671 0.000151526 -0.000073772 8 6 0.000528821 0.001099246 0.000076663 9 1 0.000154256 0.000195843 0.000368707 10 1 0.000042613 0.000215533 -0.000346429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122465 RMS 0.000760711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678412 RMS 0.000491676 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.68D-04 DEPred=-1.72D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 8.4853D-01 9.0220D-02 Trust test= 9.79D-01 RLast= 3.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11368 0.15772 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.20148 0.22000 Eigenvalues --- 0.34650 0.36723 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.50409 0.53930 0.85637 RFO step: Lambda=-2.03947860D-05 EMin= 2.36824155D-03 Quartic linear search produced a step of -0.02203. Iteration 1 RMS(Cart)= 0.00236262 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000299 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 2.07513 -0.00017 0.00018 -0.00103 -0.00085 2.07428 R2 2.07444 -0.00020 0.00018 -0.00110 -0.00092 2.07352 R3 2.52017 0.00168 0.00023 0.00215 0.00238 2.52254 R4 2.08721 -0.00015 0.00007 -0.00040 -0.00033 2.08688 R5 2.74523 -0.00111 0.00010 -0.00391 -0.00381 2.74142 R6 2.08721 -0.00015 0.00007 -0.00040 -0.00033 2.08688 R7 2.52017 0.00168 0.00023 0.00215 0.00238 2.52254 R8 2.07513 -0.00017 0.00018 -0.00103 -0.00085 2.07428 R9 2.07444 -0.00020 0.00018 -0.00110 -0.00092 2.07352 A1 2.01325 -0.00053 0.00016 -0.00444 -0.00428 2.00897 A2 2.14083 0.00032 -0.00008 0.00258 0.00250 2.14333 A3 2.12911 0.00021 -0.00008 0.00186 0.00178 2.13088 A4 2.10832 -0.00013 0.00020 -0.00179 -0.00160 2.10673 A5 2.15393 0.00007 -0.00010 0.00127 0.00117 2.15511 A6 2.02093 0.00007 -0.00010 0.00052 0.00042 2.02135 A7 2.02093 0.00007 -0.00010 0.00052 0.00042 2.02135 A8 2.15393 0.00007 -0.00010 0.00127 0.00117 2.15511 A9 2.10832 -0.00013 0.00020 -0.00179 -0.00160 2.10673 A10 2.14083 0.00032 -0.00008 0.00258 0.00250 2.14333 A11 2.12911 0.00021 -0.00008 0.00186 0.00178 2.13088 A12 2.01325 -0.00053 0.00016 -0.00444 -0.00428 2.00897 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.005914 0.001800 NO RMS Displacement 0.002362 0.001200 NO Predicted change in Energy=-1.027057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.152440 -0.131574 -0.376080 2 1 0 -4.296988 -0.759570 0.512507 3 1 0 -4.514909 -0.565198 -1.316592 4 6 0 -3.578661 1.072609 -0.325047 5 1 0 -3.450566 1.675523 -1.241360 6 6 0 -3.089026 1.674442 0.900748 7 1 0 -3.217119 1.071527 1.817060 8 6 0 -2.515247 2.878624 0.951781 9 1 0 -2.370697 3.506620 0.063193 10 1 0 -2.152774 3.312247 1.892291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097661 0.000000 3 H 1.097258 1.852261 0.000000 4 C 1.334872 2.138777 2.131228 0.000000 5 H 2.122954 3.118037 2.481797 1.104329 0.000000 6 C 2.454146 2.744871 3.459151 1.450696 2.172404 7 H 2.670607 2.494172 3.766019 2.172404 3.126219 8 C 3.674902 4.074803 4.583020 2.454146 2.670607 9 H 4.074803 4.702430 4.804285 2.744871 2.494172 10 H 4.583020 4.804285 5.559784 3.459151 3.766019 6 7 8 9 10 6 C 0.000000 7 H 1.104329 0.000000 8 C 1.334872 2.122954 0.000000 9 H 2.138777 3.118037 1.097661 0.000000 10 H 2.131228 2.481797 1.097258 1.852261 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834394 0.105941 0.000000 2 1 0 2.030176 1.186001 -0.000001 3 1 0 2.729024 -0.529365 -0.000002 4 6 0 0.601397 -0.405526 0.000001 5 1 0 0.444326 -1.498628 -0.000001 6 6 0 -0.601397 0.405526 0.000000 7 1 0 -0.444326 1.498628 0.000000 8 6 0 -1.834394 -0.105941 0.000000 9 1 0 -2.030176 -1.186001 0.000000 10 1 0 -2.729024 0.529365 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6301817 4.4660110 4.0333233 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.3717309188 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000234 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.475628789709E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 1.0036 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 0.000152880 0.000301616 0.000065865 2 1 -0.000021441 -0.000079188 0.000093632 3 1 -0.000045560 -0.000053070 -0.000121509 4 6 -0.000088476 -0.000054501 -0.000373756 5 1 -0.000052899 -0.000078731 -0.000093560 6 6 0.000088615 0.000054436 0.000373732 7 1 0.000052776 0.000078788 0.000093581 8 6 -0.000152707 -0.000301698 -0.000065894 9 1 0.000021346 0.000079232 -0.000093616 10 1 0.000045466 0.000053114 0.000121525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373756 RMS 0.000146533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366513 RMS 0.000109945 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.99D-06 DEPred=-1.03D-05 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-03 DXNew= 8.4853D-01 2.8920D-02 Trust test= 8.75D-01 RLast= 9.64D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11003 0.15213 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.20285 0.22000 Eigenvalues --- 0.36072 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.38925 0.53930 0.54796 0.85746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.48862370D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88866 0.11134 Iteration 1 RMS(Cart)= 0.00045556 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07428 0.00012 0.00009 0.00018 0.00028 2.07456 R2 2.07352 0.00014 0.00010 0.00021 0.00031 2.07383 R3 2.52254 -0.00019 -0.00026 0.00004 -0.00022 2.52232 R4 2.08688 0.00003 0.00004 -0.00003 0.00001 2.08689 R5 2.74142 0.00037 0.00042 0.00027 0.00070 2.74211 R6 2.08688 0.00003 0.00004 -0.00003 0.00001 2.08689 R7 2.52254 -0.00019 -0.00026 0.00004 -0.00022 2.52232 R8 2.07428 0.00012 0.00009 0.00018 0.00028 2.07456 R9 2.07352 0.00014 0.00010 0.00021 0.00031 2.07383 A1 2.00897 -0.00001 0.00048 -0.00055 -0.00007 2.00890 A2 2.14333 0.00002 -0.00028 0.00041 0.00013 2.14346 A3 2.13088 -0.00001 -0.00020 0.00014 -0.00006 2.13082 A4 2.10673 -0.00007 0.00018 -0.00061 -0.00043 2.10629 A5 2.15511 -0.00012 -0.00013 -0.00049 -0.00063 2.15448 A6 2.02135 0.00020 -0.00005 0.00110 0.00106 2.02241 A7 2.02135 0.00020 -0.00005 0.00110 0.00106 2.02241 A8 2.15511 -0.00012 -0.00013 -0.00049 -0.00063 2.15448 A9 2.10673 -0.00007 0.00018 -0.00061 -0.00043 2.10629 A10 2.14333 0.00002 -0.00028 0.00041 0.00013 2.14346 A11 2.13088 -0.00001 -0.00020 0.00014 -0.00006 2.13082 A12 2.00897 -0.00001 0.00048 -0.00055 -0.00007 2.00890 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001301 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-5.684628D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0973 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3349 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.1043 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4507 -DE/DX = 0.0004 ! ! R6 R(6,7) 1.1043 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -DE/DX = -0.0002 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0001 ! ! R9 R(8,10) 1.0973 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 115.1054 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.8038 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.0907 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.7065 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 123.4785 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 115.815 -DE/DX = 0.0002 ! ! A7 A(4,6,7) 115.815 -DE/DX = 0.0002 ! ! A8 A(4,6,8) 123.4785 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 120.7065 -DE/DX = -0.0001 ! ! A10 A(6,8,9) 122.8038 -DE/DX = 0.0 ! ! A11 A(6,8,10) 122.0907 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.1054 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0002 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0002 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -180.0001 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0001 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0001 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.152440 -0.131574 -0.376080 2 1 0 -4.296988 -0.759570 0.512507 3 1 0 -4.514909 -0.565198 -1.316592 4 6 0 -3.578661 1.072609 -0.325047 5 1 0 -3.450566 1.675523 -1.241360 6 6 0 -3.089026 1.674442 0.900748 7 1 0 -3.217119 1.071527 1.817060 8 6 0 -2.515247 2.878624 0.951781 9 1 0 -2.370697 3.506620 0.063193 10 1 0 -2.152774 3.312247 1.892291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097661 0.000000 3 H 1.097258 1.852261 0.000000 4 C 1.334872 2.138777 2.131228 0.000000 5 H 2.122954 3.118037 2.481797 1.104329 0.000000 6 C 2.454146 2.744871 3.459151 1.450696 2.172404 7 H 2.670607 2.494172 3.766019 2.172404 3.126219 8 C 3.674902 4.074803 4.583020 2.454146 2.670607 9 H 4.074803 4.702430 4.804285 2.744871 2.494172 10 H 4.583020 4.804285 5.559784 3.459151 3.766019 6 7 8 9 10 6 C 0.000000 7 H 1.104329 0.000000 8 C 1.334872 2.122954 0.000000 9 H 2.138777 3.118037 1.097661 0.000000 10 H 2.131228 2.481797 1.097258 1.852261 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834394 0.105941 0.000000 2 1 0 2.030176 1.186001 -0.000001 3 1 0 2.729024 -0.529365 -0.000002 4 6 0 0.601397 -0.405526 0.000001 5 1 0 0.444326 -1.498628 -0.000001 6 6 0 -0.601397 0.405526 0.000000 7 1 0 -0.444326 1.498628 0.000000 8 6 0 -1.834394 -0.105941 0.000000 9 1 0 -2.030176 -1.186001 0.000000 10 1 0 -2.729024 0.529365 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6301817 4.4660110 4.0333233 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32293 -1.14301 -0.85219 -0.74121 -0.58471 Alpha occ. eigenvalues -- -0.57424 -0.49236 -0.47413 -0.44263 -0.42975 Alpha occ. eigenvalues -- -0.34297 Alpha virt. eigenvalues -- 0.01641 0.08498 0.13788 0.15224 0.15813 Alpha virt. eigenvalues -- 0.17423 0.17905 0.19701 0.20183 0.21014 Alpha virt. eigenvalues -- 0.22097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208541 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888315 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137201 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137201 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.878984 0.000000 0.000000 0.000000 8 C 0.000000 4.208541 0.000000 0.000000 9 H 0.000000 0.000000 0.888315 0.000000 10 H 0.000000 0.000000 0.000000 0.886958 Mulliken charges: 1 1 C -0.208541 2 H 0.111685 3 H 0.113042 4 C -0.137201 5 H 0.121016 6 C -0.137201 7 H 0.121016 8 C -0.208541 9 H 0.111685 10 H 0.113042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016186 4 C -0.016186 6 C -0.016186 8 C 0.016186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 6.937173091876D+01 E-N=-1.104606269858D+02 KE=-1.338743934195D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RAM1|ZDO|C4H6|XJ1213|02-Mar-2016|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.1524395954,-0.131573774,-0.376080335|H,-4.29698838 63,-0.7595696605,0.5125066079|H,-4.5149089172,-0.5651984337,-1.3165915 629|C,-3.5786610289,1.0726089184,-0.3250471782|H,-3.4505664853,1.67552 32395,-1.2413602265|C,-3.0890262563,1.6744419769,0.9007475464|H,-3.217 1185918,1.0715266192,1.8170602214|C,-2.5152465994,2.8786241575,0.95178 05197|H,-2.3706970014,3.506619666,0.0631934409|H,-2.152774377,3.312247 4549,1.8922912577||Version=EM64W-G09RevD.01|State=1-A|HF=0.0475629|RMS D=7.551e-009|RMSF=1.465e-004|Dipole=0.0000016,-0.0000008,-0.0000003|PG =C01 [X(C4H6)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 14:30:52 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1524395954,-0.131573774,-0.376080335 H,0,-4.2969883863,-0.7595696605,0.5125066079 H,0,-4.5149089172,-0.5651984337,-1.3165915629 C,0,-3.5786610289,1.0726089184,-0.3250471782 H,0,-3.4505664853,1.6755232395,-1.2413602265 C,0,-3.0890262563,1.6744419769,0.9007475464 H,0,-3.2171185918,1.0715266192,1.8170602214 C,0,-2.5152465994,2.8786241575,0.9517805197 H,0,-2.3706970014,3.506619666,0.0631934409 H,0,-2.152774377,3.3122474549,1.8922912577 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0973 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1043 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4507 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1043 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3349 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0973 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.1054 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.8038 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.0907 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.7065 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4785 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.815 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 115.815 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 123.4785 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.7065 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 122.8038 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 122.0907 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 115.1054 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9998 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.152440 -0.131574 -0.376080 2 1 0 -4.296988 -0.759570 0.512507 3 1 0 -4.514909 -0.565198 -1.316592 4 6 0 -3.578661 1.072609 -0.325047 5 1 0 -3.450566 1.675523 -1.241360 6 6 0 -3.089026 1.674442 0.900748 7 1 0 -3.217119 1.071527 1.817060 8 6 0 -2.515247 2.878624 0.951781 9 1 0 -2.370697 3.506620 0.063193 10 1 0 -2.152774 3.312247 1.892291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097661 0.000000 3 H 1.097258 1.852261 0.000000 4 C 1.334872 2.138777 2.131228 0.000000 5 H 2.122954 3.118037 2.481797 1.104329 0.000000 6 C 2.454146 2.744871 3.459151 1.450696 2.172404 7 H 2.670607 2.494172 3.766019 2.172404 3.126219 8 C 3.674902 4.074803 4.583020 2.454146 2.670607 9 H 4.074803 4.702430 4.804285 2.744871 2.494172 10 H 4.583020 4.804285 5.559784 3.459151 3.766019 6 7 8 9 10 6 C 0.000000 7 H 1.104329 0.000000 8 C 1.334872 2.122954 0.000000 9 H 2.138777 3.118037 1.097661 0.000000 10 H 2.131228 2.481797 1.097258 1.852261 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834394 0.105941 0.000000 2 1 0 2.030176 1.186001 -0.000001 3 1 0 2.729024 -0.529365 -0.000002 4 6 0 0.601397 -0.405526 0.000001 5 1 0 0.444326 -1.498628 -0.000001 6 6 0 -0.601397 0.405526 0.000000 7 1 0 -0.444326 1.498628 0.000000 8 6 0 -1.834394 -0.105941 0.000000 9 1 0 -2.030176 -1.186001 0.000000 10 1 0 -2.729024 0.529365 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6301817 4.4660110 4.0333233 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.3717309188 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.475628789711E-01 A.U. after 2 cycles NFock= 1 Conv=0.83D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=5.08D-01 Max=4.96D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.47D-02 Max=2.29D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=4.94D-03 Max=2.01D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.52D-04 Max=2.70D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=5.08D-05 Max=2.25D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=5.22D-06 Max=3.01D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 31 RMS=6.07D-07 Max=2.11D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 3 RMS=6.32D-08 Max=2.47D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=2.66D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 38.67 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32293 -1.14301 -0.85219 -0.74121 -0.58471 Alpha occ. eigenvalues -- -0.57424 -0.49236 -0.47413 -0.44263 -0.42975 Alpha occ. eigenvalues -- -0.34297 Alpha virt. eigenvalues -- 0.01641 0.08498 0.13788 0.15224 0.15813 Alpha virt. eigenvalues -- 0.17423 0.17905 0.19701 0.20183 0.21014 Alpha virt. eigenvalues -- 0.22097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208541 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888315 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137201 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137201 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.878984 0.000000 0.000000 0.000000 8 C 0.000000 4.208541 0.000000 0.000000 9 H 0.000000 0.000000 0.888315 0.000000 10 H 0.000000 0.000000 0.000000 0.886958 Mulliken charges: 1 1 C -0.208541 2 H 0.111685 3 H 0.113042 4 C -0.137201 5 H 0.121016 6 C -0.137201 7 H 0.121016 8 C -0.208541 9 H 0.111685 10 H 0.113042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016186 4 C -0.016186 6 C -0.016186 8 C 0.016186 APT charges: 1 1 C -0.191459 2 H 0.097406 3 H 0.102310 4 C -0.092338 5 H 0.084080 6 C -0.092338 7 H 0.084080 8 C -0.191459 9 H 0.097406 10 H 0.102310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008257 4 C -0.008258 6 C -0.008258 8 C 0.008257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 6.937173091876D+01 E-N=-1.104606269813D+02 KE=-1.338743934302D+01 Exact polarizability: 75.878 11.328 33.245 0.000 0.000 6.898 Approx polarizability: 51.639 10.019 21.871 0.000 0.000 5.040 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 --- -30.3431 -8.5940 -0.0060 -0.0008 -0.0002 8.9765 Low frequencies --- 87.5229 324.1937 488.5165 Diagonal vibrational polarizability: 0.3891365 0.1493207 4.8415839 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 -- 87.5229 324.1937 488.5165 Red. masses -- 2.2823 2.1938 1.1078 Frc consts -- 0.0103 0.1358 0.1558 IR Inten -- 0.1285 0.5259 7.8344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.06 0.13 0.00 0.00 0.00 0.03 2 1 0.00 0.00 0.45 -0.38 0.20 0.00 0.00 0.00 -0.40 3 1 0.00 0.00 0.18 0.14 0.41 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.18 0.06 -0.17 0.00 0.00 0.00 -0.06 5 1 0.00 0.00 -0.45 0.20 -0.18 0.00 0.00 0.00 0.22 6 6 0.00 0.00 -0.18 0.06 -0.17 0.00 0.00 0.00 -0.06 7 1 0.00 0.00 -0.45 0.20 -0.18 0.00 0.00 0.00 0.22 8 6 0.00 0.00 0.16 -0.06 0.13 0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.45 -0.38 0.20 0.00 0.00 0.00 -0.40 10 1 0.00 0.00 0.18 0.14 0.41 0.00 0.00 0.00 0.54 4 5 6 A A A Frequencies -- 537.9865 701.4215 951.3379 Red. masses -- 2.6308 1.3019 1.1569 Frc consts -- 0.4486 0.3774 0.6169 IR Inten -- 0.0000 0.0000 33.8658 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 2 1 0.53 -0.08 0.00 0.00 0.00 0.40 0.00 0.00 -0.24 3 1 0.02 -0.28 0.00 0.00 0.00 -0.55 0.00 0.00 0.20 4 6 0.11 0.16 0.00 0.00 0.00 0.12 0.00 0.00 0.08 5 1 0.22 0.12 0.00 0.00 0.00 0.14 0.00 0.00 -0.63 6 6 -0.11 -0.16 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 1 -0.22 -0.12 0.00 0.00 0.00 -0.14 0.00 0.00 -0.63 8 6 -0.19 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 1 -0.53 0.08 0.00 0.00 0.00 -0.40 0.00 0.00 -0.24 10 1 -0.02 0.28 0.00 0.00 0.00 0.55 0.00 0.00 0.20 7 8 9 A A A Frequencies -- 962.5475 990.8032 1002.9958 Red. masses -- 1.5731 1.4165 1.2626 Frc consts -- 0.8587 0.8193 0.7484 IR Inten -- 0.0000 0.0000 1.5652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.08 0.00 0.00 0.00 -0.01 0.04 -0.09 0.00 2 1 0.36 -0.04 0.00 0.00 0.00 -0.25 -0.43 0.03 0.00 3 1 -0.43 -0.40 0.00 0.00 0.00 0.00 0.30 0.32 0.00 4 6 -0.06 0.04 0.00 0.00 0.00 0.14 -0.01 0.05 0.00 5 1 0.02 0.02 0.00 0.00 0.00 -0.65 -0.31 0.09 0.00 6 6 0.06 -0.04 0.00 0.00 0.00 -0.14 -0.01 0.05 0.00 7 1 -0.02 -0.02 0.00 0.00 0.00 0.65 -0.31 0.09 0.00 8 6 0.12 -0.08 0.00 0.00 0.00 0.01 0.04 -0.09 0.00 9 1 -0.36 0.04 0.00 0.00 0.00 0.25 -0.43 0.03 0.00 10 1 0.43 0.40 0.00 0.00 0.00 0.00 0.30 0.32 0.00 10 11 12 A A A Frequencies -- 1051.1793 1052.9199 1291.3418 Red. masses -- 1.3279 1.3924 1.1130 Frc consts -- 0.8645 0.9095 1.0935 IR Inten -- 102.6434 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.12 -0.01 -0.02 0.00 2 1 0.00 0.00 0.51 0.00 0.00 -0.49 -0.01 -0.03 0.00 3 1 0.00 0.00 0.47 0.00 0.00 -0.49 -0.02 -0.04 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.01 -0.06 0.00 5 1 0.00 0.00 0.06 0.00 0.00 0.05 0.68 -0.16 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.05 -0.01 0.06 0.00 7 1 0.00 0.00 0.06 0.00 0.00 -0.05 -0.68 0.16 0.00 8 6 0.00 0.00 -0.12 0.00 0.00 -0.12 0.01 0.02 0.00 9 1 0.00 0.00 0.51 0.00 0.00 0.49 0.01 0.03 0.00 10 1 0.00 0.00 0.47 0.00 0.00 0.49 0.02 0.04 0.00 13 14 15 A A A Frequencies -- 1302.6246 1324.6105 1402.4835 Red. masses -- 1.2037 2.0721 1.0635 Frc consts -- 1.2034 2.1421 1.2325 IR Inten -- 0.0883 0.0000 3.3442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.04 0.08 0.00 0.02 0.01 0.00 2 1 -0.15 -0.02 0.00 0.60 -0.03 0.00 -0.49 0.09 0.00 3 1 0.08 0.08 0.00 0.12 0.15 0.00 -0.29 -0.41 0.00 4 6 -0.04 0.06 0.00 0.06 -0.19 0.00 0.04 0.01 0.00 5 1 0.67 -0.04 0.00 -0.20 -0.13 0.00 0.01 0.02 0.00 6 6 -0.04 0.06 0.00 -0.06 0.19 0.00 0.04 0.01 0.00 7 1 0.67 -0.04 0.00 0.20 0.13 0.00 0.01 0.02 0.00 8 6 -0.01 -0.06 0.00 -0.04 -0.08 0.00 0.02 0.01 0.00 9 1 -0.15 -0.02 0.00 -0.60 0.03 0.00 -0.49 0.09 0.00 10 1 0.08 0.08 0.00 -0.12 -0.15 0.00 -0.29 -0.41 0.00 16 17 18 A A A Frequencies -- 1444.0674 1831.3803 1875.0199 Red. masses -- 1.4648 8.3624 9.3150 Frc consts -- 1.7997 16.5249 19.2949 IR Inten -- 0.0000 0.0285 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.00 -0.38 -0.14 0.00 0.32 0.13 0.00 2 1 0.40 -0.12 0.00 0.07 -0.24 0.00 -0.03 0.21 0.00 3 1 0.29 0.46 0.00 -0.15 0.20 0.00 0.14 -0.12 0.00 4 6 -0.08 0.08 0.00 0.39 0.13 0.00 -0.51 -0.05 0.00 5 1 0.11 0.04 0.00 -0.01 0.20 0.00 0.13 -0.16 0.00 6 6 0.08 -0.08 0.00 0.39 0.13 0.00 0.51 0.05 0.00 7 1 -0.11 -0.04 0.00 -0.01 0.20 0.00 -0.13 0.16 0.00 8 6 0.08 0.05 0.00 -0.38 -0.14 0.00 -0.32 -0.13 0.00 9 1 -0.40 0.12 0.00 0.07 -0.24 0.00 0.03 -0.21 0.00 10 1 -0.29 -0.46 0.00 -0.15 0.20 0.00 -0.14 0.12 0.00 19 20 21 A A A Frequencies -- 3141.3695 3158.3738 3180.7347 Red. masses -- 1.0732 1.0842 1.1041 Frc consts -- 6.2397 6.3721 6.5813 IR Inten -- 0.0000 9.2572 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 0.03 0.00 0.02 -0.06 0.00 2 1 -0.03 -0.17 0.00 -0.06 -0.29 0.00 0.11 0.48 0.00 3 1 0.11 -0.07 0.00 0.20 -0.13 0.00 -0.38 0.25 0.00 4 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 5 1 0.10 0.66 0.00 0.08 0.59 0.00 0.04 0.21 0.00 6 6 0.01 0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 7 1 -0.10 -0.66 0.00 0.08 0.59 0.00 -0.04 -0.21 0.00 8 6 0.00 -0.02 0.00 -0.01 0.03 0.00 -0.02 0.06 0.00 9 1 0.03 0.17 0.00 -0.06 -0.29 0.00 -0.11 -0.48 0.00 10 1 -0.11 0.07 0.00 0.20 -0.13 0.00 0.38 -0.25 0.00 22 23 24 A A A Frequencies -- 3184.6790 3216.1446 3217.5478 Red. masses -- 1.1023 1.0541 1.0533 Frc consts -- 6.5871 6.4240 6.4246 IR Inten -- 29.1854 81.5342 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 2 1 -0.10 -0.42 0.00 -0.07 -0.47 0.00 0.07 0.47 0.00 3 1 0.34 -0.22 0.00 -0.42 0.31 0.00 0.42 -0.31 0.00 4 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 -0.38 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.38 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 8 6 -0.02 0.05 0.00 0.04 0.01 0.00 0.04 0.01 0.00 9 1 -0.10 -0.42 0.00 -0.07 -0.47 0.00 -0.07 -0.47 0.00 10 1 0.34 -0.22 0.00 -0.42 0.31 0.00 -0.42 0.31 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 43.35175 404.10586 447.45761 X 0.99998 0.00584 0.00000 Y -0.00584 0.99998 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.99793 0.21433 0.19357 Rotational constants (GHZ): 41.63018 4.46601 4.03332 Zero-point vibrational energy 225626.5 (Joules/Mol) 53.92602 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.93 466.44 702.87 774.04 1009.19 (Kelvin) 1368.76 1384.89 1425.54 1443.09 1512.41 1514.91 1857.95 1874.18 1905.82 2017.86 2077.69 2634.94 2697.73 4519.72 4544.19 4576.36 4582.04 4627.31 4629.33 Zero-point correction= 0.085937 (Hartree/Particle) Thermal correction to Energy= 0.090731 Thermal correction to Enthalpy= 0.091676 Thermal correction to Gibbs Free Energy= 0.059031 Sum of electronic and zero-point Energies= 0.133499 Sum of electronic and thermal Energies= 0.138294 Sum of electronic and thermal Enthalpies= 0.139238 Sum of electronic and thermal Free Energies= 0.106594 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.935 15.751 68.706 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.576 Vibrational 55.157 9.789 7.247 Vibration 1 0.601 1.958 3.715 Vibration 2 0.709 1.627 1.289 Vibration 3 0.844 1.276 0.687 Vibration 4 0.893 1.166 0.570 Q Log10(Q) Ln(Q) Total Bot 0.704237D-27 -27.152281 -62.520437 Total V=0 0.237531D+13 12.375721 28.496151 Vib (Bot) 0.142277D-38 -38.846866 -89.448215 Vib (Bot) 1 0.235016D+01 0.371097 0.854483 Vib (Bot) 2 0.578386D+00 -0.237782 -0.547514 Vib (Bot) 3 0.339846D+00 -0.468717 -1.079262 Vib (Bot) 4 0.295057D+00 -0.530095 -1.220588 Vib (V=0) 0.479884D+01 0.681136 1.568373 Vib (V=0) 1 0.290276D+01 0.462811 1.065661 Vib (V=0) 2 0.126455D+01 0.101935 0.234713 Vib (V=0) 3 0.110456D+01 0.043190 0.099449 Vib (V=0) 4 0.108057D+01 0.033652 0.077486 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.316937D+05 4.500973 10.363874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152881 0.000301617 0.000065864 2 1 -0.000021442 -0.000079188 0.000093632 3 1 -0.000045559 -0.000053070 -0.000121509 4 6 -0.000088478 -0.000054501 -0.000373756 5 1 -0.000052898 -0.000078731 -0.000093560 6 6 0.000088614 0.000054437 0.000373733 7 1 0.000052776 0.000078788 0.000093581 8 6 -0.000152707 -0.000301698 -0.000065894 9 1 0.000021346 0.000079233 -0.000093616 10 1 0.000045466 0.000053114 0.000121525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373756 RMS 0.000146533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000366513 RMS 0.000109945 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00168 0.02011 0.02212 0.02693 0.02885 Eigenvalues --- 0.04902 0.05049 0.09902 0.09926 0.11288 Eigenvalues --- 0.11580 0.12288 0.12334 0.16254 0.16384 Eigenvalues --- 0.35459 0.35475 0.35927 0.35981 0.37657 Eigenvalues --- 0.37660 0.52605 0.82304 0.84551 Angle between quadratic step and forces= 32.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050031 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07428 0.00012 0.00000 0.00033 0.00033 2.07461 R2 2.07352 0.00014 0.00000 0.00041 0.00041 2.07393 R3 2.52254 -0.00019 0.00000 -0.00022 -0.00022 2.52232 R4 2.08688 0.00003 0.00000 -0.00004 -0.00004 2.08684 R5 2.74142 0.00037 0.00000 0.00074 0.00074 2.74216 R6 2.08688 0.00003 0.00000 -0.00004 -0.00004 2.08684 R7 2.52254 -0.00019 0.00000 -0.00022 -0.00022 2.52232 R8 2.07428 0.00012 0.00000 0.00033 0.00033 2.07461 R9 2.07352 0.00014 0.00000 0.00041 0.00041 2.07393 A1 2.00897 -0.00001 0.00000 -0.00023 -0.00023 2.00874 A2 2.14333 0.00002 0.00000 0.00023 0.00023 2.14356 A3 2.13088 -0.00001 0.00000 0.00001 0.00001 2.13089 A4 2.10673 -0.00007 0.00000 -0.00046 -0.00046 2.10627 A5 2.15511 -0.00012 0.00000 -0.00078 -0.00078 2.15433 A6 2.02135 0.00020 0.00000 0.00123 0.00123 2.02259 A7 2.02135 0.00020 0.00000 0.00123 0.00123 2.02259 A8 2.15511 -0.00012 0.00000 -0.00078 -0.00078 2.15433 A9 2.10673 -0.00007 0.00000 -0.00046 -0.00046 2.10627 A10 2.14333 0.00002 0.00000 0.00023 0.00023 2.14356 A11 2.13088 -0.00001 0.00000 0.00001 0.00001 2.13089 A12 2.00897 -0.00001 0.00000 -0.00023 -0.00023 2.00874 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-6.545360D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0973 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3349 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.1043 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4507 -DE/DX = 0.0004 ! ! R6 R(6,7) 1.1043 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -DE/DX = -0.0002 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0001 ! ! R9 R(8,10) 1.0973 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 115.1054 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.8038 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.0907 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.7065 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 123.4785 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 115.815 -DE/DX = 0.0002 ! ! A7 A(4,6,7) 115.815 -DE/DX = 0.0002 ! ! A8 A(4,6,8) 123.4785 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 120.7065 -DE/DX = -0.0001 ! ! A10 A(6,8,9) 122.8038 -DE/DX = 0.0 ! ! A11 A(6,8,10) 122.0907 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.1054 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9998 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0002 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 179.9999 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0001 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0001 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RAM1|ZDO|C4H6|XJ1213|02-Mar-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-4.1524395954,-0.131573774,-0.376080335|H,-4.296 9883863,-0.7595696605,0.5125066079|H,-4.5149089172,-0.5651984337,-1.31 65915629|C,-3.5786610289,1.0726089184,-0.3250471782|H,-3.4505664853,1. 6755232395,-1.2413602265|C,-3.0890262563,1.6744419769,0.9007475464|H,- 3.2171185918,1.0715266192,1.8170602214|C,-2.5152465994,2.8786241575,0. 9517805197|H,-2.3706970014,3.506619666,0.0631934409|H,-2.152774377,3.3 122474549,1.8922912577||Version=EM64W-G09RevD.01|State=1-A|HF=0.047562 9|RMSD=8.294e-010|RMSF=1.465e-004|ZeroPoint=0.0859366|Thermal=0.090731 4|Dipole=0.0000016,-0.0000008,-0.0000003|DipoleDeriv=-0.2763733,0.0481 892,0.0130313,0.0536746,-0.1738629,-0.0359938,-0.0021985,-0.0684445,-0 .1241398,0.1379129,-0.0290939,-0.0222965,-0.0162265,0.1219242,-0.00322 91,-0.0580276,-0.0793625,0.0323823,0.1415517,-0.0113916,0.0038411,-0.0 225559,0.0865034,0.0324472,0.0348414,0.0985006,0.0788739,-0.1207051,0. 0338466,0.0280397,0.0201949,-0.1077811,0.0263246,0.065946,0.1070926,-0 .0485287,0.1176131,-0.0415495,-0.0226152,-0.0350865,0.0732163,-0.01954 83,-0.0405616,-0.0577865,0.0614112,-0.1207058,0.0338456,0.0280396,0.02 01947,-0.1077804,0.0263247,0.0659464,0.1070927,-0.0485288,0.1176131,-0 .0415493,-0.0226154,-0.0350865,0.0732162,-0.0195483,-0.0405616,-0.0577 865,0.0614113,-0.2763724,0.0481901,0.0130316,0.0536749,-0.1738637,-0.0 359941,-0.0021983,-0.0684448,-0.1241399,0.1379125,-0.0290943,-0.022296 5,-0.0162265,0.1219245,-0.003229,-0.0580278,-0.0793623,0.0323824,0.141 5516,-0.0113918,0.0038409,-0.0225559,0.0865036,0.0324473,0.0348415,0.0 985006,0.0788739|Polar=21.0572878,27.6036154,63.4378442,7.1275923,6.31 77382,31.5256081|HyperPolar=-0.0000285,-0.0000529,-0.0000296,0.0000795 ,0.0000117,-0.0000017,0.0000135,0.0000431,-0.0000196,-0.0000227|PG=C01 [X(C4H6)]|NImag=0||0.29404495,0.32153194,0.81772752,0.07129893,-0.004 27946,0.56482621,-0.04724951,-0.01821207,0.02864525,0.03418254,-0.0188 2313,-0.12896438,0.12582814,0.03559524,0.15181459,0.03034203,0.1294434 5,-0.22346185,-0.03095523,-0.14789951,0.25024814,-0.07139424,-0.034583 32,-0.07726212,0.00782876,-0.00137597,-0.00085069,0.06324592,-0.033858 83,-0.08146553,-0.09103465,0.00119494,0.00701712,0.01151630,0.05309291 ,0.09718130,-0.07927396,-0.09532127,-0.24645220,-0.00798969,-0.0036949 3,-0.02839376,0.09311009,0.10700930,0.27634640,-0.16774055,-0.22792287 ,-0.01078203,0.00207612,-0.01205638,0.00244793,-0.00315665,-0.01685480 ,-0.00538919,0.31542680,-0.22913045,-0.54156792,-0.01553091,-0.0152662 1,-0.02791907,0.00753022,-0.01361139,-0.02026404,-0.00853443,0.3326203 7,0.84622869,-0.00742867,-0.00838585,-0.07961512,0.01136105,0.02652162 ,0.00089418,-0.01439564,-0.02772466,-0.00252279,0.09126829,0.01772897, 0.63466527,0.00190939,-0.01463550,0.01097208,0.00666996,-0.00453165,-0 .00146420,-0.00316485,0.00121832,0.00059528,-0.04662480,-0.01400031,0. 02630581,0.03468403,-0.01182361,-0.02768320,0.02614179,-0.00453488,-0. 00062537,0.00001972,0.00123735,-0.00109253,-0.00030069,-0.01422429,-0. 11797881,0.11987931,0.03172801,0.14078993,0.00316390,0.00950478,-0.000 74984,-0.00145529,0.00003867,0.00032638,0.00054246,-0.00041323,0.00051 977,0.02692778,0.12120460,-0.22174480,-0.02407049,-0.13696890,0.261786 71,-0.01004223,-0.02750615,-0.02074320,-0.00387993,0.00161454,0.000623 15,0.00751855,-0.00492301,-0.00122647,-0.10016393,-0.02946023,-0.07954 170,0.00658685,-0.00128725,-0.00358453,0.31542713,-0.02904146,-0.04171 516,-0.03829505,0.00157857,-0.00114244,-0.00065834,-0.00498256,-0.0009 0559,0.00090387,-0.02946022,-0.10215885,-0.09304025,0.00129359,0.00742 320,0.00869132,0.33262050,0.84622850,-0.01647989,-0.02921116,-0.010017 98,0.00072307,-0.00044546,0.00077208,-0.00106116,0.00125613,0.00026979 ,-0.07954169,-0.09304025,-0.28515472,-0.01075114,-0.00657866,-0.037545 96,0.09126867,0.01772874,0.63466513,-0.00038293,0.00006687,-0.00057042 ,0.00008223,-0.00035373,-0.00005582,-0.00015332,0.00008713,0.00008065, 0.00658685,0.00129363,-0.01075118,0.00039331,-0.00087267,-0.00104174,- 0.04662467,-0.01400005,0.02630538,0.03468391,-0.00005044,-0.00003567,- 0.00108214,-0.00025715,-0.00030593,0.00004361,0.00008498,-0.00005933,0 .00009038,-0.00128726,0.00742319,-0.00657864,-0.00087266,-0.00043230,- 0.00124444,-0.01422404,-0.11797908,0.11987946,0.03172774,0.14079021,-0 .00024467,-0.00038806,-0.00068796,-0.00032400,-0.00052781,-0.00019367, 0.00008662,0.00010309,0.00001837,-0.00358458,0.00869134,-0.03754595,-0 .00104174,-0.00124444,-0.00172905,0.02692737,0.12120474,-0.22174466,-0 .02407000,-0.13696907,0.26178655,0.00093658,0.00130526,-0.00133119,0.0 0004563,0.00005322,-0.00007891,-0.00012695,-0.00016255,0.00003238,-0.0 1004227,-0.02904150,-0.01647990,-0.00038293,-0.00005044,-0.00024467,-0 .16774098,-0.22913081,-0.00742868,0.00190940,-0.01182358,0.00316388,0. 29404595,0.00130526,0.00377693,-0.00124071,0.00000884,0.00008536,-0.00 009031,-0.00005306,-0.00015785,-0.00003147,-0.02750617,-0.04171513,-0. 02921115,0.00006687,-0.00003568,-0.00038806,-0.22792319,-0.54156751,-0 .00838575,-0.01463550,-0.02768322,0.00950479,0.32153258,0.81772670,-0. 00133118,-0.00124071,-0.00388189,0.00004430,0.00017222,-0.00018213,-0. 00027166,-0.00067928,0.00022281,-0.02074321,-0.03829504,-0.01001798,-0 .00057042,-0.00108213,-0.00068796,-0.01078204,-0.01553081,-0.07961511, 0.01097206,0.02614179,-0.00074983,0.07129939,-0.00427986,0.56482603,0. 00004563,0.00000885,0.00004430,-0.00003597,0.00001717,0.00002372,0.000 28030,-0.00012454,-0.00007318,-0.00387993,0.00157856,0.00072307,0.0000 8223,-0.00025715,-0.00032400,0.00207611,-0.01526623,0.01136110,0.00666 995,-0.00453487,-0.00145531,-0.04724957,-0.01821218,0.02864541,0.03418 264,0.00005322,0.00008536,0.00017222,0.00001717,-0.00003488,0.00006506 ,-0.00013937,0.00007502,-0.00005793,0.00161455,-0.00114244,-0.00044546 ,-0.00035373,-0.00030593,-0.00052781,-0.01205639,-0.02791906,0.0265216 1,-0.00453167,-0.00062536,0.00003868,-0.01882322,-0.12896428,0.1258280 8,0.03559536,0.15181445,-0.00007891,-0.00009031,-0.00018213,0.00002372 ,0.00006506,-0.00008834,-0.00003200,0.00002982,0.00007895,0.00062316,- 0.00065834,0.00077208,-0.00005582,0.00004361,-0.00019367,0.00244794,0. 00753022,0.00089417,-0.00146420,0.00001973,0.00032639,0.03034217,0.129 44341,-0.22346190,-0.03095536,-0.14789948,0.25024817,-0.00012695,-0.00 005306,-0.00027166,0.00028030,-0.00013937,-0.00003200,-0.00087781,0.00 033055,0.00013415,0.00751854,-0.00498256,-0.00106117,-0.00015332,0.000 08498,0.00008662,-0.00315672,-0.01361141,-0.01439568,-0.00316484,0.001 23735,0.00054247,-0.07139472,-0.03458351,-0.07726270,0.00782875,-0.001 37598,-0.00085072,0.06324648,-0.00016254,-0.00015785,-0.00067928,-0.00 012454,0.00007502,0.00002982,0.00033056,-0.00032867,-0.00006286,-0.004 92303,-0.00090558,0.00125613,0.00008713,-0.00005933,0.00010309,-0.0168 5486,-0.02026399,-0.02772462,0.00121833,-0.00109253,-0.00041323,-0.033 85900,-0.08146526,-0.09103431,0.00119496,0.00701712,0.01151631,0.05309 313,0.09718097,0.00003238,-0.00003147,0.00022281,-0.00007319,-0.000057 92,0.00007895,0.00013416,-0.00006286,-0.00008732,-0.00122649,0.0009038 8,0.00026979,0.00008065,0.00009038,0.00001837,-0.00538922,-0.00853441, -0.00252277,0.00059528,-0.00030069,0.00051977,-0.07927452,-0.09532094, -0.24645200,-0.00798975,-0.00369491,-0.02839375,0.09311074,0.10700891, 0.27634616||-0.00015288,-0.00030162,-0.00006586,0.00002144,0.00007919, -0.00009363,0.00004556,0.00005307,0.00012151,0.00008848,0.00005450,0.0 0037376,0.00005290,0.00007873,0.00009356,-0.00008861,-0.00005444,-0.00 037373,-0.00005278,-0.00007879,-0.00009358,0.00015271,0.00030170,0.000 06589,-0.00002135,-0.00007923,0.00009362,-0.00004547,-0.00005311,-0.00 012152|||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 14:30:56 2016.