Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene _opt_1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 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=3900000,71=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=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; 1/14=-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 -2.66254 0.01548 0. H -3.73254 0.01548 0. C -1.89518 -1.31972 0. H -2.74816 -1.96573 0. C -1.98726 1.19046 0. H -2.48822 2.09965 0.25944 H -0.94958 1.20903 -0.26033 C -0.64748 -1.84869 0. H 0.20932 -1.20776 0. H -0.51871 -2.91091 0. 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 97.2523 estimate D2E/DX2 ! ! A5 A(1,3,8) 142.8611 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(3,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(3,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 16.297 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -163.703 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -163.703 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 16.297 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,8,10) 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 -2.662539 0.015480 0.000000 2 1 0 -3.732539 0.015480 0.000000 3 6 0 -1.895182 -1.319722 0.000000 4 1 0 -2.748158 -1.965733 0.000000 5 6 0 -1.987264 1.190457 0.000000 6 1 0 -2.488221 2.099652 0.259436 7 1 0 -0.949583 1.209031 -0.260330 8 6 0 -0.647479 -1.848688 0.000000 9 1 0 0.209321 -1.207756 0.000000 10 1 0 -0.518712 -2.910911 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 1.983062 2.212286 1.070000 0.000000 5 C 1.355200 2.103938 2.511867 3.246613 0.000000 6 H 2.107479 2.441190 3.480103 4.081939 1.070000 7 H 2.103938 3.039273 2.712290 3.658110 1.070000 8 C 2.745102 3.604541 1.355200 2.103938 3.321359 9 H 3.121520 4.127295 2.107479 3.053066 3.252140 10 H 3.627638 4.346545 2.103938 2.421527 4.356360 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 4.364061 3.083615 0.000000 9 H 4.275861 2.692896 1.070000 0.000000 10 H 5.389993 4.150584 1.070000 1.852234 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 0.836828 0.573910 -0.014916 2 1 0 1.306429 1.535163 -0.034086 3 6 0 -0.699660 0.470590 -0.003506 4 1 0 -0.905762 1.520425 -0.019919 5 6 0 1.596209 -0.548457 -0.000761 6 1 0 2.634634 -0.493103 0.251250 7 1 0 1.155842 -1.493219 -0.242425 8 6 0 -1.722540 -0.418130 0.017921 9 1 0 -1.522680 -1.469170 0.034393 10 1 0 -2.733486 -0.067578 0.018368 --------------------------------------------------------------------- Rotational constants (GHZ): 23.1583930 4.9866629 4.1119211 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 69.7690661469 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=887893. 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) = 0.713286917179E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0055 ********************************************************************** 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 -- -1.01546 -0.94790 -0.80662 -0.67842 -0.61274 Alpha occ. eigenvalues -- -0.54668 -0.53356 -0.47345 -0.43068 -0.41842 Alpha occ. eigenvalues -- -0.35133 Alpha virt. eigenvalues -- 0.00846 0.06535 0.13826 0.19575 0.20482 Alpha virt. eigenvalues -- 0.21742 0.21801 0.23104 0.23448 0.23723 Alpha virt. eigenvalues -- 0.24374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114273 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127032 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876597 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.320743 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851415 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.844852 0.000000 0.000000 0.000000 8 C 0.000000 4.310920 0.000000 0.000000 9 H 0.000000 0.000000 0.849058 0.000000 10 H 0.000000 0.000000 0.000000 0.846276 Mulliken charges: 1 1 C -0.114273 2 H 0.141166 3 C -0.127032 4 H 0.123403 5 C -0.320743 6 H 0.148585 7 H 0.155148 8 C -0.310920 9 H 0.150942 10 H 0.153724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026892 3 C -0.003628 5 C -0.017010 8 C -0.006254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1385 Y= 0.2515 Z= -0.0273 Tot= 0.2884 N-N= 6.976906614692D+01 E-N=-1.127044339175D+02 KE=-1.306050124272D+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 0.067767042 0.004175866 -0.000034714 2 1 -0.005411728 -0.009596843 0.005630346 3 6 -0.021488733 0.013793355 -0.006360934 4 1 -0.006106930 -0.026717626 0.000552391 5 6 -0.017133645 -0.029465733 -0.000332556 6 1 0.002031982 0.007987175 -0.005918150 7 1 0.006398953 0.006068899 0.006104977 8 6 -0.038816458 0.038841454 -0.000039179 9 1 0.007658737 -0.002469091 -0.000221206 10 1 0.005100779 -0.002617457 0.000619025 ------------------------------------------------------------------- Cartesian Forces: Max 0.067767042 RMS 0.018885747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045116470 RMS 0.016084126 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 0.01623 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=-3.08227006D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.13213062 RMS(Int)= 0.00460497 Iteration 2 RMS(Cart)= 0.00669467 RMS(Int)= 0.00006631 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00006578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00541 0.00000 0.01230 0.01230 2.03430 R2 2.91018 -0.04479 0.00000 -0.12984 -0.12984 2.78034 R3 2.56096 -0.01770 0.00000 -0.02843 -0.02843 2.53252 R4 2.02201 0.02100 0.00000 0.04771 0.04771 2.06972 R5 2.56096 -0.03717 0.00000 -0.05971 -0.05971 2.50125 R6 2.02201 0.00440 0.00000 0.01000 0.01000 2.03201 R7 2.02201 0.00483 0.00000 0.01096 0.01096 2.03297 R8 2.02201 0.00465 0.00000 0.01057 0.01057 2.03258 R9 2.02201 0.00321 0.00000 0.00730 0.00730 2.02931 A1 2.09241 -0.01303 0.00000 -0.05873 -0.05873 2.03368 A2 2.09241 0.00637 0.00000 0.03442 0.03441 2.12683 A3 2.09836 0.00666 0.00000 0.02431 0.02430 2.12266 A4 1.69737 0.04036 0.00000 0.16785 0.16783 1.86521 A5 2.49340 -0.04512 0.00000 -0.16476 -0.16477 2.32862 A6 2.09241 0.00475 0.00000 -0.00309 -0.00310 2.08931 A7 2.09836 0.00423 0.00000 0.02029 0.02029 2.11865 A8 2.09241 0.00494 0.00000 0.02369 0.02369 2.11611 A9 2.09241 -0.00916 0.00000 -0.04399 -0.04399 2.04843 A10 2.09836 0.00565 0.00000 0.02711 0.02711 2.12547 A11 2.09241 0.00198 0.00000 0.00949 0.00948 2.10190 A12 2.09241 -0.00763 0.00000 -0.03660 -0.03661 2.05581 D1 0.00000 -0.00080 0.00000 -0.01861 -0.01863 -0.01863 D2 3.14159 -0.00027 0.00000 -0.00844 -0.00824 3.13335 D3 3.14159 -0.00047 0.00000 -0.01207 -0.01226 3.12933 D4 0.00000 0.00005 0.00000 -0.00189 -0.00187 -0.00187 D5 0.28444 -0.00534 0.00000 -0.08423 -0.08414 0.20029 D6 -2.85716 -0.00559 0.00000 -0.08822 -0.08814 -2.94529 D7 -2.85716 -0.00567 0.00000 -0.09077 -0.09086 -2.94801 D8 0.28444 -0.00592 0.00000 -0.09477 -0.09485 0.18959 D9 0.00000 -0.00049 0.00000 -0.00889 -0.00879 -0.00879 D10 3.14159 -0.00084 0.00000 -0.01444 -0.01435 3.12725 D11 3.14159 0.00011 0.00000 0.00275 0.00265 -3.13894 D12 0.00000 -0.00024 0.00000 -0.00280 -0.00290 -0.00290 Item Value Threshold Converged? Maximum Force 0.045116 0.000450 NO RMS Force 0.016084 0.000300 NO Maximum Displacement 0.334886 0.001800 NO RMS Displacement 0.134824 0.001200 NO Predicted change in Energy=-1.719236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.637304 -0.019829 0.007045 2 1 0 -3.713782 -0.012027 0.008535 3 6 0 -1.989898 -1.340995 -0.002327 4 1 0 -2.791061 -2.087625 0.013468 5 6 0 -1.921716 1.113284 0.006109 6 1 0 -2.383002 2.067152 0.189421 7 1 0 -0.861272 1.103397 -0.174753 8 6 0 -0.726317 -1.734870 -0.014479 9 1 0 0.086490 -1.030542 -0.027647 10 1 0 -0.482493 -2.780654 -0.006265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076507 0.000000 3 C 1.471292 2.176706 0.000000 4 H 2.073515 2.271464 1.095249 0.000000 5 C 1.340154 2.116089 2.455240 3.316872 0.000000 6 H 2.110313 2.475213 3.436096 4.178474 1.075291 7 H 2.109260 3.068318 2.697884 3.733917 1.075802 8 C 2.567821 3.448720 1.323602 2.094848 3.088913 9 H 2.905477 3.934558 2.099620 3.065847 2.937689 10 H 3.502219 4.255202 2.084443 2.410428 4.151417 6 7 8 9 10 6 H 0.000000 7 H 1.837691 0.000000 8 C 4.152295 2.845990 0.000000 9 H 3.967519 2.339569 1.075596 0.000000 10 H 5.210705 3.906112 1.073862 1.840405 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 0.770446 0.581258 -0.010703 2 1 0 1.214649 1.561635 -0.031002 3 6 0 -0.699796 0.526173 -0.003263 4 1 0 -1.056624 1.561664 -0.001568 5 6 0 1.515348 -0.532756 -0.000360 6 1 0 2.576260 -0.495530 0.170901 7 1 0 1.073815 -1.500746 -0.159715 8 6 0 -1.572876 -0.468535 0.011246 9 1 0 -1.259403 -1.497437 0.012533 10 1 0 -2.627425 -0.266426 0.027333 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7520239 5.6580023 4.4948287 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 70.7004037061 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.000739 -0.000626 -0.013634 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.525321536409E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0040 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 0.025211091 0.006505441 -0.001149472 2 1 -0.006408052 -0.001331745 0.004313910 3 6 -0.033627401 -0.003195454 -0.003369196 4 1 0.000286310 -0.009330908 0.000104995 5 6 -0.007950415 -0.005969181 0.000161772 6 1 0.002194904 0.004584447 -0.004426861 7 1 0.003361958 0.004478187 0.004353905 8 6 0.004860742 0.008613469 0.000235319 9 1 0.005804305 -0.001924624 -0.000233896 10 1 0.006266557 -0.002429632 0.000009524 ------------------------------------------------------------------- Cartesian Forces: Max 0.033627401 RMS 0.008860622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020413134 RMS 0.006435402 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= -1.88D-02 DEPred=-1.72D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0506D+00 Trust test= 1.09D+00 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01578 0.02615 0.02681 Eigenvalues --- 0.02681 0.02684 0.12753 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16310 0.18681 0.22171 Eigenvalues --- 0.31290 0.36613 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37520 0.53867 0.65509 RFO step: Lambda=-5.86339347D-03 EMin= 2.37058986D-03 Quartic linear search produced a step of 0.35508. Iteration 1 RMS(Cart)= 0.08308616 RMS(Int)= 0.00326104 Iteration 2 RMS(Cart)= 0.00476499 RMS(Int)= 0.00003042 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00003002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03430 0.00640 0.00437 0.01963 0.02400 2.05830 R2 2.78034 0.00022 -0.04610 0.03557 -0.01053 2.76981 R3 2.53252 0.00134 -0.01010 0.00986 -0.00023 2.53229 R4 2.06972 0.00615 0.01694 0.00993 0.02687 2.09659 R5 2.50125 0.01490 -0.02120 0.05043 0.02922 2.53047 R6 2.03201 0.00237 0.00355 0.00591 0.00946 2.04147 R7 2.03297 0.00254 0.00389 0.00628 0.01017 2.04314 R8 2.03258 0.00313 0.00375 0.00846 0.01221 2.04479 R9 2.02931 0.00379 0.00259 0.01161 0.01420 2.04351 A1 2.03368 -0.00532 -0.02086 -0.01605 -0.03692 1.99677 A2 2.12683 -0.00252 0.01222 -0.02342 -0.01120 2.11562 A3 2.12266 0.00784 0.00863 0.03951 0.04814 2.17080 A4 1.86521 0.01747 0.05959 0.06802 0.12761 1.99282 A5 2.32862 -0.02041 -0.05851 -0.07372 -0.13223 2.19639 A6 2.08931 0.00294 -0.00110 0.00574 0.00463 2.09394 A7 2.11865 0.00268 0.00720 0.01512 0.02232 2.14096 A8 2.11611 0.00373 0.00841 0.02247 0.03088 2.14698 A9 2.04843 -0.00641 -0.01562 -0.03756 -0.05319 1.99524 A10 2.12547 0.00337 0.00963 0.01848 0.02810 2.15357 A11 2.10190 0.00395 0.00337 0.02886 0.03222 2.13411 A12 2.05581 -0.00732 -0.01300 -0.04730 -0.06030 1.99550 D1 -0.01863 -0.00016 -0.00662 0.02084 0.01418 -0.00445 D2 3.13335 -0.00002 -0.00293 0.01576 0.01291 -3.13692 D3 3.12933 -0.00015 -0.00435 0.01391 0.00948 3.13881 D4 -0.00187 -0.00001 -0.00066 0.00883 0.00821 0.00634 D5 0.20029 -0.00387 -0.02988 -0.08756 -0.11742 0.08288 D6 -2.94529 -0.00377 -0.03130 -0.08036 -0.11164 -3.05694 D7 -2.94801 -0.00388 -0.03226 -0.08021 -0.11249 -3.06050 D8 0.18959 -0.00379 -0.03368 -0.07302 -0.10671 0.08287 D9 -0.00879 -0.00023 -0.00312 -0.00150 -0.00456 -0.01336 D10 3.12725 -0.00010 -0.00509 0.00865 0.00361 3.13086 D11 -3.13894 -0.00011 0.00094 -0.00729 -0.00640 3.13784 D12 -0.00290 0.00002 -0.00103 0.00286 0.00177 -0.00113 Item Value Threshold Converged? Maximum Force 0.020413 0.000450 NO RMS Force 0.006435 0.000300 NO Maximum Displacement 0.196561 0.001800 NO RMS Displacement 0.084354 0.001200 NO Predicted change in Energy=-5.398422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624758 -0.030699 0.018494 2 1 0 -3.713090 0.007472 0.039696 3 6 0 -2.066540 -1.385815 -0.001222 4 1 0 -2.829020 -2.191641 0.012630 5 6 0 -1.890556 1.090264 0.009930 6 1 0 -2.327563 2.074241 0.098586 7 1 0 -0.813777 1.088439 -0.087541 8 6 0 -0.764371 -1.697217 -0.023280 9 1 0 0.024711 -0.957025 -0.040915 10 1 0 -0.415391 -2.720728 -0.027271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089208 0.000000 3 C 1.465721 2.157325 0.000000 4 H 2.170583 2.370319 1.109469 0.000000 5 C 1.340031 2.120131 2.482351 3.413448 0.000000 6 H 2.127325 2.488913 3.471323 4.296114 1.080298 7 H 2.131517 3.096885 2.774672 3.850996 1.081183 8 C 2.498013 3.406593 1.339067 2.123327 3.006568 9 H 2.807365 3.861076 2.135128 3.109811 2.803966 10 H 3.481330 4.280465 2.123433 2.471261 4.086705 6 7 8 9 10 6 H 0.000000 7 H 1.816038 0.000000 8 C 4.084399 2.786836 0.000000 9 H 3.839430 2.211145 1.082057 0.000000 10 H 5.163717 3.830418 1.081378 1.817836 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 0.738295 0.585164 -0.003596 2 1 0 1.183100 1.579398 -0.008095 3 6 0 -0.727406 0.577401 -0.003660 4 1 0 -1.187202 1.587108 -0.003783 5 6 0 1.500781 -0.516783 -0.000375 6 1 0 2.577951 -0.480325 0.073249 7 1 0 1.092980 -1.515504 -0.072570 8 6 0 -1.505775 -0.512160 0.006319 9 1 0 -1.116843 -1.521898 0.003602 10 1 0 -2.585356 -0.450519 0.015465 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5430474 5.8857387 4.5759456 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 70.6811414800 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.000272 -0.000123 -0.012463 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.474264596146E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 0.006153103 0.003870995 -0.000502499 2 1 -0.001903580 0.001017209 0.001918766 3 6 -0.000523674 -0.007916207 -0.001141669 4 1 0.004975962 0.005118217 -0.000108527 5 6 -0.004394747 -0.004589275 -0.000255052 6 1 0.000869686 0.000135503 -0.001901513 7 1 -0.000228247 0.001245364 0.002026231 8 6 -0.005864399 0.001437701 -0.000189261 9 1 -0.000099124 -0.001490246 0.000172471 10 1 0.001015021 0.001170739 -0.000018946 ------------------------------------------------------------------- Cartesian Forces: Max 0.007916207 RMS 0.002990791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007138516 RMS 0.002021951 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 2 3 DE= -5.11D-03 DEPred=-5.40D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 8.4853D-01 9.5363D-01 Trust test= 9.46D-01 RLast= 3.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01536 0.02546 0.02681 Eigenvalues --- 0.02683 0.02686 0.12628 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16430 0.18980 0.22322 Eigenvalues --- 0.31443 0.36936 0.37230 0.37230 0.37230 Eigenvalues --- 0.37264 0.38909 0.53816 0.67376 RFO step: Lambda=-7.33753451D-04 EMin= 2.36930172D-03 Quartic linear search produced a step of 0.10425. Iteration 1 RMS(Cart)= 0.02646385 RMS(Int)= 0.00064478 Iteration 2 RMS(Cart)= 0.00069129 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05830 0.00198 0.00250 0.00517 0.00768 2.06598 R2 2.76981 0.00138 -0.00110 0.00577 0.00468 2.77449 R3 2.53229 -0.00474 -0.00002 -0.00970 -0.00973 2.52256 R4 2.09659 -0.00714 0.00280 -0.02182 -0.01902 2.07757 R5 2.53047 -0.00507 0.00305 -0.01123 -0.00818 2.52229 R6 2.04147 -0.00038 0.00099 -0.00140 -0.00041 2.04106 R7 2.04314 -0.00041 0.00106 -0.00150 -0.00044 2.04270 R8 2.04479 -0.00109 0.00127 -0.00357 -0.00230 2.04250 R9 2.04351 -0.00078 0.00148 -0.00270 -0.00122 2.04229 A1 1.99677 -0.00010 -0.00385 0.00267 -0.00118 1.99558 A2 2.11562 -0.00208 -0.00117 -0.01211 -0.01328 2.10234 A3 2.17080 0.00218 0.00502 0.00944 0.01446 2.18526 A4 1.99282 0.00030 0.01330 -0.00266 0.01064 2.00346 A5 2.19639 -0.00040 -0.01378 0.00224 -0.01155 2.18484 A6 2.09394 0.00010 0.00048 0.00046 0.00094 2.09488 A7 2.14096 0.00039 0.00233 0.00193 0.00426 2.14522 A8 2.14698 0.00118 0.00322 0.00705 0.01027 2.15725 A9 1.99524 -0.00157 -0.00554 -0.00898 -0.01453 1.98071 A10 2.15357 0.00048 0.00293 0.00230 0.00522 2.15879 A11 2.13411 0.00113 0.00336 0.00676 0.01012 2.14423 A12 1.99550 -0.00161 -0.00629 -0.00905 -0.01534 1.98016 D1 -0.00445 0.00006 0.00148 0.01557 0.01706 0.01261 D2 -3.13692 0.00000 0.00135 0.01046 0.01180 -3.12512 D3 3.13881 0.00005 0.00099 0.01402 0.01501 -3.12936 D4 0.00634 -0.00001 0.00086 0.00891 0.00975 0.01610 D5 0.08288 -0.00157 -0.01224 -0.05393 -0.06617 0.01671 D6 -3.05694 -0.00167 -0.01164 -0.05761 -0.06924 -3.12618 D7 -3.06050 -0.00155 -0.01173 -0.05226 -0.06399 -3.12449 D8 0.08287 -0.00164 -0.01112 -0.05594 -0.06706 0.01581 D9 -0.01336 0.00017 -0.00048 0.00874 0.00826 -0.00510 D10 3.13086 0.00003 0.00038 0.00292 0.00329 3.13415 D11 3.13784 0.00011 -0.00067 0.00337 0.00270 3.14055 D12 -0.00113 -0.00003 0.00018 -0.00245 -0.00226 -0.00339 Item Value Threshold Converged? Maximum Force 0.007139 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.099715 0.001800 NO RMS Displacement 0.026478 0.001200 NO Predicted change in Energy=-4.182566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616869 -0.031548 0.026470 2 1 0 -3.708482 0.015282 0.064232 3 6 0 -2.070257 -1.393923 -0.000821 4 1 0 -2.824708 -2.193561 0.007480 5 6 0 -1.891764 1.089090 0.009006 6 1 0 -2.333022 2.074236 0.045819 7 1 0 -0.812089 1.102279 -0.041833 8 6 0 -0.771661 -1.701107 -0.029338 9 1 0 0.018707 -0.963931 -0.039824 10 1 0 -0.410209 -2.719526 -0.042085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093270 0.000000 3 C 1.468195 2.161914 0.000000 4 H 2.172063 2.379761 1.099402 0.000000 5 C 1.334883 2.111061 2.489440 3.412650 0.000000 6 H 2.124917 2.476191 3.478412 4.296198 1.080082 7 H 2.132478 3.095466 2.795657 3.862076 1.080952 8 C 2.489043 3.402891 1.334739 2.111604 3.006876 9 H 2.796425 3.855078 2.133116 3.098264 2.804850 10 H 3.478401 4.285917 2.124778 2.471619 4.086952 6 7 8 9 10 6 H 0.000000 7 H 1.807103 0.000000 8 C 4.086161 2.803706 0.000000 9 H 3.842971 2.226983 1.080842 0.000000 10 H 5.165762 3.842877 1.080735 1.807232 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 0.734045 0.579967 0.001902 2 1 0 1.184042 1.576293 0.010696 3 6 0 -0.734138 0.579175 -0.004076 4 1 0 -1.195615 1.577007 -0.011561 5 6 0 1.504242 -0.510304 -0.002176 6 1 0 2.583253 -0.466665 0.018010 7 1 0 1.114203 -1.518183 -0.024662 8 6 0 -1.502628 -0.512107 0.003140 9 1 0 -1.112514 -1.520069 0.009703 10 1 0 -2.582492 -0.468769 0.005082 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6900384 5.8777489 4.5775221 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 70.7159621673 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000034 0.000008 -0.001627 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469503981250E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 -0.000296271 -0.001234002 -0.000124571 2 1 -0.000655143 0.000033659 0.000358581 3 6 -0.001760500 -0.001676706 -0.000139799 4 1 0.001048946 0.002353021 -0.000011996 5 6 0.000259881 0.000167204 0.000038728 6 1 0.000275609 0.000265210 -0.000414190 7 1 -0.000052012 0.000457724 0.000325687 8 6 0.000598948 -0.000341159 0.000096190 9 1 0.000230305 -0.000324786 0.000019646 10 1 0.000350238 0.000299835 -0.000148275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353021 RMS 0.000738542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002431359 RMS 0.000620807 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 2 3 4 DE= -4.76D-04 DEPred=-4.18D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4270D+00 4.3009D-01 Trust test= 1.14D+00 RLast= 1.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01512 0.01528 0.02192 0.02681 Eigenvalues --- 0.02684 0.02703 0.12863 0.16000 0.16000 Eigenvalues --- 0.16002 0.16271 0.16328 0.19336 0.22164 Eigenvalues --- 0.31790 0.36129 0.37027 0.37230 0.37230 Eigenvalues --- 0.37264 0.37279 0.54284 0.69979 RFO step: Lambda=-4.97727903D-05 EMin= 2.36773783D-03 Quartic linear search produced a step of 0.17892. Iteration 1 RMS(Cart)= 0.00921401 RMS(Int)= 0.00005686 Iteration 2 RMS(Cart)= 0.00005950 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 0.00067 0.00137 0.00123 0.00260 2.06858 R2 2.77449 -0.00011 0.00084 -0.00203 -0.00119 2.77329 R3 2.52256 0.00101 -0.00174 0.00317 0.00143 2.52399 R4 2.07757 -0.00243 -0.00340 -0.00492 -0.00832 2.06925 R5 2.52229 0.00123 -0.00146 0.00322 0.00176 2.52405 R6 2.04106 0.00012 -0.00007 0.00048 0.00041 2.04147 R7 2.04270 -0.00006 -0.00008 -0.00006 -0.00014 2.04256 R8 2.04250 -0.00005 -0.00041 0.00019 -0.00022 2.04227 R9 2.04229 -0.00016 -0.00022 -0.00031 -0.00053 2.04176 A1 1.99558 -0.00012 -0.00021 -0.00094 -0.00115 1.99444 A2 2.10234 -0.00013 -0.00238 0.00125 -0.00113 2.10121 A3 2.18526 0.00025 0.00259 -0.00031 0.00227 2.18753 A4 2.00346 -0.00122 0.00190 -0.00819 -0.00629 1.99716 A5 2.18484 0.00068 -0.00207 0.00375 0.00168 2.18652 A6 2.09488 0.00054 0.00017 0.00445 0.00462 2.09950 A7 2.14522 0.00020 0.00076 0.00106 0.00182 2.14704 A8 2.15725 0.00038 0.00184 0.00165 0.00349 2.16074 A9 1.98071 -0.00057 -0.00260 -0.00271 -0.00531 1.97540 A10 2.15879 0.00024 0.00093 0.00134 0.00227 2.16106 A11 2.14423 0.00032 0.00181 0.00115 0.00296 2.14719 A12 1.98016 -0.00056 -0.00274 -0.00248 -0.00523 1.97494 D1 0.01261 0.00004 0.00305 0.00530 0.00834 0.02095 D2 -3.12512 -0.00003 0.00211 0.00128 0.00340 -3.12172 D3 -3.12936 0.00007 0.00269 0.00782 0.01050 -3.11886 D4 0.01610 0.00000 0.00175 0.00381 0.00556 0.02165 D5 0.01671 -0.00033 -0.01184 -0.00675 -0.01859 -0.00188 D6 -3.12618 -0.00025 -0.01239 -0.00306 -0.01544 3.14156 D7 -3.12449 -0.00036 -0.01145 -0.00941 -0.02086 3.13783 D8 0.01581 -0.00028 -0.01200 -0.00572 -0.01772 -0.00191 D9 -0.00510 0.00006 0.00148 0.00230 0.00378 -0.00132 D10 3.13415 0.00016 0.00059 0.00716 0.00776 -3.14128 D11 3.14055 -0.00001 0.00048 -0.00188 -0.00141 3.13914 D12 -0.00339 0.00009 -0.00040 0.00298 0.00257 -0.00082 Item Value Threshold Converged? Maximum Force 0.002431 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.031724 0.001800 NO RMS Displacement 0.009217 0.001200 NO Predicted change in Energy=-3.642695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616043 -0.032816 0.030817 2 1 0 -3.708934 0.012867 0.072673 3 6 0 -2.069854 -1.394628 0.000914 4 1 0 -2.826477 -2.186168 0.003467 5 6 0 -1.893167 1.090083 0.008931 6 1 0 -2.335582 2.075430 0.029032 7 1 0 -0.813238 1.109302 -0.032075 8 6 0 -0.770927 -1.704328 -0.028859 9 1 0 0.022418 -0.970482 -0.035199 10 1 0 -0.408551 -2.721968 -0.050595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094646 0.000000 3 C 1.467564 2.161659 0.000000 4 H 2.163782 2.370501 1.094998 0.000000 5 C 1.335639 2.112218 2.490998 3.406599 0.000000 6 H 2.126820 2.478339 3.480330 4.289854 1.080298 7 H 2.135063 3.098095 2.801756 3.861932 1.080878 8 C 2.490374 3.404549 1.335670 2.111517 3.011575 9 H 2.800902 3.860259 2.135137 3.097675 2.813778 10 H 3.480113 4.288011 2.127067 2.477170 4.091377 6 7 8 9 10 6 H 0.000000 7 H 1.804070 0.000000 8 C 4.091218 2.813950 0.000000 9 H 3.852515 2.241391 1.080725 0.000000 10 H 5.170572 3.852628 1.080453 1.803794 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 0.733616 0.579168 0.004564 2 1 0 1.183641 1.576958 0.016408 3 6 0 -0.733924 0.579310 -0.003925 4 1 0 -1.186607 1.576254 -0.018197 5 6 0 1.506068 -0.510415 -0.002997 6 1 0 2.585478 -0.466754 0.000324 7 1 0 1.121109 -1.520350 -0.014657 8 6 0 -1.505500 -0.510934 0.003186 9 1 0 -1.120087 -1.520530 0.014949 10 1 0 -2.585092 -0.468350 -0.003795 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7026575 5.8645529 4.5701302 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 70.7000230952 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000009 0.000248 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469150388469E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.000096469 0.000603185 -0.000035127 2 1 -0.000017452 0.000100912 0.000013160 3 6 0.000679194 -0.000670861 -0.000072796 4 1 0.000022407 0.000247077 0.000079077 5 6 -0.000160045 -0.000412023 -0.000093478 6 1 0.000034721 0.000022054 0.000090872 7 1 -0.000103775 0.000017179 -0.000004145 8 6 -0.000332128 0.000046622 -0.000104652 9 1 -0.000021061 -0.000017366 0.000099430 10 1 -0.000005392 0.000063222 0.000027659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679194 RMS 0.000240381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437295 RMS 0.000146908 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 2 3 4 5 DE= -3.54D-05 DEPred=-3.64D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 1.4270D+00 1.3001D-01 Trust test= 9.71D-01 RLast= 4.33D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.01526 0.01545 0.02249 0.02681 Eigenvalues --- 0.02700 0.02788 0.12644 0.15179 0.16000 Eigenvalues --- 0.16007 0.16019 0.16336 0.18986 0.22335 Eigenvalues --- 0.32231 0.34716 0.36975 0.37230 0.37259 Eigenvalues --- 0.37277 0.37293 0.54519 0.73150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.35106196D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97649 0.02351 Iteration 1 RMS(Cart)= 0.00441003 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06858 0.00002 -0.00006 0.00015 0.00009 2.06867 R2 2.77329 0.00043 0.00003 0.00130 0.00133 2.77462 R3 2.52399 -0.00044 -0.00003 -0.00062 -0.00065 2.52334 R4 2.06925 -0.00019 0.00020 -0.00093 -0.00073 2.06851 R5 2.52405 -0.00037 -0.00004 -0.00052 -0.00057 2.52348 R6 2.04147 0.00001 -0.00001 0.00005 0.00004 2.04150 R7 2.04256 -0.00010 0.00000 -0.00028 -0.00028 2.04229 R8 2.04227 -0.00003 0.00001 -0.00008 -0.00007 2.04220 R9 2.04176 -0.00006 0.00001 -0.00020 -0.00019 2.04157 A1 1.99444 0.00016 0.00003 0.00078 0.00081 1.99525 A2 2.10121 -0.00005 0.00003 -0.00030 -0.00028 2.10094 A3 2.18753 -0.00011 -0.00005 -0.00048 -0.00053 2.18700 A4 1.99716 -0.00020 0.00015 -0.00163 -0.00149 1.99568 A5 2.18652 0.00007 -0.00004 0.00053 0.00048 2.18701 A6 2.09950 0.00013 -0.00011 0.00111 0.00100 2.10050 A7 2.14704 0.00004 -0.00004 0.00033 0.00028 2.14732 A8 2.16074 0.00000 -0.00008 0.00015 0.00007 2.16081 A9 1.97540 -0.00004 0.00012 -0.00048 -0.00035 1.97505 A10 2.16106 -0.00002 -0.00005 0.00002 -0.00003 2.16102 A11 2.14719 0.00002 -0.00007 0.00025 0.00018 2.14737 A12 1.97494 -0.00001 0.00012 -0.00026 -0.00014 1.97480 D1 0.02095 0.00001 -0.00020 0.00668 0.00649 0.02744 D2 -3.12172 0.00006 -0.00008 0.00997 0.00989 -3.11183 D3 -3.11886 -0.00003 -0.00025 0.00461 0.00437 -3.11450 D4 0.02165 0.00003 -0.00013 0.00791 0.00777 0.02943 D5 -0.00188 0.00006 0.00044 0.00043 0.00087 -0.00101 D6 3.14156 -0.00001 0.00036 -0.00195 -0.00159 3.13997 D7 3.13783 0.00010 0.00049 0.00262 0.00311 3.14094 D8 -0.00191 0.00003 0.00042 0.00023 0.00065 -0.00126 D9 -0.00132 0.00006 -0.00009 0.00133 0.00124 -0.00007 D10 -3.14128 -0.00005 -0.00018 -0.00226 -0.00244 3.13946 D11 3.13914 0.00011 0.00003 0.00480 0.00484 -3.13921 D12 -0.00082 0.00001 -0.00006 0.00121 0.00115 0.00033 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.013120 0.001800 NO RMS Displacement 0.004410 0.001200 NO Predicted change in Energy=-1.931542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616296 -0.032665 0.030709 2 1 0 -3.708965 0.013365 0.078817 3 6 0 -2.069333 -1.394859 -0.001925 4 1 0 -2.826570 -2.185278 -0.001221 5 6 0 -1.893615 1.089906 0.006623 6 1 0 -2.335493 2.075402 0.031645 7 1 0 -0.814019 1.109145 -0.039018 8 6 0 -0.770657 -1.704637 -0.028266 9 1 0 0.022802 -0.970942 -0.028286 10 1 0 -0.408209 -2.722147 -0.049971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094695 0.000000 3 C 1.468266 2.162870 0.000000 4 H 2.163094 2.370455 1.094610 0.000000 5 C 1.335295 2.111788 2.490984 3.405480 0.000000 6 H 2.126687 2.478033 3.480614 4.289012 1.080317 7 H 2.134665 3.097634 2.801290 3.860701 1.080731 8 C 2.491054 3.405385 1.335371 2.111522 3.011929 9 H 2.801551 3.860883 2.134813 3.097461 2.814421 10 H 3.480728 4.288893 2.126813 2.477716 4.091623 6 7 8 9 10 6 H 0.000000 7 H 1.803754 0.000000 8 C 4.091576 2.814137 0.000000 9 H 3.852968 2.242131 1.080687 0.000000 10 H 5.170837 3.852739 1.080355 1.803595 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 0.734165 0.579070 0.005532 2 1 0 1.184882 1.576503 0.023975 3 6 0 -0.734056 0.579114 -0.006002 4 1 0 -1.185126 1.576335 -0.022008 5 6 0 1.505955 -0.510543 -0.004315 6 1 0 2.585389 -0.467717 0.004198 7 1 0 1.120704 -1.520140 -0.020948 8 6 0 -1.505963 -0.510506 0.004094 9 1 0 -1.121015 -1.520149 0.022024 10 1 0 -2.585443 -0.467640 -0.003094 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7102960 5.8626420 4.5694672 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 70.6998727927 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000140 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469130571502E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 -0.000071412 0.000005334 0.000061577 2 1 0.000031903 -0.000013815 -0.000057210 3 6 0.000120679 -0.000087182 0.000074869 4 1 -0.000046797 0.000037216 -0.000069476 5 6 0.000023714 -0.000055279 0.000047431 6 1 0.000013885 0.000027669 -0.000000698 7 1 -0.000006884 0.000021317 -0.000077767 8 6 -0.000080918 0.000052659 0.000110415 9 1 0.000008677 0.000009457 -0.000037722 10 1 0.000007152 0.000002624 -0.000051419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120679 RMS 0.000054391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088182 RMS 0.000038927 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -1.98D-06 DEPred=-1.93D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.4270D+00 4.9559D-02 Trust test= 1.03D+00 RLast= 1.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.01523 0.01793 0.02318 0.02605 Eigenvalues --- 0.02682 0.03818 0.12888 0.13745 0.16003 Eigenvalues --- 0.16013 0.16022 0.16448 0.19347 0.22275 Eigenvalues --- 0.32804 0.35163 0.37011 0.37231 0.37261 Eigenvalues --- 0.37285 0.37470 0.55389 0.72133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.39344928D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03409 -0.01758 -0.01651 Iteration 1 RMS(Cart)= 0.00878833 RMS(Int)= 0.00003524 Iteration 2 RMS(Cart)= 0.00005013 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06867 -0.00003 0.00005 0.00000 0.00004 2.06872 R2 2.77462 -0.00001 0.00003 0.00069 0.00071 2.77533 R3 2.52334 0.00001 0.00000 -0.00040 -0.00039 2.52295 R4 2.06851 0.00001 -0.00016 -0.00046 -0.00062 2.06790 R5 2.52348 -0.00008 0.00001 -0.00052 -0.00051 2.52297 R6 2.04150 0.00002 0.00001 0.00008 0.00009 2.04159 R7 2.04229 0.00000 -0.00001 -0.00017 -0.00018 2.04211 R8 2.04220 0.00001 -0.00001 -0.00001 -0.00001 2.04219 R9 2.04157 0.00000 -0.00002 -0.00011 -0.00012 2.04145 A1 1.99525 0.00001 0.00001 0.00046 0.00047 1.99571 A2 2.10094 0.00004 -0.00003 0.00001 -0.00002 2.10092 A3 2.18700 -0.00005 0.00002 -0.00047 -0.00045 2.18655 A4 1.99568 -0.00003 -0.00015 -0.00100 -0.00116 1.99452 A5 2.18701 -0.00005 0.00004 -0.00010 -0.00005 2.18695 A6 2.10050 0.00009 0.00011 0.00110 0.00121 2.10171 A7 2.14732 0.00002 0.00004 0.00032 0.00036 2.14768 A8 2.16081 0.00001 0.00006 0.00017 0.00023 2.16105 A9 1.97505 -0.00003 -0.00010 -0.00049 -0.00059 1.97446 A10 2.16102 -0.00001 0.00004 -0.00002 0.00002 2.16104 A11 2.14737 0.00001 0.00005 0.00022 0.00028 2.14764 A12 1.97480 -0.00001 -0.00009 -0.00020 -0.00030 1.97450 D1 0.02744 0.00003 0.00036 0.01519 0.01555 0.04298 D2 -3.11183 -0.00002 0.00039 0.01426 0.01465 -3.09717 D3 -3.11450 0.00007 0.00032 0.01669 0.01701 -3.09749 D4 0.02943 0.00002 0.00036 0.01576 0.01611 0.04554 D5 -0.00101 0.00002 -0.00028 0.00160 0.00132 0.00031 D6 3.13997 0.00009 -0.00031 0.00265 0.00234 -3.14088 D7 3.14094 -0.00002 -0.00024 0.00002 -0.00022 3.14072 D8 -0.00126 0.00004 -0.00027 0.00107 0.00080 -0.00047 D9 -0.00007 -0.00001 0.00010 0.00109 0.00120 0.00113 D10 3.13946 0.00007 0.00004 0.00177 0.00181 3.14128 D11 -3.13921 -0.00006 0.00014 0.00012 0.00026 -3.13895 D12 0.00033 0.00002 0.00008 0.00079 0.00087 0.00120 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.026170 0.001800 NO RMS Displacement 0.008788 0.001200 NO Predicted change in Energy=-1.200817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616332 -0.032763 0.033963 2 1 0 -3.708609 0.013422 0.090597 3 6 0 -2.069112 -1.395121 -0.003996 4 1 0 -2.827076 -2.184333 -0.013497 5 6 0 -1.893874 1.089548 0.003534 6 1 0 -2.335062 2.075295 0.032587 7 1 0 -0.814873 1.108920 -0.052661 8 6 0 -0.770566 -1.704706 -0.024698 9 1 0 0.022897 -0.971097 -0.014438 10 1 0 -0.407749 -2.721874 -0.052285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094719 0.000000 3 C 1.468642 2.163537 0.000000 4 H 2.162387 2.370245 1.094283 0.000000 5 C 1.335087 2.111609 2.490853 3.404329 0.000000 6 H 2.126740 2.478168 3.480784 4.288196 1.080365 7 H 2.134526 3.097475 2.801019 3.859535 1.080637 8 C 2.491122 3.405489 1.335100 2.111730 3.011723 9 H 2.801490 3.860628 2.134574 3.097465 2.814355 10 H 3.480891 4.289282 2.126672 2.478629 4.091287 6 7 8 9 10 6 H 0.000000 7 H 1.803365 0.000000 8 C 4.091374 2.814114 0.000000 9 H 3.852621 2.242719 1.080681 0.000000 10 H 5.170549 3.852368 1.080291 1.803361 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 0.734351 0.579034 0.008862 2 1 0 1.185350 1.576166 0.035972 3 6 0 -0.734185 0.579035 -0.008848 4 1 0 -1.183817 1.576320 -0.035473 5 6 0 1.505708 -0.510563 -0.006738 6 1 0 2.585175 -0.468567 0.006449 7 1 0 1.120486 -1.519838 -0.034032 8 6 0 -1.505986 -0.510266 0.006569 9 1 0 -1.121166 -1.519707 0.035134 10 1 0 -2.585356 -0.467815 -0.007126 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7119838 5.8627441 4.5700047 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 70.7015971980 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000064 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469108205435E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 -0.000074603 -0.000280493 0.000064362 2 1 0.000064814 -0.000069339 0.000004628 3 6 -0.000282958 0.000315459 -0.000017854 4 1 -0.000080875 -0.000152883 -0.000054673 5 6 0.000116849 0.000206944 -0.000008158 6 1 -0.000012101 0.000005709 -0.000000813 7 1 0.000058033 -0.000000044 -0.000038185 8 6 0.000181327 -0.000008766 0.000074095 9 1 0.000022561 0.000029112 -0.000022076 10 1 0.000006954 -0.000045701 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315459 RMS 0.000117501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267886 RMS 0.000082034 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -2.24D-06 DEPred=-1.20D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 1.4270D+00 9.6005D-02 Trust test= 1.86D+00 RLast= 3.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.01515 0.01914 0.02269 0.02670 Eigenvalues --- 0.02792 0.04478 0.12858 0.15991 0.16000 Eigenvalues --- 0.16020 0.16261 0.18552 0.20003 0.22617 Eigenvalues --- 0.34127 0.36965 0.37104 0.37230 0.37254 Eigenvalues --- 0.37277 0.45620 0.58132 1.64317 Eigenvalue 1 is 3.62D-05 Eigenvector: D3 D4 D1 D2 D6 1 -0.51669 -0.50842 -0.48497 -0.47671 -0.05332 D10 A6 D5 A4 D9 1 -0.03543 -0.03399 -0.03358 0.03240 -0.03236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.62654734D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.76841 -1.48848 -1.05966 -0.22027 Iteration 1 RMS(Cart)= 0.11220432 RMS(Int)= 0.02723433 Iteration 2 RMS(Cart)= 0.04209908 RMS(Int)= 0.00076010 Iteration 3 RMS(Cart)= 0.00115651 RMS(Int)= 0.00002279 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06872 -0.00007 0.00081 -0.00008 0.00074 2.06945 R2 2.77533 -0.00018 0.00340 0.00773 0.01113 2.78646 R3 2.52295 0.00027 -0.00161 -0.00429 -0.00590 2.51705 R4 2.06790 0.00017 -0.00448 -0.00545 -0.00993 2.05796 R5 2.52297 0.00021 -0.00175 -0.00583 -0.00758 2.51540 R6 2.04159 0.00001 0.00039 0.00109 0.00148 2.04307 R7 2.04211 0.00006 -0.00088 -0.00184 -0.00272 2.03938 R8 2.04219 0.00004 -0.00017 0.00009 -0.00009 2.04211 R9 2.04145 0.00005 -0.00069 -0.00114 -0.00183 2.03962 A1 1.99571 -0.00008 0.00207 0.00492 0.00694 2.00266 A2 2.10092 0.00006 -0.00065 0.00049 -0.00022 2.10070 A3 2.18655 0.00002 -0.00142 -0.00543 -0.00690 2.17965 A4 1.99452 0.00009 -0.00650 -0.01179 -0.01829 1.97622 A5 2.18695 -0.00007 0.00085 -0.00184 -0.00101 2.18595 A6 2.10171 -0.00001 0.00565 0.01365 0.01929 2.12101 A7 2.14768 -0.00001 0.00175 0.00397 0.00570 2.15338 A8 2.16105 0.00000 0.00150 0.00245 0.00393 2.16498 A9 1.97446 0.00001 -0.00325 -0.00642 -0.00969 1.96477 A10 2.16104 0.00000 0.00051 -0.00002 0.00049 2.16153 A11 2.14764 -0.00001 0.00164 0.00292 0.00456 2.15221 A12 1.97450 0.00001 -0.00215 -0.00290 -0.00506 1.96944 D1 0.04298 0.00003 0.05318 0.21523 0.26837 0.31136 D2 -3.09717 0.00003 0.05398 0.20893 0.26292 -2.83425 D3 -3.09749 0.00005 0.05499 0.23219 0.28716 -2.81033 D4 0.04554 0.00005 0.05578 0.22588 0.28171 0.32725 D5 0.00031 0.00001 0.00068 0.01916 0.01982 0.02013 D6 -3.14088 0.00004 0.00104 0.03078 0.03180 -3.10907 D7 3.14072 -0.00001 -0.00123 0.00126 0.00005 3.14077 D8 -0.00047 0.00002 -0.00086 0.01288 0.01203 0.01157 D9 0.00113 -0.00002 0.00575 0.01246 0.01823 0.01936 D10 3.14128 0.00000 0.00360 0.01729 0.02092 -3.12099 D11 -3.13895 -0.00002 0.00659 0.00581 0.01238 -3.12656 D12 0.00120 0.00000 0.00445 0.01064 0.01507 0.01627 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.449158 0.001800 NO RMS Displacement 0.151975 0.001200 NO Predicted change in Energy=-3.079604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609222 -0.033118 0.086560 2 1 0 -3.683370 0.009964 0.295396 3 6 0 -2.060178 -1.395296 -0.044843 4 1 0 -2.823905 -2.150880 -0.223152 5 6 0 -1.904666 1.088797 -0.051416 6 1 0 -2.332942 2.076355 0.049520 7 1 0 -0.851588 1.115922 -0.285838 8 6 0 -0.770388 -1.714589 0.034509 9 1 0 0.016468 -0.998342 0.223246 10 1 0 -0.400564 -2.721522 -0.084875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095108 0.000000 3 C 1.474532 2.173769 0.000000 4 H 2.151029 2.382608 1.089028 0.000000 5 C 1.331965 2.109015 2.488964 3.371943 0.000000 6 H 2.127811 2.480743 3.483628 4.264377 1.081147 7 H 2.132663 3.095152 2.797317 3.816538 1.079196 8 C 2.492261 3.395233 1.331091 2.115106 3.025383 9 H 2.800820 3.835452 2.131174 3.097634 2.849973 10 H 3.483544 4.287475 2.124805 2.493459 4.096581 6 7 8 9 10 6 H 0.000000 7 H 1.797027 0.000000 8 C 4.100373 2.849738 0.000000 9 H 3.873458 2.341538 1.080636 0.000000 10 H 5.174145 3.869081 1.079323 1.799501 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 0.735130 0.571842 0.065815 2 1 0 1.179535 1.555873 0.248709 3 6 0 -0.733951 0.571995 -0.060853 4 1 0 -1.147580 1.559024 -0.262510 5 6 0 1.509433 -0.505967 -0.047820 6 1 0 2.585876 -0.477937 0.048945 7 1 0 1.137923 -1.497510 -0.256358 8 6 0 -1.514433 -0.500775 0.047841 9 1 0 -1.145916 -1.494182 0.260236 10 1 0 -2.586916 -0.467837 -0.068914 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8894198 5.8037415 4.5767199 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 70.6911129151 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000037 0.000270 0.001107 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468750567379E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 -0.000134807 -0.004221287 0.000439412 2 1 0.000627188 -0.001020128 0.000721385 3 6 -0.005658237 0.006439867 -0.000666630 4 1 -0.000838771 -0.003075286 -0.000585962 5 6 0.001527219 0.003677447 -0.000843697 6 1 -0.000466690 -0.000383257 -0.000058047 7 1 0.001098355 -0.000474623 0.000292362 8 6 0.003859518 -0.000499306 0.000216293 9 1 0.000096722 0.000409524 0.000014618 10 1 -0.000110496 -0.000852951 0.000470268 ------------------------------------------------------------------- Cartesian Forces: Max 0.006439867 RMS 0.002154099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003994355 RMS 0.001357817 Search for a local minimum. Step number 8 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 6 7 8 DE= -3.58D-05 DEPred=-3.08D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6622D+00 Trust test= 1.16D+00 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.01532 0.01921 0.02277 0.02680 Eigenvalues --- 0.02836 0.04454 0.12868 0.15983 0.16013 Eigenvalues --- 0.16036 0.16252 0.18545 0.21048 0.23159 Eigenvalues --- 0.34207 0.36976 0.37173 0.37233 0.37260 Eigenvalues --- 0.37288 0.49275 0.59052 3.05099 RFO step: Lambda=-4.03991030D-05 EMin= 4.96408374D-05 Quartic linear search produced a step of 0.00348. Iteration 1 RMS(Cart)= 0.10980960 RMS(Int)= 0.00921422 Iteration 2 RMS(Cart)= 0.01448602 RMS(Int)= 0.00008065 Iteration 3 RMS(Cart)= 0.00011371 RMS(Int)= 0.00001020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06945 -0.00052 0.00000 0.00061 0.00061 2.07006 R2 2.78646 -0.00318 0.00004 0.00685 0.00689 2.79336 R3 2.51705 0.00358 -0.00002 -0.00428 -0.00430 2.51275 R4 2.05796 0.00282 -0.00003 -0.00633 -0.00636 2.05160 R5 2.51540 0.00399 -0.00003 -0.00508 -0.00510 2.51029 R6 2.04307 -0.00017 0.00001 0.00099 0.00099 2.04407 R7 2.03938 0.00100 -0.00001 -0.00173 -0.00174 2.03764 R8 2.04211 0.00034 0.00000 0.00000 0.00000 2.04210 R9 2.03962 0.00071 -0.00001 -0.00112 -0.00112 2.03850 A1 2.00266 -0.00111 0.00002 0.00502 0.00502 2.00768 A2 2.10070 0.00095 0.00000 0.00162 0.00160 2.10230 A3 2.17965 0.00016 -0.00002 -0.00685 -0.00689 2.17276 A4 1.97622 0.00220 -0.00006 -0.01128 -0.01134 1.96488 A5 2.18595 -0.00111 0.00000 -0.00333 -0.00334 2.18261 A6 2.12101 -0.00109 0.00007 0.01460 0.01466 2.13567 A7 2.15338 -0.00043 0.00002 0.00403 0.00405 2.15742 A8 2.16498 -0.00028 0.00001 0.00224 0.00225 2.16723 A9 1.96477 0.00072 -0.00003 -0.00634 -0.00638 1.95839 A10 2.16153 -0.00011 0.00000 -0.00023 -0.00022 2.16131 A11 2.15221 -0.00027 0.00002 0.00351 0.00353 2.15574 A12 1.96944 0.00037 -0.00002 -0.00329 -0.00331 1.96614 D1 0.31136 0.00015 0.00093 0.21500 0.21592 0.52728 D2 -2.83425 0.00057 0.00091 0.21095 0.21187 -2.62238 D3 -2.81033 -0.00010 0.00100 0.22687 0.22786 -2.58247 D4 0.32725 0.00032 0.00098 0.22281 0.22381 0.55106 D5 0.02013 -0.00025 0.00007 0.01256 0.01263 0.03275 D6 -3.10907 -0.00056 0.00011 0.01992 0.02003 -3.08904 D7 3.14077 -0.00001 0.00000 0.00010 0.00011 3.14087 D8 0.01157 -0.00033 0.00004 0.00746 0.00751 0.01908 D9 0.01936 -0.00028 0.00006 0.01201 0.01209 0.03145 D10 -3.12099 -0.00075 0.00007 0.01368 0.01377 -3.10722 D11 -3.12656 0.00018 0.00004 0.00758 0.00760 -3.11896 D12 0.01627 -0.00028 0.00005 0.00925 0.00929 0.02556 Item Value Threshold Converged? Maximum Force 0.003994 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.343602 0.001800 NO RMS Displacement 0.120805 0.001200 NO Predicted change in Energy=-2.439272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594500 -0.032090 0.126350 2 1 0 -3.639012 0.002202 0.454659 3 6 0 -2.047295 -1.390004 -0.077738 4 1 0 -2.805742 -2.103115 -0.385781 5 6 0 -1.920273 1.092468 -0.094689 6 1 0 -2.335287 2.079472 0.058945 7 1 0 -0.907412 1.129005 -0.462730 8 6 0 -0.773125 -1.730824 0.080235 9 1 0 -0.002922 -1.045960 0.405073 10 1 0 -0.394788 -2.723861 -0.105216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095430 0.000000 3 C 1.478180 2.180653 0.000000 4 H 2.143839 2.415168 1.085661 0.000000 5 C 1.329689 2.108205 2.485778 3.328745 0.000000 6 H 2.128481 2.484218 3.484090 4.232392 1.081673 7 H 2.131061 3.094014 2.791587 3.749157 1.078275 8 C 2.491030 3.369997 1.328391 2.118326 3.052462 9 H 2.796765 3.784475 2.128598 3.098197 2.915282 10 H 3.483962 4.274327 2.123843 2.505343 4.109938 6 7 8 9 10 6 H 0.000000 7 H 1.792863 0.000000 8 C 4.118150 2.914012 0.000000 9 H 3.915106 2.510310 1.080634 0.000000 10 H 5.183097 3.903226 1.078728 1.797027 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 0.732262 0.558512 0.110819 2 1 0 1.156660 1.520979 0.416614 3 6 0 -0.730361 0.559561 -0.103072 4 1 0 -1.101809 1.522749 -0.439162 5 6 0 1.519962 -0.496122 -0.077191 6 1 0 2.589569 -0.480755 0.083186 7 1 0 1.173362 -1.457098 -0.422257 8 6 0 -1.528572 -0.486830 0.077336 9 1 0 -1.187830 -1.449784 0.430017 10 1 0 -2.589690 -0.466813 -0.115750 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2018496 5.6995496 4.5875187 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 70.6564612952 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000181 0.001165 0.000823 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468918229976E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.000579457 -0.006460062 0.000993923 2 1 0.001127214 -0.001690858 0.001030607 3 6 -0.008408378 0.010050799 -0.000649985 4 1 -0.001416794 -0.004751482 -0.001447229 5 6 0.002303220 0.005848333 -0.001566492 6 1 -0.000788256 -0.000659614 -0.000043324 7 1 0.001916500 -0.000890035 0.000396131 8 6 0.006029855 -0.000810992 0.000664552 9 1 0.000106250 0.000785691 -0.000018294 10 1 -0.000290153 -0.001421780 0.000640111 ------------------------------------------------------------------- Cartesian Forces: Max 0.010050799 RMS 0.003343217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006131585 RMS 0.002142030 Search for a local minimum. Step number 9 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 6 7 9 8 DE= 1.68D-05 DEPred=-2.44D-05 R=-6.87D-01 Trust test=-6.87D-01 RLast= 4.42D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56443. Iteration 1 RMS(Cart)= 0.06845412 RMS(Int)= 0.00204410 Iteration 2 RMS(Cart)= 0.00292689 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07006 -0.00082 -0.00034 0.00000 -0.00034 2.06972 R2 2.79336 -0.00490 -0.00389 0.00000 -0.00389 2.78946 R3 2.51275 0.00558 0.00243 0.00000 0.00243 2.51518 R4 2.05160 0.00452 0.00359 0.00000 0.00359 2.05519 R5 2.51029 0.00613 0.00288 0.00000 0.00288 2.51317 R6 2.04407 -0.00031 -0.00056 0.00000 -0.00056 2.04350 R7 2.03764 0.00163 0.00098 0.00000 0.00098 2.03863 R8 2.04210 0.00057 0.00000 0.00000 0.00000 2.04210 R9 2.03850 0.00110 0.00063 0.00000 0.00063 2.03913 A1 2.00768 -0.00163 -0.00284 0.00000 -0.00283 2.00485 A2 2.10230 0.00182 -0.00090 0.00000 -0.00090 2.10141 A3 2.17276 -0.00018 0.00389 0.00000 0.00389 2.17666 A4 1.96488 0.00360 0.00640 0.00000 0.00640 1.97128 A5 2.18261 -0.00207 0.00189 0.00000 0.00189 2.18449 A6 2.13567 -0.00153 -0.00828 0.00000 -0.00827 2.12739 A7 2.15742 -0.00065 -0.00228 0.00000 -0.00228 2.15514 A8 2.16723 -0.00061 -0.00127 0.00000 -0.00127 2.16596 A9 1.95839 0.00127 0.00360 0.00000 0.00360 1.96200 A10 2.16131 -0.00032 0.00013 0.00000 0.00013 2.16143 A11 2.15574 -0.00038 -0.00199 0.00000 -0.00199 2.15375 A12 1.96614 0.00070 0.00187 0.00000 0.00187 1.96800 D1 0.52728 0.00012 -0.12187 0.00000 -0.12187 0.40541 D2 -2.62238 0.00073 -0.11959 0.00000 -0.11959 -2.74197 D3 -2.58247 -0.00036 -0.12861 0.00000 -0.12861 -2.71108 D4 0.55106 0.00025 -0.12633 0.00000 -0.12633 0.42473 D5 0.03275 -0.00048 -0.00713 0.00000 -0.00713 0.02563 D6 -3.08904 -0.00109 -0.01131 0.00000 -0.01130 -3.10035 D7 3.14087 -0.00004 -0.00006 0.00000 -0.00006 3.14081 D8 0.01908 -0.00065 -0.00424 0.00000 -0.00424 0.01484 D9 0.03145 -0.00054 -0.00682 0.00000 -0.00683 0.02462 D10 -3.10722 -0.00121 -0.00777 0.00000 -0.00778 -3.11500 D11 -3.11896 0.00015 -0.00429 0.00000 -0.00429 -3.12325 D12 0.02556 -0.00052 -0.00524 0.00000 -0.00524 0.02032 Item Value Threshold Converged? Maximum Force 0.006132 0.000450 NO RMS Force 0.002142 0.000300 NO Maximum Displacement 0.192387 0.001800 NO RMS Displacement 0.068315 0.001200 NO Predicted change in Energy=-1.984644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603872 -0.032872 0.104073 2 1 0 -3.666707 0.007030 0.365529 3 6 0 -2.055410 -1.393553 -0.059234 4 1 0 -2.817776 -2.132560 -0.294730 5 6 0 -1.910560 1.089784 -0.070432 6 1 0 -2.333175 2.077352 0.053991 7 1 0 -0.872893 1.120394 -0.363871 8 6 0 -0.771350 -1.720507 0.054620 9 1 0 0.009310 -1.015867 0.303266 10 1 0 -0.397921 -2.721911 -0.094105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095248 0.000000 3 C 1.476121 2.176771 0.000000 4 H 2.147903 2.394675 1.087562 0.000000 5 C 1.330973 2.108666 2.487583 3.355123 0.000000 6 H 2.128105 2.482257 3.483842 4.252035 1.081376 7 H 2.131967 3.094673 2.794831 3.790654 1.078795 8 C 2.491726 3.385874 1.329915 2.116528 3.034992 9 H 2.799049 3.816188 2.130052 3.097905 2.873902 10 H 3.483738 4.282913 2.124387 2.498656 4.100934 6 7 8 9 10 6 H 0.000000 7 H 1.795217 0.000000 8 C 4.106462 2.873354 0.000000 9 H 3.888107 2.405610 1.080635 0.000000 10 H 5.176878 3.880938 1.079064 1.798424 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 0.734207 0.566944 0.085439 2 1 0 1.171454 1.542762 0.322424 3 6 0 -0.732706 0.567458 -0.079185 4 1 0 -1.129749 1.545761 -0.340088 5 6 0 1.512988 -0.502404 -0.061140 6 1 0 2.586902 -0.479897 0.063663 7 1 0 1.150564 -1.482296 -0.329951 8 6 0 -1.519530 -0.495498 0.061192 9 1 0 -1.161224 -1.477459 0.335310 10 1 0 -2.587705 -0.467868 -0.089198 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0002837 5.7656878 4.5817119 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 70.6797093547 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000369 0.000354 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 -0.000816 -0.000469 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.468647029554E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-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 -0.000313924 -0.005233459 0.000673907 2 1 0.000839210 -0.001306256 0.000865941 3 6 -0.006934190 0.008038156 -0.000725018 4 1 -0.001075202 -0.003831084 -0.000906861 5 6 0.001896775 0.004655282 -0.001138957 6 1 -0.000606192 -0.000501184 -0.000060384 7 1 0.001437357 -0.000646406 0.000337209 8 6 0.004837442 -0.000635444 0.000377279 9 1 0.000101073 0.000556733 0.000016650 10 1 -0.000182350 -0.001096337 0.000560234 ------------------------------------------------------------------- Cartesian Forces: Max 0.008038156 RMS 0.002686891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004962744 RMS 0.001704036 Search for a local minimum. Step number 10 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 9 8 10 ITU= 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.01538 0.01925 0.02284 0.02685 Eigenvalues --- 0.02833 0.04448 0.12888 0.15986 0.16018 Eigenvalues --- 0.16053 0.16248 0.18510 0.20407 0.22892 Eigenvalues --- 0.34099 0.36977 0.37100 0.37235 0.37258 Eigenvalues --- 0.37281 0.45134 0.57840 1.47537 RFO step: Lambda=-1.19056653D-04 EMin= 3.37233469D-04 Quartic linear search produced a step of 0.01006. Iteration 1 RMS(Cart)= 0.06340846 RMS(Int)= 0.00179770 Iteration 2 RMS(Cart)= 0.00268489 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06972 -0.00066 0.00000 0.00010 0.00010 2.06982 R2 2.78946 -0.00393 0.00003 -0.00085 -0.00082 2.78864 R3 2.51518 0.00449 -0.00002 -0.00105 -0.00107 2.51410 R4 2.05519 0.00355 -0.00003 0.00051 0.00048 2.05567 R5 2.51317 0.00496 -0.00002 -0.00055 -0.00057 2.51260 R6 2.04350 -0.00023 0.00000 0.00015 0.00016 2.04366 R7 2.03863 0.00127 -0.00001 0.00016 0.00016 2.03878 R8 2.04210 0.00044 0.00000 0.00026 0.00026 2.04236 R9 2.03913 0.00088 0.00000 0.00022 0.00022 2.03935 A1 2.00485 -0.00135 0.00002 0.00153 0.00155 2.00640 A2 2.10141 0.00130 0.00001 0.00562 0.00563 2.10703 A3 2.17666 0.00006 -0.00003 -0.00716 -0.00719 2.16946 A4 1.97128 0.00281 -0.00005 0.00139 0.00134 1.97262 A5 2.18449 -0.00150 -0.00001 -0.00798 -0.00800 2.17650 A6 2.12739 -0.00131 0.00006 0.00658 0.00664 2.13403 A7 2.15514 -0.00053 0.00002 0.00116 0.00117 2.15631 A8 2.16596 -0.00041 0.00001 -0.00092 -0.00091 2.16505 A9 1.96200 0.00095 -0.00003 -0.00024 -0.00026 1.96173 A10 2.16143 -0.00019 0.00000 -0.00176 -0.00176 2.15968 A11 2.15375 -0.00032 0.00002 0.00165 0.00167 2.15542 A12 1.96800 0.00051 -0.00001 0.00010 0.00008 1.96809 D1 0.40541 0.00015 0.00095 0.11963 0.12058 0.52599 D2 -2.74197 0.00067 0.00093 0.11708 0.11801 -2.62396 D3 -2.71108 -0.00019 0.00100 0.12028 0.12127 -2.58981 D4 0.42473 0.00033 0.00098 0.11772 0.11870 0.54343 D5 0.02563 -0.00034 0.00006 0.00074 0.00079 0.02642 D6 -3.10035 -0.00077 0.00009 0.00109 0.00118 -3.09917 D7 3.14081 -0.00003 0.00000 -0.00001 -0.00001 3.14080 D8 0.01484 -0.00045 0.00003 0.00035 0.00038 0.01522 D9 0.02462 -0.00038 0.00005 0.00006 0.00012 0.02474 D10 -3.11500 -0.00096 0.00006 0.00142 0.00148 -3.11352 D11 -3.12325 0.00020 0.00003 -0.00273 -0.00270 -3.12595 D12 0.02032 -0.00038 0.00004 -0.00138 -0.00134 0.01898 Item Value Threshold Converged? Maximum Force 0.004963 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.172549 0.001800 NO RMS Displacement 0.063459 0.001200 NO Predicted change in Energy=-6.300857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597317 -0.033468 0.124532 2 1 0 -3.641272 0.000693 0.454199 3 6 0 -2.052595 -1.389784 -0.078770 4 1 0 -2.808042 -2.110206 -0.384763 5 6 0 -1.916315 1.088440 -0.093505 6 1 0 -2.328103 2.076741 0.058957 7 1 0 -0.900000 1.117710 -0.454367 8 6 0 -0.775277 -1.723951 0.078262 9 1 0 -0.008133 -1.031488 0.394575 10 1 0 -0.393300 -2.717397 -0.100014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095304 0.000000 3 C 1.475686 2.177470 0.000000 4 H 2.148634 2.419509 1.087814 0.000000 5 C 1.330406 2.111551 2.482012 3.333368 0.000000 6 H 2.128322 2.488092 3.480182 4.237659 1.081458 7 H 2.131013 3.096416 2.785152 3.750321 1.078877 8 C 2.485901 3.365955 1.329612 2.120312 3.039904 9 H 2.787981 3.777387 2.128910 3.100080 2.893696 10 H 3.480171 4.271357 2.125151 2.506141 4.099270 6 7 8 9 10 6 H 0.000000 7 H 1.795194 0.000000 8 C 4.105716 2.893836 0.000000 9 H 3.893069 2.476929 1.080773 0.000000 10 H 5.172281 3.884631 1.079177 1.798684 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 0.730882 0.561494 0.109144 2 1 0 1.154164 1.523837 0.416419 3 6 0 -0.729534 0.562750 -0.102590 4 1 0 -1.110288 1.525733 -0.435800 5 6 0 1.514548 -0.497358 -0.077080 6 1 0 2.584282 -0.484393 0.081200 7 1 0 1.160613 -1.458809 -0.415189 8 6 0 -1.521427 -0.490072 0.077247 9 1 0 -1.171036 -1.453087 0.420608 10 1 0 -2.584543 -0.474162 -0.107567 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0664039 5.7405876 4.6054923 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 70.6881195367 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000505 0.000046 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.467597724292E-01 A.U. after 12 cycles NFock= 11 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 -0.000913507 -0.005052920 0.001030053 2 1 0.001048783 -0.001206727 0.000721040 3 6 -0.006640822 0.007523294 -0.000896871 4 1 -0.000772919 -0.003691690 -0.000893455 5 6 0.001763131 0.005305715 -0.001187913 6 1 -0.000641182 -0.000557001 -0.000070015 7 1 0.001481629 -0.000670091 0.000256170 8 6 0.004882958 -0.001110667 0.000347106 9 1 0.000099337 0.000524504 0.000113073 10 1 -0.000307408 -0.001064416 0.000580811 ------------------------------------------------------------------- Cartesian Forces: Max 0.007523294 RMS 0.002647005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005028802 RMS 0.001661284 Search for a local minimum. Step number 11 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 9 8 10 11 DE= -1.05D-04 DEPred=-6.30D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.2000D+00 7.1926D-01 Trust test= 1.67D+00 RLast= 2.40D-01 DXMaxT set to 7.19D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.01602 0.01932 0.02284 0.02632 Eigenvalues --- 0.02717 0.04359 0.12631 0.13940 0.16006 Eigenvalues --- 0.16020 0.16133 0.16319 0.19299 0.25272 Eigenvalues --- 0.35097 0.36070 0.37016 0.37241 0.37267 Eigenvalues --- 0.37410 0.37811 0.56391 0.88572 RFO step: Lambda=-2.83631208D-04 EMin= 3.82123944D-04 Quartic linear search produced a step of 1.32151. Iteration 1 RMS(Cart)= 0.07903190 RMS(Int)= 0.00282783 Iteration 2 RMS(Cart)= 0.00486679 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00001044 RMS(Int)= 0.00002337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06982 -0.00082 0.00014 -0.00223 -0.00210 2.06773 R2 2.78864 -0.00291 -0.00109 -0.00526 -0.00635 2.78229 R3 2.51410 0.00494 -0.00142 0.00581 0.00439 2.51850 R4 2.05567 0.00323 0.00063 0.00825 0.00888 2.06455 R5 2.51260 0.00503 -0.00076 0.00557 0.00482 2.51742 R6 2.04366 -0.00027 0.00021 -0.00138 -0.00117 2.04249 R7 2.03878 0.00129 0.00021 0.00290 0.00311 2.04189 R8 2.04236 0.00044 0.00034 0.00051 0.00085 2.04322 R9 2.03935 0.00078 0.00028 0.00134 0.00162 2.04097 A1 2.00640 -0.00152 0.00205 -0.00532 -0.00328 2.00312 A2 2.10703 0.00091 0.00744 0.00738 0.01482 2.12185 A3 2.16946 0.00062 -0.00951 -0.00206 -0.01156 2.15790 A4 1.97262 0.00258 0.00177 0.01693 0.01866 1.99128 A5 2.17650 -0.00077 -0.01057 -0.00582 -0.01642 2.16008 A6 2.13403 -0.00181 0.00878 -0.01097 -0.00223 2.13180 A7 2.15631 -0.00057 0.00155 -0.00383 -0.00228 2.15403 A8 2.16505 -0.00042 -0.00121 -0.00543 -0.00664 2.15841 A9 1.96173 0.00099 -0.00035 0.00926 0.00891 1.97064 A10 2.15968 -0.00012 -0.00232 -0.00284 -0.00517 2.15451 A11 2.15542 -0.00041 0.00221 -0.00302 -0.00082 2.15460 A12 1.96809 0.00053 0.00011 0.00588 0.00599 1.97407 D1 0.52599 0.00004 0.15935 -0.01368 0.14563 0.67161 D2 -2.62396 0.00068 0.15595 0.00512 0.16112 -2.46284 D3 -2.58981 -0.00026 0.16026 -0.01385 0.14636 -2.44344 D4 0.54343 0.00039 0.15687 0.00495 0.16186 0.70529 D5 0.02642 -0.00037 0.00105 -0.01366 -0.01261 0.01381 D6 -3.09917 -0.00077 0.00156 -0.01366 -0.01210 -3.11127 D7 3.14080 -0.00010 -0.00001 -0.01367 -0.01368 3.12712 D8 0.01522 -0.00049 0.00050 -0.01367 -0.01318 0.00204 D9 0.02474 -0.00039 0.00016 -0.02079 -0.02060 0.00414 D10 -3.11352 -0.00110 0.00196 -0.03034 -0.02835 3.14132 D11 -3.12595 0.00033 -0.00357 -0.00020 -0.00381 -3.12976 D12 0.01898 -0.00037 -0.00177 -0.00975 -0.01156 0.00742 Item Value Threshold Converged? Maximum Force 0.005029 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.219039 0.001800 NO RMS Displacement 0.079291 0.001200 NO Predicted change in Energy=-2.272411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585536 -0.033018 0.150742 2 1 0 -3.596025 -0.015562 0.570110 3 6 0 -2.050161 -1.379009 -0.112754 4 1 0 -2.788595 -2.084633 -0.500559 5 6 0 -1.923249 1.091151 -0.120908 6 1 0 -2.324988 2.077728 0.062079 7 1 0 -0.936203 1.113705 -0.559952 8 6 0 -0.782730 -1.727196 0.104124 9 1 0 -0.037468 -1.049510 0.497025 10 1 0 -0.395401 -2.716366 -0.090800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094195 0.000000 3 C 1.472327 2.171401 0.000000 4 H 2.162071 2.465629 1.092512 0.000000 5 C 1.332731 2.121438 2.473431 3.313391 0.000000 6 H 2.128614 2.501099 3.472049 4.225724 1.080839 7 H 2.130811 3.102730 2.766679 3.696519 1.080522 8 C 2.474373 3.325877 1.332161 2.125300 3.048688 9 H 2.765107 3.706443 2.128693 3.104087 2.918979 10 H 3.472087 4.239709 2.127731 2.508858 4.102732 6 7 8 9 10 6 H 0.000000 7 H 1.801384 0.000000 8 C 4.105822 2.921518 0.000000 9 H 3.898916 2.569907 1.081224 0.000000 10 H 5.170108 3.896411 1.080036 1.803348 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 0.722801 0.553624 0.141438 2 1 0 1.112836 1.494280 0.541814 3 6 0 -0.722756 0.554399 -0.138044 4 1 0 -1.096160 1.493317 -0.553477 5 6 0 1.520015 -0.487733 -0.095624 6 1 0 2.583176 -0.479911 0.098907 7 1 0 1.176072 -1.422117 -0.515334 8 6 0 -1.522642 -0.484856 0.096018 9 1 0 -1.177755 -1.419523 0.516130 10 1 0 -2.582679 -0.478646 -0.110769 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1381264 5.7018070 4.6430663 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 70.6836784089 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000045 0.000964 -0.001037 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.465166267939E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0035 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 -0.000446030 -0.001374077 -0.000754531 2 1 0.000807276 -0.000185266 0.000393130 3 6 -0.002402882 0.002243635 0.000305832 4 1 0.000440596 -0.000907977 -0.000130589 5 6 -0.000310392 0.002337382 -0.000435988 6 1 -0.000167836 -0.000362569 0.000168563 7 1 0.000507316 -0.000259793 0.000261240 8 6 0.001719285 -0.001310439 -0.000008096 9 1 0.000086841 0.000031050 0.000073856 10 1 -0.000234173 -0.000211945 0.000126584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402882 RMS 0.000941058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916676 RMS 0.000720957 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -2.43D-04 DEPred=-2.27D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 1.2097D+00 9.4005D-01 Trust test= 1.07D+00 RLast= 3.13D-01 DXMaxT set to 9.40D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.01588 0.01923 0.02232 0.02509 Eigenvalues --- 0.02769 0.04201 0.11300 0.13641 0.16019 Eigenvalues --- 0.16029 0.16109 0.16341 0.19424 0.28200 Eigenvalues --- 0.34628 0.35961 0.37110 0.37240 0.37267 Eigenvalues --- 0.37442 0.38481 0.56248 0.80565 RFO step: Lambda=-6.95949152D-05 EMin= 4.60781199D-04 Quartic linear search produced a step of 0.24261. Iteration 1 RMS(Cart)= 0.03984100 RMS(Int)= 0.00068207 Iteration 2 RMS(Cart)= 0.00086000 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06773 -0.00060 -0.00051 -0.00144 -0.00195 2.06578 R2 2.78229 -0.00007 -0.00154 0.00071 -0.00083 2.78147 R3 2.51850 0.00146 0.00107 0.00010 0.00117 2.51967 R4 2.06455 0.00033 0.00215 -0.00069 0.00146 2.06601 R5 2.51742 0.00192 0.00117 0.00078 0.00194 2.51936 R6 2.04249 -0.00024 -0.00028 -0.00065 -0.00094 2.04155 R7 2.04189 0.00035 0.00075 0.00027 0.00102 2.04291 R8 2.04322 0.00011 0.00021 0.00000 0.00021 2.04342 R9 2.04097 0.00009 0.00039 -0.00030 0.00009 2.04107 A1 2.00312 -0.00104 -0.00080 -0.00265 -0.00349 1.99963 A2 2.12185 -0.00069 0.00360 -0.00142 0.00213 2.12398 A3 2.15790 0.00174 -0.00281 0.00449 0.00164 2.15954 A4 1.99128 0.00030 0.00453 0.00056 0.00507 1.99636 A5 2.16008 0.00139 -0.00398 0.00482 0.00083 2.16091 A6 2.13180 -0.00169 -0.00054 -0.00535 -0.00590 2.12591 A7 2.15403 -0.00030 -0.00055 -0.00100 -0.00158 2.15246 A8 2.15841 -0.00011 -0.00161 -0.00122 -0.00285 2.15556 A9 1.97064 0.00042 0.00216 0.00238 0.00452 1.97516 A10 2.15451 0.00020 -0.00125 0.00052 -0.00073 2.15377 A11 2.15460 -0.00034 -0.00020 -0.00159 -0.00179 2.15281 A12 1.97407 0.00014 0.00145 0.00108 0.00253 1.97660 D1 0.67161 0.00018 0.03533 0.05275 0.08806 0.75967 D2 -2.46284 0.00040 0.03909 0.04812 0.08721 -2.37564 D3 -2.44344 -0.00016 0.03551 0.03506 0.07057 -2.37287 D4 0.70529 0.00006 0.03927 0.03043 0.06972 0.77501 D5 0.01381 -0.00010 -0.00306 -0.00684 -0.00991 0.00390 D6 -3.11127 -0.00056 -0.00294 -0.01993 -0.02288 -3.13415 D7 3.12712 0.00026 -0.00332 0.01200 0.00870 3.13582 D8 0.00204 -0.00020 -0.00320 -0.00108 -0.00427 -0.00223 D9 0.00414 -0.00008 -0.00500 -0.00111 -0.00610 -0.00196 D10 3.14132 -0.00031 -0.00688 0.00339 -0.00348 3.13783 D11 -3.12976 0.00015 -0.00092 -0.00613 -0.00706 -3.13682 D12 0.00742 -0.00009 -0.00280 -0.00163 -0.00444 0.00298 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.102952 0.001800 NO RMS Displacement 0.039922 0.001200 NO Predicted change in Energy=-4.733845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577965 -0.030250 0.155465 2 1 0 -3.565320 -0.022461 0.624589 3 6 0 -2.044304 -1.372962 -0.125223 4 1 0 -2.772189 -2.067620 -0.552902 5 6 0 -1.933322 1.099168 -0.138943 6 1 0 -2.333573 2.081609 0.065383 7 1 0 -0.959925 1.125679 -0.608505 8 6 0 -0.785395 -1.737039 0.119713 9 1 0 -0.045845 -1.073062 0.545719 10 1 0 -0.402516 -2.725772 -0.086189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093165 0.000000 3 C 1.471889 2.167848 0.000000 4 H 2.165729 2.489622 1.093287 0.000000 5 C 1.333351 2.122369 2.474658 3.302060 0.000000 6 H 2.127861 2.501404 3.471898 4.217909 1.080343 7 H 2.130229 3.102714 2.766342 3.672132 1.081061 8 C 2.475422 3.304945 1.333190 2.123451 3.070621 9 H 2.766114 3.673784 2.129305 3.103074 2.958025 10 H 3.472293 4.220951 2.127695 2.503265 4.120233 6 7 8 9 10 6 H 0.000000 7 H 1.804117 0.000000 8 C 4.120908 2.959040 0.000000 9 H 3.926369 2.646174 1.081334 0.000000 10 H 5.182941 3.926474 1.080086 1.804986 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 0.720131 0.546722 0.152600 2 1 0 1.088706 1.470632 0.605979 3 6 0 -0.719888 0.546530 -0.152038 4 1 0 -1.084884 1.470738 -0.607991 5 6 0 1.531368 -0.479859 -0.104010 6 1 0 2.588680 -0.470674 0.117685 7 1 0 1.199826 -1.403643 -0.557217 8 6 0 -1.532197 -0.479130 0.104027 9 1 0 -1.199984 -1.402739 0.557748 10 1 0 -2.588823 -0.469893 -0.119674 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3587952 5.6303722 4.6364576 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 70.6408591516 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000111 0.001123 -0.000376 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464677832735E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0035 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 0.000634356 -0.000550012 0.000022275 2 1 -0.000049993 0.000010866 -0.000105685 3 6 -0.000516378 0.000897590 -0.000185431 4 1 0.000143093 -0.000261046 0.000190673 5 6 -0.000243905 0.000693853 0.000358341 6 1 -0.000150130 -0.000131194 -0.000148832 7 1 0.000008144 -0.000069392 -0.000098647 8 6 0.000336635 -0.000384219 -0.000350523 9 1 -0.000023693 -0.000121376 0.000125816 10 1 -0.000138129 -0.000085069 0.000192013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897590 RMS 0.000325312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060680 RMS 0.000332072 Search for a local minimum. Step number 13 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 9 11 12 13 DE= -4.88D-05 DEPred=-4.73D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.5810D+00 4.8532D-01 Trust test= 1.03D+00 RLast= 1.62D-01 DXMaxT set to 9.40D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.01864 0.01883 0.02078 0.02456 Eigenvalues --- 0.03229 0.04063 0.10180 0.13589 0.16019 Eigenvalues --- 0.16038 0.16091 0.16350 0.19422 0.24842 Eigenvalues --- 0.34630 0.36240 0.37107 0.37239 0.37267 Eigenvalues --- 0.37415 0.38571 0.56220 0.77749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-8.83050367D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09129 -0.09129 Iteration 1 RMS(Cart)= 0.01018147 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00005964 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06578 0.00000 -0.00018 -0.00013 -0.00031 2.06547 R2 2.78147 -0.00011 -0.00008 -0.00178 -0.00185 2.77961 R3 2.51967 0.00021 0.00011 0.00010 0.00021 2.51988 R4 2.06601 0.00000 0.00013 0.00075 0.00089 2.06690 R5 2.51936 0.00032 0.00018 0.00082 0.00100 2.52036 R6 2.04155 -0.00009 -0.00009 -0.00048 -0.00057 2.04098 R7 2.04291 0.00005 0.00009 0.00029 0.00038 2.04329 R8 2.04342 -0.00004 0.00002 -0.00016 -0.00014 2.04329 R9 2.04107 -0.00001 0.00001 0.00007 0.00008 2.04114 A1 1.99963 -0.00052 -0.00032 -0.00254 -0.00287 1.99676 A2 2.12398 -0.00054 0.00019 -0.00117 -0.00099 2.12299 A3 2.15954 0.00106 0.00015 0.00365 0.00378 2.16332 A4 1.99636 -0.00015 0.00046 0.00137 0.00182 1.99817 A5 2.16091 0.00088 0.00008 0.00280 0.00286 2.16376 A6 2.12591 -0.00073 -0.00054 -0.00422 -0.00478 2.12113 A7 2.15246 -0.00011 -0.00014 -0.00111 -0.00126 2.15120 A8 2.15556 -0.00002 -0.00026 -0.00110 -0.00137 2.15420 A9 1.97516 0.00013 0.00041 0.00219 0.00259 1.97775 A10 2.15377 0.00015 -0.00007 0.00035 0.00027 2.15405 A11 2.15281 -0.00016 -0.00016 -0.00125 -0.00142 2.15138 A12 1.97660 0.00001 0.00023 0.00089 0.00111 1.97771 D1 0.75967 -0.00018 0.00804 -0.00635 0.00168 0.76136 D2 -2.37564 0.00006 0.00796 0.00389 0.01186 -2.36378 D3 -2.37287 -0.00001 0.00644 0.00233 0.00876 -2.36411 D4 0.77501 0.00023 0.00636 0.01256 0.01894 0.79394 D5 0.00390 -0.00008 -0.00090 -0.00275 -0.00366 0.00024 D6 -3.13415 0.00016 -0.00209 0.00493 0.00284 -3.13131 D7 3.13582 -0.00026 0.00079 -0.01203 -0.01124 3.12458 D8 -0.00223 -0.00002 -0.00039 -0.00435 -0.00474 -0.00697 D9 -0.00196 0.00000 -0.00056 -0.00410 -0.00464 -0.00660 D10 3.13783 -0.00033 -0.00032 -0.01285 -0.01316 3.12467 D11 -3.13682 0.00026 -0.00064 0.00685 0.00620 -3.13062 D12 0.00298 -0.00007 -0.00041 -0.00191 -0.00232 0.00065 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.021363 0.001800 NO RMS Displacement 0.010209 0.001200 NO Predicted change in Energy=-1.390782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572329 -0.028436 0.158004 2 1 0 -3.557799 -0.025452 0.630751 3 6 0 -2.040192 -1.369247 -0.129445 4 1 0 -2.768233 -2.063492 -0.558723 5 6 0 -1.935952 1.104906 -0.139794 6 1 0 -2.344125 2.084131 0.062702 7 1 0 -0.965421 1.135769 -0.615446 8 6 0 -0.784148 -1.741888 0.120141 9 1 0 -0.042693 -1.084366 0.552616 10 1 0 -0.409463 -2.734634 -0.081699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093001 0.000000 3 C 1.470907 2.164905 0.000000 4 H 2.166455 2.488347 1.093755 0.000000 5 C 1.333463 2.121753 2.476369 3.302565 0.000000 6 H 2.126993 2.499205 3.472047 4.215307 1.080042 7 H 2.129731 3.101914 2.768833 3.672686 1.081263 8 C 2.476882 3.301518 1.333718 2.121528 3.081956 9 H 2.769434 3.671972 2.129875 3.101988 2.976033 10 H 3.472600 4.214175 2.127402 2.498356 4.132264 6 7 8 9 10 6 H 0.000000 7 H 1.805575 0.000000 8 C 4.132220 2.975711 0.000000 9 H 3.946641 2.672975 1.081260 0.000000 10 H 5.194637 3.946389 1.080126 1.805618 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 0.718915 0.542786 0.156111 2 1 0 1.081703 1.466831 0.613468 3 6 0 -0.718486 0.542725 -0.156051 4 1 0 -1.083083 1.466881 -0.613550 5 6 0 1.537430 -0.477327 -0.103744 6 1 0 2.594624 -0.459335 0.116501 7 1 0 1.211665 -1.400215 -0.563401 8 6 0 -1.537537 -0.477321 0.103691 9 1 0 -1.212066 -1.400140 0.563687 10 1 0 -2.594774 -0.459194 -0.116751 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4999059 5.5972649 4.6252304 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 70.6183422742 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000489 -0.000129 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464560535119E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0035 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 0.000271575 -0.000047849 -0.000626800 2 1 -0.000213761 0.000102736 0.000157586 3 6 0.000434647 -0.000289066 0.000505588 4 1 0.000050775 0.000137583 -0.000014199 5 6 -0.000237163 0.000075637 -0.000022376 6 1 0.000076258 0.000043489 0.000103967 7 1 -0.000042966 0.000051499 0.000051008 8 6 -0.000379686 -0.000081078 0.000016001 9 1 0.000004299 -0.000068054 -0.000069743 10 1 0.000036022 0.000075102 -0.000101031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626800 RMS 0.000213350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445751 RMS 0.000167513 Search for a local minimum. Step number 14 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 9 11 12 13 14 DE= -1.17D-05 DEPred=-1.39D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 1.5810D+00 9.7894D-02 Trust test= 8.43D-01 RLast= 3.26D-02 DXMaxT set to 9.40D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.01838 0.01932 0.02199 0.02473 Eigenvalues --- 0.03836 0.04258 0.10218 0.13582 0.15941 Eigenvalues --- 0.16021 0.16077 0.16356 0.18762 0.19501 Eigenvalues --- 0.34584 0.36356 0.37115 0.37237 0.37267 Eigenvalues --- 0.37727 0.38090 0.56134 0.77900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.14325514D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85378 0.20225 -0.05603 Iteration 1 RMS(Cart)= 0.01031421 RMS(Int)= 0.00004929 Iteration 2 RMS(Cart)= 0.00008745 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06547 0.00026 -0.00006 0.00067 0.00061 2.06608 R2 2.77961 0.00019 0.00022 -0.00043 -0.00020 2.77941 R3 2.51988 0.00002 0.00003 0.00019 0.00022 2.52010 R4 2.06690 -0.00012 -0.00005 0.00002 -0.00003 2.06687 R5 2.52036 -0.00033 -0.00004 -0.00020 -0.00024 2.52012 R6 2.04098 0.00003 0.00003 0.00000 0.00003 2.04102 R7 2.04329 -0.00006 0.00000 -0.00010 -0.00010 2.04319 R8 2.04329 -0.00007 0.00003 -0.00021 -0.00018 2.04311 R9 2.04114 -0.00004 -0.00001 -0.00003 -0.00004 2.04110 A1 1.99676 -0.00012 0.00022 -0.00102 -0.00079 1.99596 A2 2.12299 -0.00033 0.00026 -0.00229 -0.00203 2.12097 A3 2.16332 0.00045 -0.00046 0.00333 0.00287 2.16619 A4 1.99817 -0.00027 0.00002 -0.00096 -0.00094 1.99723 A5 2.16376 0.00042 -0.00037 0.00296 0.00259 2.16635 A6 2.12113 -0.00014 0.00037 -0.00198 -0.00161 2.11952 A7 2.15120 0.00002 0.00010 -0.00026 -0.00017 2.15103 A8 2.15420 0.00005 0.00004 0.00030 0.00034 2.15453 A9 1.97775 -0.00006 -0.00013 -0.00002 -0.00015 1.97760 A10 2.15405 0.00006 -0.00008 0.00071 0.00063 2.15468 A11 2.15138 -0.00001 0.00011 -0.00049 -0.00038 2.15101 A12 1.97771 -0.00005 -0.00002 -0.00021 -0.00023 1.97748 D1 0.76136 0.00009 0.00469 -0.02000 -0.01531 0.74605 D2 -2.36378 -0.00001 0.00315 -0.02115 -0.01800 -2.38177 D3 -2.36411 0.00000 0.00267 -0.02164 -0.01897 -2.38307 D4 0.79394 -0.00009 0.00114 -0.02279 -0.02165 0.77229 D5 0.00024 0.00006 -0.00002 0.00024 0.00022 0.00046 D6 -3.13131 -0.00007 -0.00170 -0.00115 -0.00285 -3.13415 D7 3.12458 0.00016 0.00213 0.00201 0.00414 3.12873 D8 -0.00697 0.00003 0.00045 0.00063 0.00108 -0.00589 D9 -0.00660 0.00001 0.00034 0.00060 0.00094 -0.00566 D10 3.12467 0.00016 0.00173 0.00158 0.00331 3.12799 D11 -3.13062 -0.00009 -0.00130 -0.00064 -0.00194 -3.13256 D12 0.00065 0.00005 0.00009 0.00034 0.00043 0.00109 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.026667 0.001800 NO RMS Displacement 0.010320 0.001200 NO Predicted change in Energy=-3.238708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574184 -0.028437 0.153319 2 1 0 -3.564143 -0.023657 0.617334 3 6 0 -2.041214 -1.370679 -0.125218 4 1 0 -2.770903 -2.069084 -0.544805 5 6 0 -1.934839 1.105263 -0.137190 6 1 0 -2.344662 2.084242 0.063239 7 1 0 -0.959009 1.136884 -0.601701 8 6 0 -0.783315 -1.741277 0.117300 9 1 0 -0.038081 -1.080871 0.538505 10 1 0 -0.410006 -2.735096 -0.081676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093322 0.000000 3 C 1.470800 2.164525 0.000000 4 H 2.165714 2.482654 1.093741 0.000000 5 C 1.333579 2.120943 2.478255 3.307814 0.000000 6 H 2.127019 2.497477 3.473338 4.219184 1.080059 7 H 2.129981 3.101552 2.772377 3.682992 1.081210 8 C 2.478372 3.306548 1.333592 2.120459 3.081163 9 H 2.772689 3.681988 2.130037 3.101361 2.972110 10 H 3.473455 4.217713 2.127056 2.496376 4.132379 6 7 8 9 10 6 H 0.000000 7 H 1.805455 0.000000 8 C 4.132230 2.971808 0.000000 9 H 3.945141 2.658311 1.081167 0.000000 10 H 5.195182 3.945131 1.080105 1.805384 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 0.719739 0.544267 0.151186 2 1 0 1.086183 1.471597 0.599661 3 6 0 -0.719610 0.544095 -0.151351 4 1 0 -1.087911 1.471564 -0.599041 5 6 0 1.537295 -0.478487 -0.101817 6 1 0 2.595024 -0.458859 0.115788 7 1 0 1.209898 -1.406303 -0.550129 8 6 0 -1.537135 -0.478674 0.101758 9 1 0 -1.209911 -1.406346 0.550390 10 1 0 -2.595015 -0.458864 -0.115323 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4834911 5.6023555 4.6186397 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 70.6151892320 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000182 -0.000042 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464528115149E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 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 0.000280533 0.000009300 -0.000131267 2 1 -0.000196906 0.000070757 0.000027624 3 6 0.000212608 -0.000077620 0.000069588 4 1 -0.000046509 0.000060746 0.000012570 5 6 -0.000083313 -0.000135381 0.000089393 6 1 0.000018124 0.000030826 -0.000001729 7 1 -0.000068219 0.000032968 -0.000037480 8 6 -0.000141483 0.000035281 -0.000022245 9 1 -0.000004331 -0.000041482 0.000007467 10 1 0.000029498 0.000014605 -0.000013923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280533 RMS 0.000094720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000190324 RMS 0.000064647 Search for a local minimum. Step number 15 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 9 11 12 13 14 15 DE= -3.24D-06 DEPred=-3.24D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.5810D+00 1.1438D-01 Trust test= 1.00D+00 RLast= 3.81D-02 DXMaxT set to 9.40D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.01900 0.01971 0.02217 0.02513 Eigenvalues --- 0.04142 0.04407 0.11009 0.12747 0.13695 Eigenvalues --- 0.16022 0.16074 0.16166 0.16690 0.19462 Eigenvalues --- 0.34585 0.35830 0.37121 0.37242 0.37269 Eigenvalues --- 0.37433 0.39370 0.56917 0.78425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.62791475D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05258 -0.03072 -0.03205 0.01020 Iteration 1 RMS(Cart)= 0.00763050 RMS(Int)= 0.00002316 Iteration 2 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06608 0.00019 0.00004 0.00066 0.00070 2.06678 R2 2.77941 0.00002 -0.00004 0.00037 0.00033 2.77974 R3 2.52010 -0.00014 0.00000 -0.00034 -0.00034 2.51976 R4 2.06687 -0.00001 0.00000 -0.00032 -0.00032 2.06655 R5 2.52012 -0.00012 -0.00001 -0.00051 -0.00052 2.51961 R6 2.04102 0.00002 0.00000 0.00012 0.00012 2.04114 R7 2.04319 -0.00004 -0.00001 -0.00019 -0.00020 2.04299 R8 2.04311 -0.00003 -0.00001 -0.00007 -0.00009 2.04302 R9 2.04110 0.00000 0.00000 -0.00006 -0.00006 2.04105 A1 1.99596 0.00002 -0.00007 0.00027 0.00020 1.99616 A2 2.12097 -0.00012 -0.00015 -0.00073 -0.00088 2.12009 A3 2.16619 0.00010 0.00022 0.00045 0.00067 2.16685 A4 1.99723 -0.00013 -0.00006 -0.00146 -0.00152 1.99571 A5 2.16635 0.00010 0.00019 0.00057 0.00076 2.16711 A6 2.11952 0.00003 -0.00013 0.00090 0.00077 2.12029 A7 2.15103 0.00002 -0.00002 0.00033 0.00031 2.15134 A8 2.15453 0.00003 0.00002 0.00028 0.00030 2.15483 A9 1.97760 -0.00004 0.00000 -0.00062 -0.00062 1.97699 A10 2.15468 0.00002 0.00005 0.00015 0.00020 2.15487 A11 2.15101 0.00002 -0.00003 0.00027 0.00023 2.15124 A12 1.97748 -0.00004 -0.00001 -0.00042 -0.00043 1.97705 D1 0.74605 0.00000 -0.00167 0.01392 0.01225 0.75830 D2 -2.38177 -0.00001 -0.00158 0.01345 0.01187 -2.36990 D3 -2.38307 0.00003 -0.00153 0.01496 0.01344 -2.36964 D4 0.77229 0.00002 -0.00144 0.01449 0.01306 0.78535 D5 0.00046 0.00002 0.00003 0.00150 0.00153 0.00199 D6 -3.13415 0.00007 0.00015 0.00231 0.00246 -3.13169 D7 3.12873 -0.00001 -0.00012 0.00039 0.00027 3.12900 D8 -0.00589 0.00004 0.00000 0.00121 0.00120 -0.00468 D9 -0.00566 0.00002 0.00001 0.00123 0.00124 -0.00442 D10 3.12799 0.00002 -0.00008 0.00154 0.00147 3.12945 D11 -3.13256 0.00001 0.00011 0.00074 0.00085 -3.13171 D12 0.00109 0.00002 0.00002 0.00106 0.00108 0.00216 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.019792 0.001800 NO RMS Displacement 0.007634 0.001200 NO Predicted change in Energy=-7.791905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571938 -0.028092 0.155197 2 1 0 -3.559512 -0.024164 0.625139 3 6 0 -2.039120 -1.369913 -0.126559 4 1 0 -2.768490 -2.064186 -0.553059 5 6 0 -1.936831 1.106632 -0.139761 6 1 0 -2.346745 2.085055 0.063524 7 1 0 -0.964867 1.140380 -0.611922 8 6 0 -0.783356 -1.743941 0.120212 9 1 0 -0.039086 -1.087403 0.548978 10 1 0 -0.410409 -2.737078 -0.082643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093693 0.000000 3 C 1.470974 2.165106 0.000000 4 H 2.164703 2.485067 1.093571 0.000000 5 C 1.333401 2.120581 2.478691 3.304021 0.000000 6 H 2.127088 2.497001 3.473840 4.215951 1.080123 7 H 2.129900 3.101397 2.773295 3.677739 1.081106 8 C 2.478788 3.304486 1.333318 2.120521 3.086074 9 H 2.773544 3.678272 2.129860 3.101329 2.981540 10 H 3.473814 4.216362 2.126916 2.496923 4.136101 6 7 8 9 10 6 H 0.000000 7 H 1.805056 0.000000 8 C 4.136255 2.981320 0.000000 9 H 3.952903 2.677270 1.081120 0.000000 10 H 5.198435 3.952498 1.080075 1.805064 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 0.719290 0.542343 0.153645 2 1 0 1.083631 1.467904 0.608349 3 6 0 -0.719242 0.542276 -0.153586 4 1 0 -1.083100 1.467758 -0.608545 5 6 0 1.539557 -0.477119 -0.102902 6 1 0 2.596532 -0.457277 0.118631 7 1 0 1.216030 -1.402315 -0.559116 8 6 0 -1.539646 -0.476981 0.102909 9 1 0 -1.216390 -1.402146 0.559412 10 1 0 -2.596463 -0.457036 -0.119131 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5437931 5.5863246 4.6161055 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 70.6062277146 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000268 0.000062 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464524713544E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 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 0.000079785 -0.000049709 -0.000003993 2 1 -0.000031207 -0.000023656 0.000023602 3 6 -0.000096348 0.000171963 0.000008029 4 1 -0.000069354 -0.000076392 -0.000048883 5 6 0.000010573 -0.000026534 -0.000007419 6 1 -0.000008327 -0.000005800 -0.000003396 7 1 0.000023985 -0.000008529 0.000006889 8 6 0.000074622 0.000030544 0.000022363 9 1 0.000007964 0.000018160 -0.000007672 10 1 0.000008306 -0.000030047 0.000010480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171963 RMS 0.000049367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128292 RMS 0.000043167 Search for a local minimum. Step number 16 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 9 11 12 13 14 15 16 DE= -3.40D-07 DEPred=-7.79D-07 R= 4.37D-01 Trust test= 4.37D-01 RLast= 2.58D-02 DXMaxT set to 9.40D-01 ITU= 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.01898 0.01972 0.02252 0.02614 Eigenvalues --- 0.04127 0.04375 0.10790 0.12215 0.13854 Eigenvalues --- 0.16027 0.16076 0.16140 0.16636 0.19521 Eigenvalues --- 0.34772 0.36025 0.37128 0.37247 0.37276 Eigenvalues --- 0.37326 0.41667 0.57299 0.78597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.09528001D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63141 0.40561 -0.03061 -0.02965 0.02325 Iteration 1 RMS(Cart)= 0.00407238 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06678 0.00004 -0.00019 0.00023 0.00004 2.06682 R2 2.77974 -0.00013 -0.00012 -0.00022 -0.00034 2.77940 R3 2.51976 -0.00002 0.00011 -0.00009 0.00002 2.51978 R4 2.06655 0.00011 0.00009 0.00020 0.00029 2.06684 R5 2.51961 0.00009 0.00014 0.00008 0.00022 2.51983 R6 2.04114 0.00000 -0.00003 0.00000 -0.00002 2.04111 R7 2.04299 0.00002 0.00005 0.00000 0.00005 2.04304 R8 2.04302 0.00001 0.00002 0.00000 0.00003 2.04305 R9 2.04105 0.00003 0.00002 0.00005 0.00007 2.04112 A1 1.99616 0.00000 -0.00004 0.00001 -0.00002 1.99614 A2 2.12009 0.00005 0.00019 -0.00012 0.00007 2.12016 A3 2.16685 -0.00006 -0.00015 0.00011 -0.00004 2.16681 A4 1.99571 0.00006 0.00042 0.00000 0.00042 1.99613 A5 2.16711 -0.00009 -0.00019 -0.00004 -0.00023 2.16688 A6 2.12029 0.00004 -0.00024 0.00004 -0.00019 2.12009 A7 2.15134 0.00000 -0.00009 -0.00001 -0.00010 2.15124 A8 2.15483 -0.00001 -0.00004 0.00002 -0.00002 2.15481 A9 1.97699 0.00001 0.00013 0.00000 0.00013 1.97712 A10 2.15487 -0.00001 -0.00003 0.00001 -0.00002 2.15485 A11 2.15124 0.00001 -0.00007 0.00005 -0.00002 2.15122 A12 1.97705 0.00000 0.00010 -0.00006 0.00004 1.97709 D1 0.75830 -0.00001 -0.00712 0.00000 -0.00712 0.75118 D2 -2.36990 -0.00001 -0.00699 -0.00004 -0.00704 -2.37694 D3 -2.36964 -0.00001 -0.00724 -0.00010 -0.00734 -2.37698 D4 0.78535 -0.00001 -0.00711 -0.00014 -0.00725 0.77809 D5 0.00199 -0.00001 -0.00035 0.00004 -0.00031 0.00168 D6 -3.13169 -0.00002 -0.00046 0.00005 -0.00041 -3.13210 D7 3.12900 0.00000 -0.00022 0.00014 -0.00008 3.12892 D8 -0.00468 -0.00001 -0.00034 0.00016 -0.00018 -0.00486 D9 -0.00442 -0.00001 -0.00031 -0.00005 -0.00036 -0.00479 D10 3.12945 -0.00001 -0.00042 -0.00005 -0.00047 3.12898 D11 -3.13171 -0.00001 -0.00018 -0.00009 -0.00027 -3.13199 D12 0.00216 -0.00001 -0.00029 -0.00009 -0.00038 0.00178 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010510 0.001800 NO RMS Displacement 0.004072 0.001200 NO Predicted change in Energy=-2.146120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572918 -0.028316 0.154150 2 1 0 -3.562205 -0.023729 0.620515 3 6 0 -2.040086 -1.370343 -0.125658 4 1 0 -2.769998 -2.066614 -0.548352 5 6 0 -1.935799 1.105942 -0.138293 6 1 0 -2.345844 2.084611 0.063473 7 1 0 -0.961915 1.138939 -0.606597 8 6 0 -0.783222 -1.742698 0.118682 9 1 0 -0.038267 -1.084297 0.543416 10 1 0 -0.410101 -2.736205 -0.082230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093713 0.000000 3 C 1.470796 2.164946 0.000000 4 H 2.164950 2.483389 1.093725 0.000000 5 C 1.333410 2.120647 2.478512 3.305926 0.000000 6 H 2.127028 2.496984 3.473611 4.217453 1.080111 7 H 2.129917 3.101469 2.773130 3.680778 1.081132 8 C 2.478583 3.305970 1.333437 2.120644 3.083702 9 H 2.773279 3.680882 2.129967 3.101493 2.976995 10 H 3.473660 4.217480 2.127044 2.496945 4.134367 6 7 8 9 10 6 H 0.000000 7 H 1.805145 0.000000 8 C 4.134384 2.976876 0.000000 9 H 3.949333 2.668039 1.081134 0.000000 10 H 5.196980 3.949203 1.080112 1.805130 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 0.719490 0.543207 0.152269 2 1 0 1.085340 1.470017 0.603250 3 6 0 -0.719433 0.543205 -0.152266 4 1 0 -1.085285 1.470035 -0.603234 5 6 0 1.538440 -0.477837 -0.102232 6 1 0 2.595833 -0.457968 0.117235 7 1 0 1.213235 -1.404431 -0.554463 8 6 0 -1.538476 -0.477804 0.102228 9 1 0 -1.213400 -1.404407 0.554536 10 1 0 -2.595851 -0.457870 -0.117322 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5159291 5.5942186 4.6170565 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 70.6104743846 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000130 -0.000016 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522491099E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0035 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 0.000018448 -0.000029575 0.000002263 2 1 -0.000027612 0.000001292 0.000010437 3 6 0.000019677 0.000009843 0.000005875 4 1 -0.000016147 -0.000015082 -0.000010440 5 6 0.000012070 0.000015078 -0.000005156 6 1 0.000001110 0.000005889 -0.000000460 7 1 0.000002666 0.000003187 -0.000002424 8 6 -0.000012493 0.000010911 0.000000115 9 1 -0.000000563 0.000001688 -0.000001244 10 1 0.000002846 -0.000003232 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029575 RMS 0.000011500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029881 RMS 0.000009645 Search for a local minimum. Step number 17 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 9 11 12 13 14 15 16 17 DE= -2.22D-07 DEPred=-2.15D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.44D-02 DXMaxT set to 9.40D-01 ITU= 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.01903 0.01980 0.02246 0.02606 Eigenvalues --- 0.04146 0.04423 0.10982 0.13463 0.13870 Eigenvalues --- 0.16029 0.16092 0.16122 0.16755 0.19329 Eigenvalues --- 0.33920 0.34857 0.36962 0.37226 0.37252 Eigenvalues --- 0.37287 0.39265 0.59060 0.78610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.97938444D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10621 -0.08110 -0.03668 0.00746 0.00411 Iteration 1 RMS(Cart)= 0.00017395 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06682 0.00003 0.00002 0.00008 0.00009 2.06691 R2 2.77940 -0.00001 -0.00002 0.00001 -0.00001 2.77940 R3 2.51978 0.00003 -0.00001 0.00007 0.00006 2.51984 R4 2.06684 0.00002 0.00002 0.00005 0.00007 2.06691 R5 2.51983 -0.00001 0.00001 -0.00003 -0.00002 2.51981 R6 2.04111 0.00000 0.00000 0.00001 0.00001 2.04113 R7 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04112 0.00000 0.00001 0.00001 0.00001 2.04113 A1 1.99614 0.00000 0.00002 0.00000 0.00003 1.99616 A2 2.12016 0.00000 0.00001 -0.00002 -0.00001 2.12015 A3 2.16681 -0.00001 -0.00004 0.00002 -0.00002 2.16679 A4 1.99613 0.00001 0.00001 0.00004 0.00005 1.99618 A5 2.16688 -0.00002 -0.00005 -0.00004 -0.00008 2.16680 A6 2.12009 0.00001 0.00004 0.00000 0.00003 2.12013 A7 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A8 2.15481 0.00000 0.00001 0.00001 0.00002 2.15482 A9 1.97712 0.00000 -0.00001 -0.00003 -0.00004 1.97708 A10 2.15485 0.00000 -0.00001 -0.00002 -0.00002 2.15483 A11 2.15122 0.00000 0.00001 0.00002 0.00003 2.15125 A12 1.97709 0.00000 -0.00001 0.00000 -0.00001 1.97708 D1 0.75118 0.00000 -0.00028 -0.00002 -0.00029 0.75088 D2 -2.37694 0.00000 -0.00029 0.00000 -0.00029 -2.37723 D3 -2.37698 0.00000 -0.00026 0.00003 -0.00023 -2.37721 D4 0.77809 0.00000 -0.00027 0.00004 -0.00023 0.77786 D5 0.00168 0.00000 0.00002 0.00004 0.00006 0.00174 D6 -3.13210 0.00000 0.00004 0.00003 0.00007 -3.13204 D7 3.12892 0.00000 0.00000 0.00000 -0.00001 3.12891 D8 -0.00486 0.00000 0.00002 -0.00002 0.00000 -0.00486 D9 -0.00479 0.00000 0.00000 -0.00004 -0.00004 -0.00483 D10 3.12898 0.00000 0.00000 -0.00004 -0.00004 3.12894 D11 -3.13199 0.00000 -0.00001 -0.00003 -0.00004 -3.13202 D12 0.00178 0.00000 -0.00001 -0.00003 -0.00004 0.00174 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-4.765373D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3703 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4761 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.149 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3698 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1531 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4725 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2568 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4614 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2805 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4639 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2559 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2789 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0392 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -136.1885 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -136.1909 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 44.5814 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0961 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -179.4563 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 179.2739 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -0.2786 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) -0.2743 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 179.2772 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) -179.4495 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572918 -0.028316 0.154150 2 1 0 -3.562205 -0.023729 0.620515 3 6 0 -2.040086 -1.370343 -0.125658 4 1 0 -2.769998 -2.066614 -0.548352 5 6 0 -1.935799 1.105942 -0.138293 6 1 0 -2.345844 2.084611 0.063473 7 1 0 -0.961915 1.138939 -0.606597 8 6 0 -0.783222 -1.742698 0.118682 9 1 0 -0.038267 -1.084297 0.543416 10 1 0 -0.410101 -2.736205 -0.082230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093713 0.000000 3 C 1.470796 2.164946 0.000000 4 H 2.164950 2.483389 1.093725 0.000000 5 C 1.333410 2.120647 2.478512 3.305926 0.000000 6 H 2.127028 2.496984 3.473611 4.217453 1.080111 7 H 2.129917 3.101469 2.773130 3.680778 1.081132 8 C 2.478583 3.305970 1.333437 2.120644 3.083702 9 H 2.773279 3.680882 2.129967 3.101493 2.976995 10 H 3.473660 4.217480 2.127044 2.496945 4.134367 6 7 8 9 10 6 H 0.000000 7 H 1.805145 0.000000 8 C 4.134384 2.976876 0.000000 9 H 3.949333 2.668039 1.081134 0.000000 10 H 5.196980 3.949203 1.080112 1.805130 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 0.719490 0.543207 0.152269 2 1 0 1.085340 1.470017 0.603250 3 6 0 -0.719433 0.543205 -0.152266 4 1 0 -1.085285 1.470035 -0.603234 5 6 0 1.538440 -0.477837 -0.102232 6 1 0 2.595833 -0.457968 0.117235 7 1 0 1.213235 -1.404431 -0.554463 8 6 0 -1.538476 -0.477804 0.102228 9 1 0 -1.213400 -1.404407 0.554536 10 1 0 -2.595851 -0.457870 -0.117322 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5159291 5.5942186 4.6170565 ********************************************************************** 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 -- -1.03431 -0.94202 -0.80283 -0.68313 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112717 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112716 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858780 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331121 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851161 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846219 0.000000 0.000000 0.000000 8 C 0.000000 4.331125 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112717 2 H 0.141223 3 C -0.112716 4 H 0.141220 5 C -0.331121 6 H 0.148839 7 H 0.153781 8 C -0.331125 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028506 3 C 0.028503 5 C -0.028500 8 C -0.028509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061047438462D+01 E-N=-1.143412310929D+02 KE=-1.311235591857D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C4H6|AR3015|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.5729175346,-0.0283158425,0.1541496542|H,-3.5622054 583,-0.02372916,0.6205147582|C,-2.0400855589,-1.370343383,-0.125657889 5|H,-2.7699979307,-2.066613886,-0.5483516198|C,-1.9357990885,1.1059416 879,-0.1382927524|H,-2.3458438008,2.0846113557,0.0634733805|H,-0.96191 52898,1.1389391853,-0.6065969677|C,-0.783222279,-1.7426977754,0.118681 7591|H,-0.0382668272,-1.0842965105,0.5434160687|H,-0.4101007422,-2.736 2051616,-0.0822299013||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522 |RMSD=5.875e-009|RMSF=1.150e-005|Dipole=-0.0520685,-0.0209553,0.001329 4|PG=C01 [X(C4H6)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 6 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:58:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5729175346,-0.0283158425,0.1541496542 H,0,-3.5622054583,-0.02372916,0.6205147582 C,0,-2.0400855589,-1.370343383,-0.1256578895 H,0,-2.7699979307,-2.066613886,-0.5483516198 C,0,-1.9357990885,1.1059416879,-0.1382927524 H,0,-2.3458438008,2.0846113557,0.0634733805 H,0,-0.9619152898,1.1389391853,-0.6065969677 C,0,-0.783222279,-1.7426977754,0.1186817591 H,0,-0.0382668272,-1.0842965105,0.5434160687 H,0,-0.4101007422,-2.7362051616,-0.0822299013 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3703 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4761 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.149 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3698 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 124.1531 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 121.4725 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 123.2568 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.4614 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2805 calculate D2E/DX2 analytically ! ! A10 A(3,8,9) 123.4639 calculate D2E/DX2 analytically ! ! A11 A(3,8,10) 123.2559 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2789 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 43.0392 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -136.1885 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -136.1909 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 44.5814 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.0961 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -179.4563 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 179.2739 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -0.2786 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) -0.2743 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,10) 179.2772 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,9) -179.4495 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,10) 0.102 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 -2.572918 -0.028316 0.154150 2 1 0 -3.562205 -0.023729 0.620515 3 6 0 -2.040086 -1.370343 -0.125658 4 1 0 -2.769998 -2.066614 -0.548352 5 6 0 -1.935799 1.105942 -0.138293 6 1 0 -2.345844 2.084611 0.063473 7 1 0 -0.961915 1.138939 -0.606597 8 6 0 -0.783222 -1.742698 0.118682 9 1 0 -0.038267 -1.084297 0.543416 10 1 0 -0.410101 -2.736205 -0.082230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093713 0.000000 3 C 1.470796 2.164946 0.000000 4 H 2.164950 2.483389 1.093725 0.000000 5 C 1.333410 2.120647 2.478512 3.305926 0.000000 6 H 2.127028 2.496984 3.473611 4.217453 1.080111 7 H 2.129917 3.101469 2.773130 3.680778 1.081132 8 C 2.478583 3.305970 1.333437 2.120644 3.083702 9 H 2.773279 3.680882 2.129967 3.101493 2.976995 10 H 3.473660 4.217480 2.127044 2.496945 4.134367 6 7 8 9 10 6 H 0.000000 7 H 1.805145 0.000000 8 C 4.134384 2.976876 0.000000 9 H 3.949333 2.668039 1.081134 0.000000 10 H 5.196980 3.949203 1.080112 1.805130 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 0.719490 0.543207 0.152269 2 1 0 1.085340 1.470017 0.603250 3 6 0 -0.719433 0.543205 -0.152266 4 1 0 -1.085285 1.470035 -0.603234 5 6 0 1.538440 -0.477837 -0.102232 6 1 0 2.595833 -0.457968 0.117235 7 1 0 1.213235 -1.404431 -0.554463 8 6 0 -1.538476 -0.477804 0.102228 9 1 0 -1.213400 -1.404407 0.554536 10 1 0 -2.595851 -0.457870 -0.117322 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5159291 5.5942186 4.6170565 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 70.6104743846 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\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt_1.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=887893. 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) = 0.464522491101E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0035 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=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.86D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.03431 -0.94202 -0.80283 -0.68313 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112717 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112716 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858780 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331121 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851161 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846219 0.000000 0.000000 0.000000 8 C 0.000000 4.331125 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112717 2 H 0.141223 3 C -0.112716 4 H 0.141220 5 C -0.331121 6 H 0.148839 7 H 0.153781 8 C -0.331125 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028506 3 C 0.028503 5 C -0.028500 8 C -0.028509 APT charges: 1 1 C -0.085380 2 H 0.149126 3 C -0.085377 4 H 0.149118 5 C -0.427436 6 H 0.195533 7 H 0.168154 8 C -0.427440 9 H 0.168157 10 H 0.195529 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063746 3 C 0.063741 5 C -0.063750 8 C -0.063754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061047438462D+01 E-N=-1.143412310881D+02 KE=-1.311235592078D+01 Exact polarizability: 50.206 0.001 36.602 -3.204 0.000 11.226 Approx polarizability: 30.370 0.001 29.167 -1.595 0.000 7.188 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 --- -6.5715 -3.0688 -0.9256 0.0928 0.2292 0.6913 Low frequencies --- 77.4322 281.9122 431.2727 Diagonal vibrational polarizability: 1.8277587 3.0061922 5.6210408 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 -- 77.4317 281.9122 431.2727 Red. masses -- 1.6799 2.2353 1.3832 Frc consts -- 0.0059 0.1047 0.1516 IR Inten -- 0.1991 0.7321 7.4301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 0.02 -0.08 -0.08 0.05 0.07 0.07 2 1 -0.15 -0.17 0.44 -0.03 0.04 -0.24 0.12 0.16 -0.20 3 6 0.02 -0.06 -0.11 -0.02 -0.08 0.08 0.05 -0.07 0.07 4 1 0.15 -0.17 -0.44 0.03 0.04 0.24 0.12 -0.16 -0.20 5 6 0.07 0.06 -0.08 0.20 0.05 0.02 -0.04 0.02 -0.04 6 1 0.04 0.05 0.07 0.22 0.35 -0.07 0.04 0.02 -0.49 7 1 0.17 0.18 -0.39 0.38 -0.11 0.22 -0.27 -0.07 0.29 8 6 -0.07 0.06 0.08 -0.20 0.05 -0.02 -0.04 -0.02 -0.04 9 1 -0.17 0.18 0.39 -0.38 -0.11 -0.22 -0.27 0.07 0.29 10 1 -0.04 0.05 -0.07 -0.22 0.35 0.07 0.04 -0.02 -0.49 4 5 6 A A A Frequencies -- 601.6758 675.1912 915.3794 Red. masses -- 1.7110 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8413 0.5699 5.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 -0.08 -0.01 -0.02 2 1 -0.02 0.12 0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 3 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 0.08 -0.01 0.02 4 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 5 6 -0.05 0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 -0.03 6 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 7 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 8 6 -0.05 -0.03 0.02 0.02 0.02 0.00 0.12 -0.01 0.03 9 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 -0.36 -0.16 -0.02 10 1 -0.11 0.38 0.29 -0.08 0.17 0.52 0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.2327 972.8666 1038.6764 Red. masses -- 1.1659 1.3855 1.5462 Frc consts -- 0.6008 0.7726 0.9829 IR Inten -- 28.9864 4.7912 38.7385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.07 0.05 0.05 -0.11 0.07 0.08 0.00 2 1 -0.20 -0.19 0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 3 6 0.01 -0.02 -0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 4 1 -0.20 0.19 0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 5 6 0.01 0.00 0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 6 1 0.06 -0.03 -0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 7 1 -0.15 -0.05 0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 8 6 0.01 0.00 0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 -0.15 0.05 0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 1 0.06 0.03 -0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1524 1046.8492 1136.8364 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2269 IR Inten -- 18.0979 134.8068 0.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 2 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 3 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 4 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 5 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 6 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 0.04 0.04 -0.01 7 1 0.09 0.19 -0.46 -0.13 -0.17 0.46 0.27 -0.12 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 9 1 -0.09 0.19 0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 10 1 -0.09 0.18 0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 13 14 15 A A A Frequencies -- 1259.3208 1285.9177 1328.6333 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3136 0.2127 10.9210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 -0.09 -0.05 -0.03 -0.03 0.03 0.00 2 1 0.60 -0.28 0.03 0.50 -0.29 0.01 0.14 -0.04 0.02 3 6 -0.04 0.01 -0.03 0.09 -0.05 0.03 -0.03 -0.03 0.00 4 1 0.60 0.28 0.03 -0.50 -0.29 -0.01 0.14 0.04 0.02 5 6 0.01 0.05 0.03 0.02 0.06 0.02 -0.02 0.03 0.01 6 1 0.00 0.05 0.02 -0.01 0.08 0.03 0.03 -0.46 -0.18 7 1 -0.19 0.12 0.01 -0.33 0.16 0.02 0.46 -0.15 0.04 8 6 0.01 -0.05 0.03 -0.02 0.06 -0.02 -0.02 -0.03 0.01 9 1 -0.19 -0.12 0.01 0.33 0.16 -0.02 0.46 0.15 0.04 10 1 0.00 -0.05 0.02 0.01 0.08 -0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5039 1778.4398 1789.4833 Red. masses -- 1.2724 8.4047 9.0931 Frc consts -- 1.3673 15.6622 17.1560 IR Inten -- 24.4764 2.3354 0.9383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 0.38 -0.29 -0.05 2 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 3 6 0.08 0.00 0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 4 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 5 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 6 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 7 1 0.42 -0.12 0.04 0.11 0.16 0.10 0.11 0.18 0.08 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.28 -0.07 9 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 -0.10 0.18 -0.08 10 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 2721.6278 2723.6572 2746.6742 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7150 4.7349 4.8129 IR Inten -- 34.5656 0.0625 73.4340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 2 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 3 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 4 1 0.13 -0.33 0.16 0.11 -0.29 0.14 -0.19 0.51 -0.24 5 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 6 1 -0.38 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 7 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 9 1 -0.11 0.39 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 10 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.7490 2784.5792 2790.6137 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8454 4.8196 4.8381 IR Inten -- 128.3361 140.9325 74.7386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.20 0.52 -0.26 0.01 -0.04 0.02 0.00 -0.02 0.01 5 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 6 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 0.49 0.01 0.10 7 1 0.05 0.20 0.09 0.15 0.42 0.21 -0.15 -0.43 -0.21 8 6 0.03 -0.02 0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 9 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 0.15 -0.43 0.21 10 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 -0.49 0.01 -0.10 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 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 -- 83.87931 322.60827 390.88567 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03260 0.26848 0.22158 Rotational constants (GHZ): 21.51593 5.59422 4.61706 Zero-point vibrational energy 206180.4 (Joules/Mol) 49.27831 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.41 405.61 620.50 865.68 971.45 (Kelvin) 1317.03 1345.59 1399.74 1494.42 1503.74 1506.18 1635.65 1811.88 1850.15 1911.60 1943.07 2558.78 2574.66 3915.81 3918.73 3951.85 3960.59 4006.38 4015.07 Zero-point correction= 0.078530 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051307 Sum of electronic and zero-point Energies= 0.124982 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.169 69.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.876 Vibration 1 0.599 1.964 3.955 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.251468D-23 -23.599517 -54.339896 Total V=0 0.332421D+13 12.521689 28.832255 Vib (Bot) 0.437356D-35 -35.359165 -81.417487 Vib (Bot) 1 0.266072D+01 0.425000 0.978598 Vib (Bot) 2 0.681302D+00 -0.166660 -0.383749 Vib (Bot) 3 0.403609D+00 -0.394039 -0.907308 Vib (Bot) 4 0.247745D+00 -0.605995 -1.395354 Vib (V=0) 0.578150D+01 0.762041 1.754663 Vib (V=0) 1 0.320730D+01 0.506139 1.165428 Vib (V=0) 2 0.134509D+01 0.128750 0.296459 Vib (V=0) 3 0.114257D+01 0.057884 0.133283 Vib (V=0) 4 0.105801D+01 0.024491 0.056392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368160D+05 4.566036 10.513687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018449 -0.000029574 0.000002263 2 1 -0.000027612 0.000001291 0.000010438 3 6 0.000019676 0.000009843 0.000005873 4 1 -0.000016147 -0.000015082 -0.000010440 5 6 0.000012069 0.000015078 -0.000005156 6 1 0.000001110 0.000005889 -0.000000460 7 1 0.000002666 0.000003187 -0.000002424 8 6 -0.000012493 0.000010911 0.000000115 9 1 -0.000000563 0.000001689 -0.000001245 10 1 0.000002845 -0.000003232 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029574 RMS 0.000011500 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029881 RMS 0.000009645 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14012 Eigenvalues --- 0.26894 0.26927 0.27512 0.27649 0.28097 Eigenvalues --- 0.28164 0.42686 0.77720 0.78883 Angle between quadratic step and forces= 60.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012103 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06682 0.00003 0.00000 0.00010 0.00010 2.06692 R2 2.77940 -0.00001 0.00000 -0.00002 -0.00002 2.77938 R3 2.51978 0.00003 0.00000 0.00004 0.00004 2.51982 R4 2.06684 0.00002 0.00000 0.00008 0.00008 2.06692 R5 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R6 2.04111 0.00000 0.00000 0.00001 0.00001 2.04113 R7 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R8 2.04305 0.00000 0.00000 0.00001 0.00001 2.04305 R9 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 A1 1.99614 0.00000 0.00000 0.00004 0.00004 1.99617 A2 2.12016 0.00000 0.00000 -0.00002 -0.00002 2.12013 A3 2.16681 -0.00001 0.00000 -0.00001 -0.00001 2.16680 A4 1.99613 0.00001 0.00000 0.00004 0.00004 1.99617 A5 2.16688 -0.00002 0.00000 -0.00008 -0.00008 2.16680 A6 2.12009 0.00001 0.00000 0.00004 0.00004 2.12013 A7 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A8 2.15481 0.00000 0.00000 0.00002 0.00002 2.15483 A9 1.97712 0.00000 0.00000 -0.00004 -0.00004 1.97708 A10 2.15485 0.00000 0.00000 -0.00002 -0.00002 2.15483 A11 2.15122 0.00000 0.00000 0.00004 0.00004 2.15126 A12 1.97709 0.00000 0.00000 -0.00001 -0.00001 1.97708 D1 0.75118 0.00000 0.00000 -0.00016 -0.00016 0.75101 D2 -2.37694 0.00000 0.00000 -0.00016 -0.00016 -2.37710 D3 -2.37698 0.00000 0.00000 -0.00012 -0.00012 -2.37710 D4 0.77809 0.00000 0.00000 -0.00011 -0.00011 0.77798 D5 0.00168 0.00000 0.00000 0.00006 0.00006 0.00174 D6 -3.13210 0.00000 0.00000 0.00007 0.00007 -3.13203 D7 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D8 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D9 -0.00479 0.00000 0.00000 -0.00005 -0.00005 -0.00484 D10 3.12898 0.00000 0.00000 -0.00005 -0.00005 3.12893 D11 -3.13199 0.00000 0.00000 -0.00005 -0.00005 -3.13203 D12 0.00178 0.00000 0.00000 -0.00004 -0.00004 0.00174 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.943252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3703 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4761 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.149 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3698 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1531 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4725 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2568 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4614 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2805 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4639 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2559 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2789 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0392 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -136.1885 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -136.1909 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 44.5814 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0961 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -179.4563 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 179.2739 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -0.2786 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) -0.2743 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 179.2772 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) -179.4495 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C4H6|AR3015|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.5729175346,-0.0283158425,0.1541496542|H,-3.56 22054583,-0.02372916,0.6205147582|C,-2.0400855589,-1.370343383,-0.1256 578895|H,-2.7699979307,-2.066613886,-0.5483516198|C,-1.9357990885,1.10 59416879,-0.1382927524|H,-2.3458438008,2.0846113557,0.0634733805|H,-0. 9619152898,1.1389391853,-0.6065969677|C,-0.783222279,-1.7426977754,0.1 186817591|H,-0.0382668272,-1.0842965105,0.5434160687|H,-0.4101007422,- 2.7362051616,-0.0822299013||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 64522|RMSD=1.039e-009|RMSF=1.150e-005|ZeroPoint=0.07853|Thermal=0.0834 48|Dipole=-0.0520685,-0.0209553,0.0013294|DipoleDeriv=-0.1590723,-0.09 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IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:58:44 2017.