Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\butadiene.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 1.5057 -0.51063 0.0819 H 1.12042 -1.52032 0.46977 H 2.58524 -0.46831 -0.11189 C -1.50581 -0.5105 -0.08189 H -2.58532 -0.46795 0.11199 H -1.12075 -1.52029 -0.46981 C 0.73421 0.57925 -0.13252 C -0.73408 0.57917 0.13249 H 1.1852 1.57655 -0.51012 H -1.18498 1.57655 0.51017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1482 estimate D2E/DX2 ! ! R2 R(1,3) 1.0976 estimate D2E/DX2 ! ! R3 R(1,7) 1.3524 estimate D2E/DX2 ! ! R4 R(4,5) 1.0976 estimate D2E/DX2 ! ! R5 R(4,6) 1.1482 estimate D2E/DX2 ! ! R6 R(4,8) 1.3524 estimate D2E/DX2 ! ! R7 R(7,8) 1.492 estimate D2E/DX2 ! ! R8 R(7,9) 1.1578 estimate D2E/DX2 ! ! R9 R(8,10) 1.1579 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0603 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.8063 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.1327 estimate D2E/DX2 ! ! A4 A(5,4,6) 115.0615 estimate D2E/DX2 ! ! A5 A(5,4,8) 120.1327 estimate D2E/DX2 ! ! A6 A(6,4,8) 124.8052 estimate D2E/DX2 ! ! A7 A(1,7,8) 122.2205 estimate D2E/DX2 ! ! A8 A(1,7,9) 121.5777 estimate D2E/DX2 ! ! A9 A(8,7,9) 116.1862 estimate D2E/DX2 ! ! A10 A(4,8,7) 122.2398 estimate D2E/DX2 ! ! A11 A(4,8,10) 121.5699 estimate D2E/DX2 ! ! A12 A(7,8,10) 116.1746 estimate D2E/DX2 ! ! D1 D(2,1,7,8) 0.5294 estimate D2E/DX2 ! ! D2 D(2,1,7,9) 179.0372 estimate D2E/DX2 ! ! D3 D(3,1,7,8) -179.1641 estimate D2E/DX2 ! ! D4 D(3,1,7,9) -0.6562 estimate D2E/DX2 ! ! D5 D(5,4,8,7) -179.1629 estimate D2E/DX2 ! ! D6 D(5,4,8,10) -0.6576 estimate D2E/DX2 ! ! D7 D(6,4,8,7) 0.5328 estimate D2E/DX2 ! ! D8 D(6,4,8,10) 179.0382 estimate D2E/DX2 ! ! D9 D(1,7,8,4) -35.4241 estimate D2E/DX2 ! ! D10 D(1,7,8,10) 145.9948 estimate D2E/DX2 ! ! D11 D(9,7,8,4) 145.9925 estimate D2E/DX2 ! ! D12 D(9,7,8,10) -32.5886 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 1.505702 -0.510625 0.081896 2 1 0 1.120417 -1.520318 0.469765 3 1 0 2.585236 -0.468310 -0.111887 4 6 0 -1.505808 -0.510502 -0.081891 5 1 0 -2.585321 -0.467952 0.111988 6 1 0 -1.120747 -1.520290 -0.469806 7 6 0 0.734214 0.579253 -0.132518 8 6 0 -0.734076 0.579169 0.132494 9 1 0 1.185198 1.576552 -0.510115 10 1 0 -1.184976 1.576550 0.510170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.148202 0.000000 3 H 1.097605 1.894923 0.000000 4 C 3.015961 2.867248 4.091372 0.000000 5 H 4.091356 3.868846 5.175401 1.097610 0.000000 6 H 2.867409 2.430146 3.868989 1.148226 1.894961 7 C 1.352406 2.218129 2.126992 2.491551 3.489374 8 C 2.491348 2.821479 3.489236 1.352374 2.126968 9 H 2.193059 3.248841 2.510010 3.432300 4.334031 10 H 3.432123 3.860966 4.333925 2.193001 2.509881 6 7 8 9 10 6 H 0.000000 7 C 2.821830 0.000000 8 C 2.218109 1.492014 0.000000 9 H 3.861274 1.157830 2.256398 0.000000 10 H 3.248830 2.256311 1.157894 2.580447 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504973 -0.510626 0.094346 2 1 0 1.116493 -1.520321 0.479008 3 1 0 2.586073 -0.468310 -0.090500 4 6 0 -1.505079 -0.510501 -0.094348 5 1 0 -2.586159 -0.467953 0.090594 6 1 0 -1.116822 -1.520287 -0.479071 7 6 0 0.735285 0.579254 -0.126436 8 6 0 -0.735147 0.579168 0.126420 9 1 0 1.189377 1.576555 -0.500283 10 1 0 -1.189156 1.576547 0.500359 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4505089 5.7585663 4.5698288 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 69.9005827461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.581670023507E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.00457 -0.91466 -0.77837 -0.65869 -0.60376 Alpha occ. eigenvalues -- -0.53410 -0.51924 -0.45911 -0.42977 -0.41172 Alpha occ. eigenvalues -- -0.34887 Alpha virt. eigenvalues -- 0.01916 0.06817 0.16141 0.18371 0.19407 Alpha virt. eigenvalues -- 0.21333 0.21363 0.21807 0.23019 0.23035 Alpha virt. eigenvalues -- 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.335178 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838543 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.853795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.335195 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853786 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838543 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.119005 0.000000 0.000000 0.000000 8 C 0.000000 4.119003 0.000000 0.000000 9 H 0.000000 0.000000 0.853467 0.000000 10 H 0.000000 0.000000 0.000000 0.853484 Mulliken charges: 1 1 C -0.335178 2 H 0.161457 3 H 0.146205 4 C -0.335195 5 H 0.146214 6 H 0.161457 7 C -0.119005 8 C -0.119003 9 H 0.146533 10 H 0.146516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027516 4 C -0.027524 7 C 0.027528 8 C 0.027512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1515 Z= 0.0001 Tot= 0.1515 N-N= 6.990058274613D+01 E-N=-1.134258440167D+02 KE=-1.293325033996D+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 -0.011865296 0.003096592 0.000990079 2 1 0.010377355 0.031140840 -0.011501920 3 1 -0.009451605 -0.004628698 0.002887826 4 6 0.011875467 0.003054292 -0.001000494 5 1 0.009453404 -0.004632105 -0.002889257 6 1 -0.010375652 0.031149948 0.011504460 7 6 0.002507652 -0.001002697 0.004067759 8 6 -0.002520846 -0.000900938 -0.004053162 9 1 -0.013867362 -0.028631517 0.010667229 10 1 0.013866882 -0.028645718 -0.010672520 ------------------------------------------------------------------- Cartesian Forces: Max 0.031149948 RMS 0.013242738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034760468 RMS 0.015256552 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 --- 0.00872 0.01844 0.01844 0.02718 0.02718 Eigenvalues --- 0.02719 0.02719 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28013 0.28018 0.28866 0.28868 0.33230 Eigenvalues --- 0.33948 0.33948 0.54513 0.54519 RFO step: Lambda=-2.22811940D-02 EMin= 8.71581965D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05899980 RMS(Int)= 0.00049789 Iteration 2 RMS(Cart)= 0.00092819 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16979 -0.03475 0.00000 -0.11176 -0.11176 2.05803 R2 2.07417 -0.00998 0.00000 -0.02760 -0.02760 2.04657 R3 2.55568 -0.03131 0.00000 -0.05518 -0.05518 2.50049 R4 2.07418 -0.00999 0.00000 -0.02761 -0.02761 2.04657 R5 2.16983 -0.03476 0.00000 -0.11179 -0.11179 2.05804 R6 2.55562 -0.03129 0.00000 -0.05513 -0.05513 2.50049 R7 2.81950 -0.02321 0.00000 -0.06545 -0.06545 2.75405 R8 2.18798 -0.03354 0.00000 -0.11090 -0.11090 2.07709 R9 2.18810 -0.03356 0.00000 -0.11096 -0.11096 2.07714 A1 2.00818 -0.00202 0.00000 -0.01108 -0.01108 1.99710 A2 2.17828 -0.00509 0.00000 -0.02794 -0.02794 2.15034 A3 2.09671 0.00711 0.00000 0.03902 0.03902 2.13574 A4 2.00820 -0.00202 0.00000 -0.01110 -0.01110 1.99710 A5 2.09671 0.00711 0.00000 0.03902 0.03902 2.13573 A6 2.17826 -0.00509 0.00000 -0.02793 -0.02793 2.15033 A7 2.13315 0.00714 0.00000 0.02949 0.02948 2.16263 A8 2.12193 -0.00266 0.00000 -0.00971 -0.00972 2.11221 A9 2.02783 -0.00447 0.00000 -0.01963 -0.01964 2.00819 A10 2.13349 0.00709 0.00000 0.02931 0.02930 2.16279 A11 2.12179 -0.00264 0.00000 -0.00964 -0.00965 2.11215 A12 2.02763 -0.00444 0.00000 -0.01952 -0.01953 2.00810 D1 0.00924 -0.00030 0.00000 -0.00656 -0.00657 0.00267 D2 3.12479 -0.00003 0.00000 -0.00010 -0.00009 3.12470 D3 -3.12700 -0.00026 0.00000 -0.00588 -0.00589 -3.13289 D4 -0.01145 0.00000 0.00000 0.00058 0.00058 -0.01087 D5 -3.12698 -0.00027 0.00000 -0.00591 -0.00592 -3.13290 D6 -0.01148 0.00000 0.00000 0.00059 0.00060 -0.01088 D7 0.00930 -0.00030 0.00000 -0.00661 -0.00662 0.00268 D8 3.12481 -0.00003 0.00000 -0.00011 -0.00010 3.12470 D9 -0.61827 0.00004 0.00000 -0.00102 -0.00103 -0.61930 D10 2.54809 -0.00023 0.00000 -0.00728 -0.00728 2.54081 D11 2.54805 -0.00022 0.00000 -0.00724 -0.00724 2.54080 D12 -0.56878 -0.00049 0.00000 -0.01351 -0.01350 -0.58228 Item Value Threshold Converged? Maximum Force 0.034760 0.000450 NO RMS Force 0.015257 0.000300 NO Maximum Displacement 0.134964 0.001800 NO RMS Displacement 0.058978 0.001200 NO Predicted change in Energy=-1.191456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502398 -0.492595 0.081411 2 1 0 1.136359 -1.448962 0.452136 3 1 0 2.569129 -0.462456 -0.103156 4 6 0 -1.502491 -0.492447 -0.081404 5 1 0 -2.569208 -0.462137 0.103224 6 1 0 -1.136621 -1.448870 -0.452166 7 6 0 0.718212 0.553343 -0.123378 8 6 0 -0.718126 0.553350 0.123376 9 1 0 1.128689 1.507119 -0.483856 10 1 0 -1.128502 1.507182 0.483908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 H 1.083000 1.826026 0.000000 4 C 3.009297 2.857117 4.071789 0.000000 5 H 4.071778 3.850557 5.142480 1.083001 0.000000 6 H 2.857199 2.446263 3.850637 1.089068 1.826035 7 C 1.323205 2.124920 2.111433 2.454987 3.448141 8 C 2.454890 2.748900 3.448075 1.323200 2.111428 9 H 2.111407 3.100734 2.469620 3.329165 4.230493 10 H 3.329076 3.724164 4.230437 2.111389 2.469569 6 7 8 9 10 6 H 0.000000 7 C 2.749066 0.000000 8 C 2.124917 1.457379 0.000000 9 H 3.724312 1.099147 2.165439 0.000000 10 H 3.100733 2.165401 1.099176 2.455907 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502102 -0.489942 0.087073 2 1 0 1.134697 -1.446319 0.456415 3 1 0 2.569521 -0.459770 -0.093470 4 6 0 -1.502152 -0.489886 -0.087073 5 1 0 -2.569558 -0.459609 0.093530 6 1 0 -1.134857 -1.446298 -0.456452 7 6 0 0.718662 0.555972 -0.120673 8 6 0 -0.718596 0.555936 0.120662 9 1 0 1.130466 1.509760 -0.479601 10 1 0 -1.130359 1.509755 0.479644 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2050035 5.8452481 4.7040827 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 70.8979269531 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000003 -0.001863 -0.000013 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.472384280723E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 0.010332838 -0.013674070 0.002688442 2 1 0.002830196 0.002647681 -0.001238675 3 1 -0.000660208 -0.002180210 0.000851577 4 6 -0.010324957 -0.013681317 -0.002691285 5 1 0.000660616 -0.002180346 -0.000851858 6 1 -0.002830960 0.002650226 0.001238930 7 6 0.001120601 0.014483743 -0.003387881 8 6 -0.001129242 0.014520834 0.003393353 9 1 -0.001315983 -0.001289301 0.000264917 10 1 0.001317099 -0.001297241 -0.000267519 ------------------------------------------------------------------- Cartesian Forces: Max 0.014520834 RMS 0.006055493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018205291 RMS 0.005238584 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= -1.09D-02 DEPred=-1.19D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 5.0454D-01 7.9071D-01 Trust test= 9.17D-01 RLast= 2.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00871 0.01847 0.01847 0.02718 0.02718 Eigenvalues --- 0.02719 0.02719 0.15528 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16105 0.21050 0.22000 Eigenvalues --- 0.25474 0.28016 0.28428 0.28867 0.33824 Eigenvalues --- 0.33948 0.35471 0.54516 0.69014 RFO step: Lambda=-1.90115429D-03 EMin= 8.71323985D-03 Quartic linear search produced a step of -0.04275. Iteration 1 RMS(Cart)= 0.03838062 RMS(Int)= 0.00026070 Iteration 2 RMS(Cart)= 0.00034624 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 -0.00370 0.00478 -0.02660 -0.02182 2.03621 R2 2.04657 -0.00086 0.00118 -0.00593 -0.00475 2.04182 R3 2.50049 0.01821 0.00236 0.02488 0.02723 2.52773 R4 2.04657 -0.00086 0.00118 -0.00594 -0.00476 2.04182 R5 2.05804 -0.00370 0.00478 -0.02661 -0.02183 2.03621 R6 2.50049 0.01821 0.00236 0.02488 0.02724 2.52772 R7 2.75405 0.01227 0.00280 0.02672 0.02952 2.78356 R8 2.07709 -0.00170 0.00474 -0.02009 -0.01535 2.06173 R9 2.07714 -0.00171 0.00474 -0.02013 -0.01539 2.06176 A1 1.99710 -0.00272 0.00047 -0.01753 -0.01706 1.98004 A2 2.15034 0.00077 0.00119 0.00080 0.00200 2.15233 A3 2.13574 0.00194 -0.00167 0.01671 0.01504 2.15078 A4 1.99710 -0.00272 0.00047 -0.01754 -0.01706 1.98004 A5 2.13573 0.00194 -0.00167 0.01671 0.01504 2.15078 A6 2.15033 0.00077 0.00119 0.00081 0.00200 2.15233 A7 2.16263 0.00326 -0.00126 0.01795 0.01668 2.17931 A8 2.11221 -0.00092 0.00042 -0.00405 -0.00364 2.10858 A9 2.00819 -0.00235 0.00084 -0.01383 -0.01299 1.99520 A10 2.16279 0.00324 -0.00125 0.01783 0.01657 2.17936 A11 2.11215 -0.00091 0.00041 -0.00400 -0.00359 2.10855 A12 2.00810 -0.00233 0.00083 -0.01375 -0.01292 1.99518 D1 0.00267 -0.00010 0.00028 -0.00520 -0.00493 -0.00226 D2 3.12470 -0.00004 0.00000 -0.00071 -0.00070 3.12400 D3 -3.13289 0.00000 0.00025 -0.00166 -0.00142 -3.13431 D4 -0.01087 0.00007 -0.00002 0.00283 0.00281 -0.00806 D5 -3.13290 0.00000 0.00025 -0.00168 -0.00143 -3.13433 D6 -0.01088 0.00007 -0.00003 0.00284 0.00282 -0.00806 D7 0.00268 -0.00010 0.00028 -0.00524 -0.00497 -0.00228 D8 3.12470 -0.00004 0.00000 -0.00072 -0.00072 3.12399 D9 -0.61930 -0.00020 0.00004 -0.02230 -0.02227 -0.64157 D10 2.54081 -0.00027 0.00031 -0.02665 -0.02634 2.51446 D11 2.54080 -0.00027 0.00031 -0.02663 -0.02632 2.51449 D12 -0.58228 -0.00034 0.00058 -0.03098 -0.03039 -0.61267 Item Value Threshold Converged? Maximum Force 0.018205 0.000450 NO RMS Force 0.005239 0.000300 NO Maximum Displacement 0.114043 0.001800 NO RMS Displacement 0.038386 0.001200 NO Predicted change in Energy=-9.720651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537975 -0.491457 0.088211 2 1 0 1.196708 -1.440129 0.468472 3 1 0 2.601980 -0.460184 -0.097157 4 6 0 -1.538059 -0.491284 -0.088198 5 1 0 -2.602052 -0.459877 0.097206 6 1 0 -1.196925 -1.439988 -0.468497 7 6 0 0.725999 0.550104 -0.124071 8 6 0 -0.725946 0.550165 0.124081 9 1 0 1.118372 1.498038 -0.495279 10 1 0 -1.118213 1.498140 0.495329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077516 0.000000 3 H 1.080484 1.804167 0.000000 4 C 3.081088 2.947735 4.140165 0.000000 5 H 4.140158 3.940725 5.207661 1.080483 0.000000 6 H 2.947764 2.570485 3.940760 1.077515 1.804167 7 C 1.337617 2.129249 2.130895 2.492335 3.484960 8 C 2.492308 2.788633 3.484945 1.337612 2.130888 9 H 2.115329 3.093183 2.488820 3.343612 4.245707 10 H 3.343587 3.740723 4.245693 2.115320 2.488797 6 7 8 9 10 6 H 0.000000 7 C 2.788679 0.000000 8 C 2.129243 1.472998 0.000000 9 H 3.740764 1.091023 2.164158 0.000000 10 H 3.093178 2.164150 1.091034 2.446143 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538102 -0.488084 0.086595 2 1 0 1.197282 -1.436772 0.467216 3 1 0 2.601911 -0.456757 -0.099888 4 6 0 -1.538115 -0.488068 -0.086592 5 1 0 -2.601915 -0.456715 0.099925 6 1 0 -1.197331 -1.436756 -0.467245 7 6 0 0.725851 0.553435 -0.124840 8 6 0 -0.725833 0.553423 0.124832 9 1 0 1.117786 1.501388 -0.496463 10 1 0 -1.117760 1.501379 0.496487 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3331981 5.6160896 4.5668914 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 70.5598334086 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001686 -0.000008 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465803185775E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.003550707 0.004562852 -0.000805231 2 1 -0.000345305 -0.001611830 0.000441823 3 1 -0.000393356 0.000182880 0.000097437 4 6 0.003551565 0.004557770 0.000802760 5 1 0.000392614 0.000182553 -0.000097476 6 1 0.000345031 -0.001612750 -0.000441831 7 6 0.000356272 -0.004470575 0.000939046 8 6 -0.000357506 -0.004456216 -0.000935114 9 1 0.000159942 0.001334087 -0.000703567 10 1 -0.000158551 0.001331231 0.000702154 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562852 RMS 0.002006446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005086266 RMS 0.001624656 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.58D-04 DEPred=-9.72D-04 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 8.4853D-01 2.7916D-01 Trust test= 6.77D-01 RLast= 9.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00867 0.01849 0.01850 0.02718 0.02719 Eigenvalues --- 0.02719 0.02722 0.15165 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16136 0.22000 0.22692 Eigenvalues --- 0.27347 0.28016 0.28404 0.28867 0.33725 Eigenvalues --- 0.33948 0.35912 0.54516 0.79061 RFO step: Lambda=-2.88213792D-05 EMin= 8.66598965D-03 Quartic linear search produced a step of -0.23983. Iteration 1 RMS(Cart)= 0.01078297 RMS(Int)= 0.00001812 Iteration 2 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03621 0.00168 0.00523 0.00118 0.00641 2.04262 R2 2.04182 -0.00040 0.00114 -0.00151 -0.00037 2.04144 R3 2.52773 -0.00509 -0.00653 0.00069 -0.00584 2.52189 R4 2.04182 -0.00040 0.00114 -0.00151 -0.00037 2.04144 R5 2.03621 0.00169 0.00524 0.00118 0.00641 2.04262 R6 2.52772 -0.00508 -0.00653 0.00070 -0.00583 2.52189 R7 2.78356 -0.00371 -0.00708 0.00002 -0.00706 2.77650 R8 2.06173 0.00146 0.00368 0.00225 0.00593 2.06767 R9 2.06176 0.00145 0.00369 0.00223 0.00592 2.06768 A1 1.98004 -0.00003 0.00409 -0.00399 0.00010 1.98014 A2 2.15233 0.00043 -0.00048 0.00301 0.00253 2.15487 A3 2.15078 -0.00039 -0.00361 0.00098 -0.00262 2.14816 A4 1.98004 -0.00004 0.00409 -0.00399 0.00010 1.98014 A5 2.15078 -0.00039 -0.00361 0.00098 -0.00262 2.14815 A6 2.15233 0.00043 -0.00048 0.00302 0.00254 2.15487 A7 2.17931 -0.00183 -0.00400 -0.00276 -0.00676 2.17256 A8 2.10858 0.00128 0.00087 0.00412 0.00499 2.11357 A9 1.99520 0.00055 0.00312 -0.00134 0.00178 1.99698 A10 2.17936 -0.00183 -0.00398 -0.00280 -0.00677 2.17259 A11 2.10855 0.00129 0.00086 0.00414 0.00500 2.11355 A12 1.99518 0.00055 0.00310 -0.00132 0.00178 1.99696 D1 -0.00226 0.00011 0.00118 0.00206 0.00324 0.00098 D2 3.12400 0.00015 0.00017 0.00418 0.00434 3.12834 D3 -3.13431 0.00006 0.00034 0.00119 0.00153 -3.13278 D4 -0.00806 0.00009 -0.00067 0.00331 0.00263 -0.00543 D5 -3.13433 0.00006 0.00034 0.00120 0.00154 -3.13279 D6 -0.00806 0.00009 -0.00068 0.00330 0.00262 -0.00543 D7 -0.00228 0.00011 0.00119 0.00207 0.00326 0.00097 D8 3.12399 0.00015 0.00017 0.00417 0.00434 3.12833 D9 -0.64157 -0.00002 0.00534 -0.00509 0.00025 -0.64131 D10 2.51446 -0.00006 0.00632 -0.00712 -0.00080 2.51367 D11 2.51449 -0.00006 0.00631 -0.00713 -0.00082 2.51367 D12 -0.61267 -0.00010 0.00729 -0.00916 -0.00187 -0.61454 Item Value Threshold Converged? Maximum Force 0.005086 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.029668 0.001800 NO RMS Displacement 0.010785 0.001200 NO Predicted change in Energy=-8.443953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527368 -0.491569 0.087744 2 1 0 1.181017 -1.442572 0.467211 3 1 0 2.591385 -0.464108 -0.097007 4 6 0 -1.527452 -0.491395 -0.087733 5 1 0 -2.591461 -0.463803 0.097038 6 1 0 -1.181226 -1.442432 -0.467229 7 6 0 0.723912 0.552502 -0.125175 8 6 0 -0.723861 0.552569 0.125198 9 1 0 1.118318 1.502112 -0.499170 10 1 0 -1.118161 1.502223 0.499219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080907 0.000000 3 H 1.080286 1.806895 0.000000 4 C 3.059856 2.923782 4.118937 0.000000 5 H 4.118934 3.914921 5.186477 1.080286 0.000000 6 H 2.923802 2.540348 3.914942 1.080908 1.806897 7 C 1.334527 2.130771 2.126439 2.481886 3.474759 8 C 2.481867 2.779590 3.474747 1.334525 2.126437 9 H 2.118149 3.099837 2.489515 3.338181 4.240607 10 H 3.338164 3.736182 4.240598 2.118146 2.489502 6 7 8 9 10 6 H 0.000000 7 C 2.779624 0.000000 8 C 2.130770 1.469263 0.000000 9 H 3.736210 1.094161 2.164507 0.000000 10 H 3.099837 2.164502 1.094168 2.449207 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527405 -0.488957 0.087735 2 1 0 1.181104 -1.439978 0.467202 3 1 0 2.591420 -0.461439 -0.097016 4 6 0 -1.527415 -0.488945 -0.087742 5 1 0 -2.591426 -0.461410 0.097030 6 1 0 -1.181138 -1.439963 -0.467238 7 6 0 0.723893 0.555071 -0.125184 8 6 0 -0.723880 0.555062 0.125189 9 1 0 1.118249 1.504703 -0.499179 10 1 0 -1.118230 1.504694 0.499210 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2237620 5.6810683 4.6055570 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 70.6393656021 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000446 -0.000001 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464899900886E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 -0.000530162 0.000652166 -0.000065221 2 1 0.000183384 -0.000077120 -0.000002452 3 1 -0.000059122 -0.000199791 0.000125339 4 6 0.000532051 0.000650510 0.000064388 5 1 0.000059000 -0.000199861 -0.000125467 6 1 -0.000183526 -0.000076905 0.000002684 7 6 0.000757399 -0.000325884 -0.000140129 8 6 -0.000759710 -0.000318012 0.000141484 9 1 -0.000120595 -0.000051469 -0.000099373 10 1 0.000121280 -0.000053633 0.000098748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759710 RMS 0.000319933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528755 RMS 0.000183419 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.03D-05 DEPred=-8.44D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.8887D-02 Trust test= 1.07D+00 RLast= 2.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00855 0.01852 0.01856 0.02700 0.02719 Eigenvalues --- 0.02719 0.02727 0.14877 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16190 0.21782 0.22000 Eigenvalues --- 0.27647 0.28016 0.28439 0.28867 0.33611 Eigenvalues --- 0.33948 0.37171 0.54516 0.74683 RFO step: Lambda=-1.06258094D-05 EMin= 8.55150794D-03 Quartic linear search produced a step of 0.05350. Iteration 1 RMS(Cart)= 0.00761056 RMS(Int)= 0.00002588 Iteration 2 RMS(Cart)= 0.00004284 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04262 0.00001 0.00034 -0.00022 0.00012 2.04274 R2 2.04144 -0.00008 -0.00002 -0.00033 -0.00035 2.04109 R3 2.52189 -0.00053 -0.00031 -0.00073 -0.00104 2.52085 R4 2.04144 -0.00008 -0.00002 -0.00033 -0.00035 2.04109 R5 2.04262 0.00001 0.00034 -0.00022 0.00012 2.04274 R6 2.52189 -0.00053 -0.00031 -0.00073 -0.00104 2.52084 R7 2.77650 0.00026 -0.00038 0.00118 0.00080 2.77730 R8 2.06767 -0.00005 0.00032 -0.00038 -0.00006 2.06760 R9 2.06768 -0.00006 0.00032 -0.00039 -0.00007 2.06761 A1 1.98014 -0.00029 0.00001 -0.00214 -0.00214 1.97800 A2 2.15487 0.00012 0.00014 0.00083 0.00097 2.15584 A3 2.14816 0.00017 -0.00014 0.00130 0.00116 2.14931 A4 1.98014 -0.00029 0.00001 -0.00214 -0.00214 1.97800 A5 2.14815 0.00017 -0.00014 0.00130 0.00116 2.14931 A6 2.15487 0.00012 0.00014 0.00084 0.00097 2.15584 A7 2.17256 -0.00020 -0.00036 -0.00080 -0.00116 2.17140 A8 2.11357 0.00019 0.00027 0.00106 0.00133 2.11490 A9 1.99698 0.00001 0.00010 -0.00028 -0.00018 1.99680 A10 2.17259 -0.00020 -0.00036 -0.00082 -0.00118 2.17141 A11 2.11355 0.00019 0.00027 0.00107 0.00134 2.11489 A12 1.99696 0.00001 0.00010 -0.00027 -0.00017 1.99679 D1 0.00098 0.00001 0.00017 0.00038 0.00055 0.00153 D2 3.12834 -0.00001 0.00023 -0.00054 -0.00031 3.12803 D3 -3.13278 0.00005 0.00008 0.00201 0.00209 -3.13069 D4 -0.00543 0.00003 0.00014 0.00109 0.00123 -0.00420 D5 -3.13279 0.00005 0.00008 0.00201 0.00209 -3.13070 D6 -0.00543 0.00003 0.00014 0.00109 0.00124 -0.00420 D7 0.00097 0.00001 0.00017 0.00038 0.00055 0.00153 D8 3.12833 -0.00001 0.00023 -0.00054 -0.00030 3.12803 D9 -0.64131 -0.00013 0.00001 -0.01501 -0.01499 -0.65631 D10 2.51367 -0.00012 -0.00004 -0.01416 -0.01420 2.49947 D11 2.51367 -0.00012 -0.00004 -0.01416 -0.01420 2.49947 D12 -0.61454 -0.00010 -0.00010 -0.01331 -0.01341 -0.62794 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.019960 0.001800 NO RMS Displacement 0.007613 0.001200 NO Predicted change in Energy=-5.558706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527714 -0.490374 0.089963 2 1 0 1.183761 -1.439129 0.477339 3 1 0 2.591288 -0.464702 -0.096491 4 6 0 -1.527796 -0.490194 -0.089953 5 1 0 -2.591366 -0.464399 0.096511 6 1 0 -1.183960 -1.438983 -0.477352 7 6 0 0.723631 0.551470 -0.127983 8 6 0 -0.723588 0.551548 0.128011 9 1 0 1.115305 1.499086 -0.509731 10 1 0 -1.115152 1.499203 0.509781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080972 0.000000 3 H 1.080100 1.805525 0.000000 4 C 3.060802 2.928283 4.119168 0.000000 5 H 4.119166 3.917488 5.186246 1.080099 0.000000 6 H 2.928289 2.552947 3.917496 1.080972 1.805525 7 C 1.333974 2.130873 2.126438 2.481015 3.474420 8 C 2.481009 2.778994 3.474416 1.333974 2.126437 9 H 2.118411 3.100339 2.491136 3.334582 4.238185 10 H 3.334577 3.730932 4.238182 2.118409 2.491131 6 7 8 9 10 6 H 0.000000 7 C 2.779004 0.000000 8 C 2.130873 1.469686 0.000000 9 H 3.730940 1.094128 2.164734 0.000000 10 H 3.100339 2.164732 1.094130 2.452416 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527807 -0.487812 0.089046 2 1 0 1.184140 -1.436583 0.476636 3 1 0 2.591268 -0.462081 -0.098042 4 6 0 -1.527810 -0.487808 -0.089046 5 1 0 -2.591269 -0.462072 0.098052 6 1 0 -1.184151 -1.436580 -0.476642 7 6 0 0.723535 0.553984 -0.128430 8 6 0 -0.723531 0.553982 0.128428 9 1 0 1.114927 1.501620 -0.510419 10 1 0 -1.114921 1.501618 0.510424 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2470966 5.6758843 4.6088334 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 70.6417641298 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000179 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464807514855E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 -0.000092826 0.000132315 0.000136332 2 1 0.000054966 -0.000048552 -0.000021531 3 1 0.000050315 -0.000109984 0.000009572 4 6 0.000093177 0.000131622 -0.000136562 5 1 -0.000050411 -0.000110009 -0.000009703 6 1 -0.000055001 -0.000048542 0.000021571 7 6 0.000251833 0.000099274 -0.000080467 8 6 -0.000252287 0.000101581 0.000080990 9 1 -0.000100139 -0.000073599 -0.000105587 10 1 0.000100373 -0.000074107 0.000105384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252287 RMS 0.000107091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172383 RMS 0.000076153 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.24D-06 DEPred=-5.56D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.7132D-02 Trust test= 1.66D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00222 0.01853 0.01911 0.02703 0.02719 Eigenvalues --- 0.02719 0.02976 0.14203 0.15999 0.16000 Eigenvalues --- 0.16000 0.16181 0.16424 0.21684 0.22000 Eigenvalues --- 0.27663 0.28016 0.28506 0.28867 0.33948 Eigenvalues --- 0.34339 0.37498 0.54516 0.90075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.59922438D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.98384 -1.98384 Iteration 1 RMS(Cart)= 0.02844492 RMS(Int)= 0.00035642 Iteration 2 RMS(Cart)= 0.00052499 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04274 0.00002 0.00024 0.00037 0.00061 2.04335 R2 2.04109 0.00005 -0.00070 0.00038 -0.00032 2.04077 R3 2.52085 0.00005 -0.00207 0.00033 -0.00174 2.51910 R4 2.04109 0.00005 -0.00070 0.00038 -0.00032 2.04077 R5 2.04274 0.00002 0.00024 0.00037 0.00061 2.04335 R6 2.52084 0.00005 -0.00207 0.00033 -0.00174 2.51911 R7 2.77730 0.00017 0.00159 0.00011 0.00170 2.77900 R8 2.06760 -0.00006 -0.00012 -0.00028 -0.00041 2.06720 R9 2.06761 -0.00006 -0.00014 -0.00028 -0.00043 2.06718 A1 1.97800 -0.00012 -0.00424 -0.00110 -0.00534 1.97266 A2 2.15584 0.00002 0.00192 0.00006 0.00198 2.15782 A3 2.14931 0.00010 0.00230 0.00108 0.00338 2.15269 A4 1.97800 -0.00012 -0.00424 -0.00110 -0.00534 1.97266 A5 2.14931 0.00010 0.00230 0.00108 0.00338 2.15269 A6 2.15584 0.00002 0.00193 0.00006 0.00198 2.15782 A7 2.17140 -0.00009 -0.00230 -0.00110 -0.00340 2.16800 A8 2.11490 0.00011 0.00264 0.00155 0.00419 2.11909 A9 1.99680 -0.00002 -0.00036 -0.00041 -0.00077 1.99603 A10 2.17141 -0.00009 -0.00234 -0.00111 -0.00345 2.16796 A11 2.11489 0.00011 0.00266 0.00155 0.00421 2.11911 A12 1.99679 -0.00002 -0.00034 -0.00041 -0.00074 1.99605 D1 0.00153 0.00002 0.00109 0.00122 0.00231 0.00384 D2 3.12803 0.00003 -0.00061 0.00464 0.00402 3.13206 D3 -3.13069 -0.00002 0.00414 -0.00419 -0.00005 -3.13074 D4 -0.00420 -0.00001 0.00244 -0.00078 0.00166 -0.00253 D5 -3.13070 -0.00002 0.00415 -0.00418 -0.00003 -3.13073 D6 -0.00420 -0.00001 0.00245 -0.00078 0.00167 -0.00252 D7 0.00153 0.00002 0.00110 0.00123 0.00233 0.00385 D8 3.12803 0.00003 -0.00060 0.00463 0.00403 3.13206 D9 -0.65631 -0.00009 -0.02974 -0.02365 -0.05339 -0.70970 D10 2.49947 -0.00011 -0.02817 -0.02686 -0.05503 2.44443 D11 2.49947 -0.00011 -0.02817 -0.02687 -0.05504 2.44443 D12 -0.62794 -0.00013 -0.02660 -0.03008 -0.05668 -0.68462 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.074197 0.001800 NO RMS Displacement 0.028474 0.001200 NO Predicted change in Energy=-1.408848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530146 -0.485648 0.100599 2 1 0 1.193527 -1.425934 0.515026 3 1 0 2.591765 -0.466848 -0.096531 4 6 0 -1.530224 -0.485459 -0.100588 5 1 0 -2.591847 -0.466549 0.096515 6 1 0 -1.193698 -1.425774 -0.515023 7 6 0 0.722517 0.548050 -0.136524 8 6 0 -0.722488 0.548151 0.136570 9 1 0 1.103892 1.486703 -0.548993 10 1 0 -1.103750 1.486837 0.549044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.079930 1.802475 0.000000 4 C 3.066976 2.946574 4.122033 0.000000 5 H 4.122039 3.927420 5.187205 1.079930 0.000000 6 H 2.946550 2.599971 3.927392 1.081295 1.802474 7 C 1.333051 2.131428 2.127371 2.478765 3.474007 8 C 2.478789 2.776933 3.474023 1.333053 2.127374 9 H 2.119866 3.102197 2.496968 3.321003 4.229699 10 H 3.321025 3.709835 4.229714 2.119871 2.496984 6 7 8 9 10 6 H 0.000000 7 C 2.776891 0.000000 8 C 2.131429 1.470585 0.000000 9 H 3.709798 1.093913 2.164842 0.000000 10 H 3.102198 2.164849 1.093904 2.465637 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530534 -0.483513 0.095243 2 1 0 1.195428 -1.423815 0.510857 3 1 0 2.591455 -0.464646 -0.105598 4 6 0 -1.530521 -0.483527 -0.095243 5 1 0 -2.591449 -0.464683 0.105570 6 1 0 -1.195385 -1.423826 -0.510839 7 6 0 0.722013 0.550129 -0.139070 8 6 0 -0.722029 0.550139 0.139075 9 1 0 1.101882 1.488801 -0.552883 10 1 0 -1.101907 1.488806 0.552866 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3282967 5.6503264 4.6173798 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 70.6376425312 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000558 -0.000003 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464642773910E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000628509 -0.000829415 0.000180424 2 1 -0.000215549 0.000167346 0.000038490 3 1 0.000151578 0.000217665 -0.000081369 4 6 -0.000630416 -0.000826512 -0.000179352 5 1 -0.000151299 0.000217743 0.000081584 6 1 0.000215789 0.000167133 -0.000038533 7 6 -0.000512320 0.000516856 -0.000181726 8 6 0.000514559 0.000506331 0.000179325 9 1 0.000048499 -0.000069891 0.000001707 10 1 -0.000049350 -0.000067256 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829415 RMS 0.000349486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711099 RMS 0.000216944 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 1 2 3 4 5 6 DE= -1.65D-05 DEPred=-1.41D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3310D-01 Trust test= 1.17D+00 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.01856 0.01942 0.02719 0.02719 Eigenvalues --- 0.02737 0.03059 0.15599 0.15999 0.16000 Eigenvalues --- 0.16000 0.16168 0.18510 0.22000 0.22150 Eigenvalues --- 0.27721 0.28016 0.28532 0.28867 0.33948 Eigenvalues --- 0.34882 0.39313 0.54516 0.81373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.34831439D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12254 0.12209 -0.24463 Iteration 1 RMS(Cart)= 0.01579476 RMS(Int)= 0.00010375 Iteration 2 RMS(Cart)= 0.00016092 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04335 -0.00006 0.00010 -0.00002 0.00008 2.04343 R2 2.04077 0.00017 -0.00013 0.00030 0.00018 2.04095 R3 2.51910 0.00071 -0.00047 0.00060 0.00013 2.51923 R4 2.04077 0.00017 -0.00013 0.00030 0.00018 2.04095 R5 2.04335 -0.00006 0.00010 -0.00002 0.00008 2.04343 R6 2.51911 0.00071 -0.00047 0.00060 0.00013 2.51924 R7 2.77900 0.00011 0.00040 0.00027 0.00067 2.77967 R8 2.06720 -0.00004 -0.00007 -0.00011 -0.00017 2.06702 R9 2.06718 -0.00004 -0.00007 -0.00010 -0.00017 2.06701 A1 1.97266 0.00033 -0.00118 0.00091 -0.00027 1.97239 A2 2.15782 -0.00021 0.00048 -0.00078 -0.00030 2.15752 A3 2.15269 -0.00012 0.00070 -0.00014 0.00055 2.15324 A4 1.97266 0.00033 -0.00118 0.00091 -0.00027 1.97238 A5 2.15269 -0.00012 0.00070 -0.00014 0.00055 2.15325 A6 2.15782 -0.00021 0.00048 -0.00078 -0.00030 2.15752 A7 2.16800 0.00015 -0.00070 -0.00020 -0.00090 2.16710 A8 2.11909 -0.00015 0.00084 0.00020 0.00104 2.12013 A9 1.99603 0.00000 -0.00014 -0.00002 -0.00016 1.99587 A10 2.16796 0.00016 -0.00071 -0.00019 -0.00090 2.16706 A11 2.11911 -0.00015 0.00084 0.00019 0.00104 2.12014 A12 1.99605 -0.00001 -0.00013 -0.00003 -0.00016 1.99589 D1 0.00384 -0.00003 0.00042 -0.00019 0.00022 0.00407 D2 3.13206 -0.00007 0.00042 -0.00221 -0.00179 3.13026 D3 -3.13074 0.00004 0.00050 0.00231 0.00281 -3.12793 D4 -0.00253 0.00000 0.00050 0.00029 0.00080 -0.00173 D5 -3.13073 0.00004 0.00051 0.00230 0.00281 -3.12792 D6 -0.00252 0.00000 0.00051 0.00029 0.00080 -0.00173 D7 0.00385 -0.00003 0.00042 -0.00019 0.00023 0.00408 D8 3.13206 -0.00007 0.00042 -0.00220 -0.00178 3.13027 D9 -0.70970 -0.00011 -0.01021 -0.02028 -0.03049 -0.74019 D10 2.44443 -0.00007 -0.01022 -0.01840 -0.02862 2.41582 D11 2.44443 -0.00007 -0.01022 -0.01839 -0.02861 2.41581 D12 -0.68462 -0.00003 -0.01022 -0.01651 -0.02674 -0.71136 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.040250 0.001800 NO RMS Displacement 0.015810 0.001200 NO Predicted change in Energy=-4.325352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533134 -0.483665 0.105615 2 1 0 1.200944 -1.418241 0.536326 3 1 0 2.593932 -0.465376 -0.096430 4 6 0 -1.533213 -0.483474 -0.105605 5 1 0 -2.594014 -0.465076 0.096415 6 1 0 -1.201114 -1.418080 -0.536320 7 6 0 0.721708 0.544759 -0.141659 8 6 0 -0.721681 0.544859 0.141704 9 1 0 1.097556 1.478845 -0.569053 10 1 0 -1.097414 1.478977 0.569106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.080023 1.802428 0.000000 4 C 3.073613 2.959980 4.127195 0.000000 5 H 4.127200 3.937481 5.191530 1.080023 0.000000 6 H 2.959954 2.630676 3.937452 1.081338 1.802426 7 C 1.333121 2.131360 2.127825 2.478554 3.474257 8 C 2.478579 2.775964 3.474273 1.333122 2.127829 9 H 2.120460 3.102524 2.498502 3.314578 4.224851 10 H 3.314600 3.698297 4.224866 2.120465 2.498518 6 7 8 9 10 6 H 0.000000 7 C 2.775921 0.000000 8 C 2.131362 1.470941 0.000000 9 H 3.698260 1.093821 2.164977 0.000000 10 H 3.102525 2.164985 1.093812 2.472509 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533683 -0.481093 0.098032 2 1 0 1.203687 -1.415685 0.530393 3 1 0 2.593468 -0.462738 -0.109252 4 6 0 -1.533671 -0.481107 -0.098033 5 1 0 -2.593462 -0.462776 0.109226 6 1 0 -1.203643 -1.415697 -0.530371 7 6 0 0.720977 0.547273 -0.145244 8 6 0 -0.720994 0.547283 0.145248 9 1 0 1.094647 1.481378 -0.574503 10 1 0 -1.094672 1.481383 0.574488 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3995470 5.6269583 4.6174190 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 70.6243351244 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000397 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464585066167E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 0.000530778 -0.000609524 0.000282272 2 1 -0.000249425 0.000159919 -0.000047350 3 1 0.000062973 0.000226746 -0.000163295 4 6 -0.000532739 -0.000607149 -0.000280734 5 1 -0.000062770 0.000226875 0.000163360 6 1 0.000249592 0.000159797 0.000047034 7 6 -0.000458120 0.000307462 0.000073647 8 6 0.000460551 0.000297357 -0.000075867 9 1 0.000048443 -0.000082019 -0.000046593 10 1 -0.000049285 -0.000079465 0.000047527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609524 RMS 0.000285584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394789 RMS 0.000162394 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 1 2 3 4 5 6 7 DE= -5.77D-06 DEPred=-4.33D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 8.4853D-01 1.7263D-01 Trust test= 1.33D+00 RLast= 5.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.01856 0.02036 0.02719 0.02719 Eigenvalues --- 0.02724 0.03780 0.15770 0.15999 0.16000 Eigenvalues --- 0.16000 0.16193 0.19027 0.21813 0.22001 Eigenvalues --- 0.27521 0.28016 0.28538 0.28867 0.33948 Eigenvalues --- 0.34478 0.40990 0.54516 0.76767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.71399751D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82884 -0.47617 -1.64299 1.29032 Iteration 1 RMS(Cart)= 0.01750969 RMS(Int)= 0.00012592 Iteration 2 RMS(Cart)= 0.00017435 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04343 -0.00008 0.00013 -0.00035 -0.00022 2.04321 R2 2.04095 0.00010 0.00049 -0.00028 0.00021 2.04116 R3 2.51923 0.00039 0.00084 -0.00054 0.00030 2.51954 R4 2.04095 0.00010 0.00049 -0.00028 0.00021 2.04116 R5 2.04343 -0.00008 0.00013 -0.00035 -0.00022 2.04321 R6 2.51924 0.00039 0.00084 -0.00054 0.00030 2.51954 R7 2.77967 -0.00008 0.00012 0.00027 0.00040 2.78007 R8 2.06702 -0.00004 -0.00021 0.00006 -0.00014 2.06688 R9 2.06701 -0.00003 -0.00020 0.00007 -0.00013 2.06687 A1 1.97239 0.00038 0.00065 0.00161 0.00226 1.97465 A2 2.15752 -0.00021 -0.00080 -0.00077 -0.00157 2.15595 A3 2.15324 -0.00016 0.00016 -0.00084 -0.00069 2.15256 A4 1.97238 0.00038 0.00065 0.00161 0.00226 1.97465 A5 2.15325 -0.00016 0.00016 -0.00084 -0.00069 2.15256 A6 2.15752 -0.00021 -0.00080 -0.00077 -0.00157 2.15595 A7 2.16710 0.00012 -0.00045 -0.00006 -0.00052 2.16658 A8 2.12013 -0.00014 0.00062 -0.00033 0.00029 2.12042 A9 1.99587 0.00002 -0.00017 0.00040 0.00023 1.99610 A10 2.16706 0.00013 -0.00044 -0.00005 -0.00049 2.16656 A11 2.12014 -0.00014 0.00062 -0.00033 0.00028 2.12043 A12 1.99589 0.00002 -0.00018 0.00040 0.00022 1.99611 D1 0.00407 0.00001 0.00029 0.00017 0.00046 0.00453 D2 3.13026 0.00004 0.00033 0.00095 0.00128 3.13155 D3 -3.12793 -0.00007 -0.00038 -0.00033 -0.00071 -3.12865 D4 -0.00173 -0.00003 -0.00034 0.00045 0.00011 -0.00163 D5 -3.12792 -0.00007 -0.00038 -0.00033 -0.00072 -3.12864 D6 -0.00173 -0.00003 -0.00034 0.00045 0.00011 -0.00162 D7 0.00408 0.00001 0.00030 0.00016 0.00045 0.00454 D8 3.13027 0.00004 0.00033 0.00094 0.00128 3.13155 D9 -0.74019 -0.00001 -0.02476 -0.00744 -0.03220 -0.77239 D10 2.41582 -0.00004 -0.02480 -0.00817 -0.03297 2.38285 D11 2.41581 -0.00004 -0.02481 -0.00816 -0.03297 2.38284 D12 -0.71136 -0.00007 -0.02485 -0.00889 -0.03374 -0.74510 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.043820 0.001800 NO RMS Displacement 0.017523 0.001200 NO Predicted change in Energy=-3.392506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536736 -0.481335 0.112334 2 1 0 1.208126 -1.409283 0.559508 3 1 0 2.596154 -0.463005 -0.097392 4 6 0 -1.536816 -0.481148 -0.112323 5 1 0 -2.596235 -0.462702 0.097388 6 1 0 -1.208305 -1.409126 -0.559509 7 6 0 0.720902 0.541008 -0.146254 8 6 0 -0.720868 0.541098 0.146291 9 1 0 1.091114 1.468949 -0.591392 10 1 0 -1.090970 1.469072 0.591443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081221 0.000000 3 H 1.080133 1.803769 0.000000 4 C 3.081751 2.974474 4.133037 0.000000 5 H 4.133040 3.947496 5.196041 1.080133 0.000000 6 H 2.974461 2.662956 3.947481 1.081220 1.803768 7 C 1.333281 2.130522 2.127675 2.478556 3.474218 8 C 2.478568 2.774122 3.474226 1.333281 2.127676 9 H 2.120711 3.102013 2.498326 3.307325 4.219269 10 H 3.307336 3.683991 4.219277 2.120713 2.498333 6 7 8 9 10 6 H 0.000000 7 C 2.774102 0.000000 8 C 2.130521 1.471150 0.000000 9 H 3.683973 1.093746 2.165263 0.000000 10 H 3.102013 2.165266 1.093742 2.482053 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537529 -0.478293 0.101548 2 1 0 1.212120 -1.406256 0.551027 3 1 0 2.595449 -0.459900 -0.115603 4 6 0 -1.537523 -0.478299 -0.101548 5 1 0 -2.595446 -0.459917 0.115588 6 1 0 -1.212099 -1.406262 -0.551016 7 6 0 0.719838 0.543996 -0.151324 8 6 0 -0.719845 0.544000 0.151326 9 1 0 1.086861 1.471955 -0.599058 10 1 0 -1.086873 1.471957 0.599052 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4901068 5.5996614 4.6171390 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 70.6109342307 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000445 0.000001 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464532079407E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 0.000213668 -0.000253126 0.000111241 2 1 -0.000130350 0.000066763 -0.000018197 3 1 -0.000012349 0.000136331 -0.000071853 4 6 -0.000214944 -0.000252596 -0.000110868 5 1 0.000012365 0.000136331 0.000072002 6 1 0.000130395 0.000066637 0.000018043 7 6 -0.000304869 0.000071634 0.000054373 8 6 0.000306433 0.000067805 -0.000055093 9 1 0.000007457 -0.000020443 -0.000008042 10 1 -0.000007805 -0.000019335 0.000008394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306433 RMS 0.000134087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235348 RMS 0.000078375 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.30D-06 DEPred=-3.39D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-02 DXNew= 8.4853D-01 1.9836D-01 Trust test= 1.56D+00 RLast= 6.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.01856 0.02045 0.02714 0.02719 Eigenvalues --- 0.02719 0.03858 0.11754 0.15903 0.15999 Eigenvalues --- 0.16000 0.16000 0.16309 0.21578 0.22000 Eigenvalues --- 0.27302 0.28016 0.28557 0.28867 0.33948 Eigenvalues --- 0.34406 0.39874 0.54516 0.78152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.00836152D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54494 -0.70472 -0.01701 0.32250 -0.14572 Iteration 1 RMS(Cart)= 0.00367264 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000696 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 2.04321 -0.00003 -0.00023 0.00008 -0.00014 2.04307 R2 2.04116 0.00000 0.00009 -0.00009 0.00000 2.04116 R3 2.51954 0.00009 0.00030 -0.00001 0.00029 2.51983 R4 2.04116 0.00000 0.00009 -0.00009 0.00000 2.04116 R5 2.04321 -0.00003 -0.00022 0.00008 -0.00014 2.04307 R6 2.51954 0.00009 0.00030 -0.00001 0.00029 2.51983 R7 2.78007 -0.00024 -0.00008 -0.00063 -0.00071 2.77936 R8 2.06688 -0.00001 0.00001 -0.00001 0.00001 2.06689 R9 2.06687 -0.00001 0.00002 -0.00001 0.00001 2.06689 A1 1.97465 0.00020 0.00191 0.00027 0.00218 1.97683 A2 2.15595 -0.00009 -0.00101 -0.00002 -0.00103 2.15492 A3 2.15256 -0.00011 -0.00089 -0.00026 -0.00115 2.15141 A4 1.97465 0.00020 0.00191 0.00027 0.00218 1.97683 A5 2.15256 -0.00011 -0.00089 -0.00026 -0.00115 2.15141 A6 2.15595 -0.00009 -0.00101 -0.00001 -0.00103 2.15492 A7 2.16658 0.00004 0.00029 -0.00012 0.00017 2.16675 A8 2.12042 -0.00003 -0.00055 0.00031 -0.00025 2.12017 A9 1.99610 0.00000 0.00026 -0.00019 0.00007 1.99618 A10 2.16656 0.00004 0.00031 -0.00012 0.00019 2.16675 A11 2.12043 -0.00003 -0.00056 0.00031 -0.00025 2.12017 A12 1.99611 0.00000 0.00025 -0.00019 0.00006 1.99618 D1 0.00453 0.00001 -0.00011 0.00046 0.00035 0.00488 D2 3.13155 0.00002 0.00023 0.00010 0.00033 3.13188 D3 -3.12865 -0.00002 -0.00052 0.00036 -0.00017 -3.12881 D4 -0.00163 -0.00001 -0.00018 0.00000 -0.00019 -0.00181 D5 -3.12864 -0.00002 -0.00053 0.00035 -0.00017 -3.12881 D6 -0.00162 -0.00001 -0.00018 -0.00001 -0.00019 -0.00181 D7 0.00454 0.00001 -0.00012 0.00046 0.00034 0.00488 D8 3.13155 0.00002 0.00022 0.00010 0.00033 3.13188 D9 -0.77239 0.00000 -0.00542 -0.00138 -0.00680 -0.77919 D10 2.38285 -0.00001 -0.00574 -0.00104 -0.00678 2.37607 D11 2.38284 -0.00001 -0.00573 -0.00104 -0.00678 2.37607 D12 -0.74510 -0.00001 -0.00605 -0.00071 -0.00676 -0.75186 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.008978 0.001800 NO RMS Displacement 0.003673 0.001200 NO Predicted change in Energy=-7.340494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537660 -0.481078 0.113879 2 1 0 1.209317 -1.407485 0.564253 3 1 0 2.596662 -0.461458 -0.097828 4 6 0 -1.537741 -0.480895 -0.113868 5 1 0 -2.596741 -0.461155 0.097838 6 1 0 -1.209507 -1.407333 -0.564260 7 6 0 0.720546 0.539840 -0.147080 8 6 0 -0.720506 0.539922 0.147111 9 1 0 1.089669 1.466526 -0.595732 10 1 0 -1.089521 1.466642 0.595782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.080135 1.805006 0.000000 4 C 3.083822 2.977372 4.134480 0.000000 5 H 4.134480 3.949578 5.197088 1.080135 0.000000 6 H 2.977372 2.669129 3.949577 1.081146 1.805006 7 C 1.333435 2.130016 2.127166 2.478480 3.473668 8 C 2.478479 2.773197 3.473667 1.333435 2.127167 9 H 2.120709 3.101584 2.497210 3.305741 4.217418 10 H 3.305741 3.680525 4.217418 2.120709 2.497211 6 7 8 9 10 6 H 0.000000 7 C 2.773197 0.000000 8 C 2.130017 1.470775 0.000000 9 H 3.680525 1.093750 2.164982 0.000000 10 H 3.101585 2.164982 1.093750 2.483662 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538512 -0.477736 0.102314 2 1 0 1.213618 -1.404158 0.555152 3 1 0 2.595893 -0.458055 -0.117346 4 6 0 -1.538513 -0.477736 -0.102314 5 1 0 -2.595893 -0.458055 0.117345 6 1 0 -1.213618 -1.404159 -0.555151 7 6 0 0.719400 0.543132 -0.152506 8 6 0 -0.719400 0.543132 0.152506 9 1 0 1.085087 1.469835 -0.603929 10 1 0 -1.085087 1.469835 0.603929 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5167518 5.5937073 4.6171951 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 70.6099086675 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000104 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522587587E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-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 0.000008332 -0.000004819 0.000003601 2 1 -0.000014284 0.000007186 -0.000004915 3 1 -0.000011117 0.000015040 -0.000006862 4 6 -0.000008034 -0.000004615 -0.000003437 5 1 0.000011142 0.000015082 0.000006858 6 1 0.000014270 0.000007285 0.000004881 7 6 0.000026318 -0.000021828 0.000022617 8 6 -0.000026611 -0.000022045 -0.000022683 9 1 0.000003302 0.000004389 -0.000009110 10 1 -0.000003319 0.000004325 0.000009049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026611 RMS 0.000013132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025866 RMS 0.000010381 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.49D-07 DEPred=-7.34D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.01856 0.02061 0.02719 0.02719 Eigenvalues --- 0.02732 0.03946 0.08716 0.15849 0.15999 Eigenvalues --- 0.16000 0.16000 0.16359 0.21651 0.22000 Eigenvalues --- 0.27291 0.28016 0.28598 0.28867 0.33948 Eigenvalues --- 0.34785 0.39397 0.54516 0.77642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.02498329D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00895 0.02982 -0.10258 0.05426 0.00955 Iteration 1 RMS(Cart)= 0.00054836 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 -0.00002 0.00000 -0.00002 2.04305 R2 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R3 2.51983 -0.00003 0.00002 -0.00003 -0.00001 2.51982 R4 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R5 2.04307 0.00000 -0.00002 0.00000 -0.00002 2.04305 R6 2.51983 -0.00003 0.00002 -0.00004 -0.00001 2.51982 R7 2.77936 0.00001 -0.00005 0.00006 0.00001 2.77937 R8 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R9 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 A1 1.97683 0.00002 0.00018 0.00006 0.00023 1.97706 A2 2.15492 -0.00001 -0.00007 -0.00002 -0.00009 2.15483 A3 2.15141 -0.00001 -0.00010 -0.00004 -0.00014 2.15126 A4 1.97683 0.00002 0.00018 0.00006 0.00023 1.97706 A5 2.15141 -0.00001 -0.00010 -0.00004 -0.00014 2.15126 A6 2.15492 -0.00001 -0.00007 -0.00002 -0.00009 2.15483 A7 2.16675 0.00000 0.00007 -0.00002 0.00005 2.16681 A8 2.12017 0.00000 -0.00010 0.00002 -0.00007 2.12010 A9 1.99618 0.00000 0.00003 -0.00001 0.00002 1.99620 A10 2.16675 0.00000 0.00007 -0.00002 0.00005 2.16681 A11 2.12017 0.00000 -0.00010 0.00002 -0.00007 2.12010 A12 1.99618 0.00000 0.00003 -0.00001 0.00002 1.99620 D1 0.00488 0.00000 -0.00002 -0.00005 -0.00007 0.00481 D2 3.13188 0.00001 0.00013 0.00001 0.00014 3.13202 D3 -3.12881 -0.00001 -0.00021 0.00007 -0.00013 -3.12894 D4 -0.00181 0.00000 -0.00006 0.00014 0.00008 -0.00173 D5 -3.12881 -0.00001 -0.00021 0.00007 -0.00013 -3.12894 D6 -0.00181 0.00000 -0.00006 0.00014 0.00008 -0.00173 D7 0.00488 0.00000 -0.00002 -0.00006 -0.00007 0.00481 D8 3.13188 0.00001 0.00013 0.00001 0.00014 3.13202 D9 -0.77919 0.00001 0.00115 0.00001 0.00115 -0.77804 D10 2.37607 0.00000 0.00101 -0.00006 0.00095 2.37702 D11 2.37607 0.00000 0.00101 -0.00006 0.00095 2.37702 D12 -0.75186 0.00000 0.00088 -0.00012 0.00076 -0.75111 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-1.417317D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R6 R(4,8) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4708 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0937 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2641 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.468 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.2665 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.2641 -DE/DX = 0.0 ! ! A5 A(5,4,8) 123.2665 -DE/DX = 0.0 ! ! A6 A(6,4,8) 123.468 -DE/DX = 0.0 ! ! A7 A(1,7,8) 124.1459 -DE/DX = 0.0 ! ! A8 A(1,7,9) 121.4769 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3725 -DE/DX = 0.0 ! ! A10 A(4,8,7) 124.1459 -DE/DX = 0.0 ! ! A11 A(4,8,10) 121.4769 -DE/DX = 0.0 ! ! A12 A(7,8,10) 114.3724 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 0.2795 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 179.4433 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -179.2677 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) -0.1039 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) -179.2676 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) -0.1038 -DE/DX = 0.0 ! ! D7 D(6,4,8,7) 0.2796 -DE/DX = 0.0 ! ! D8 D(6,4,8,10) 179.4434 -DE/DX = 0.0 ! ! D9 D(1,7,8,4) -44.6443 -DE/DX = 0.0 ! ! D10 D(1,7,8,10) 136.1386 -DE/DX = 0.0 ! ! D11 D(9,7,8,4) 136.1386 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) -43.0785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537660 -0.481078 0.113879 2 1 0 1.209317 -1.407485 0.564253 3 1 0 2.596662 -0.461458 -0.097828 4 6 0 -1.537741 -0.480895 -0.113868 5 1 0 -2.596741 -0.461155 0.097838 6 1 0 -1.209507 -1.407333 -0.564260 7 6 0 0.720546 0.539840 -0.147080 8 6 0 -0.720506 0.539922 0.147111 9 1 0 1.089669 1.466526 -0.595732 10 1 0 -1.089521 1.466642 0.595782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.080135 1.805006 0.000000 4 C 3.083822 2.977372 4.134480 0.000000 5 H 4.134480 3.949578 5.197088 1.080135 0.000000 6 H 2.977372 2.669129 3.949577 1.081146 1.805006 7 C 1.333435 2.130016 2.127166 2.478480 3.473668 8 C 2.478479 2.773197 3.473667 1.333435 2.127167 9 H 2.120709 3.101584 2.497210 3.305741 4.217418 10 H 3.305741 3.680525 4.217418 2.120709 2.497211 6 7 8 9 10 6 H 0.000000 7 C 2.773197 0.000000 8 C 2.130017 1.470775 0.000000 9 H 3.680525 1.093750 2.164982 0.000000 10 H 3.101585 2.164982 1.093750 2.483662 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538512 -0.477736 0.102314 2 1 0 1.213618 -1.404158 0.555152 3 1 0 2.595893 -0.458055 -0.117346 4 6 0 -1.538513 -0.477736 -0.102314 5 1 0 -2.595893 -0.458055 0.117345 6 1 0 -1.213618 -1.404159 -0.555151 7 6 0 0.719400 0.543132 -0.152506 8 6 0 -0.719400 0.543132 0.152506 9 1 0 1.085087 1.469835 -0.603929 10 1 0 -1.085087 1.469835 0.603929 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5167518 5.5937073 4.6171951 ********************************************************************** 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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41329 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331151 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846222 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331151 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846222 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112698 0.000000 0.000000 0.000000 8 C 0.000000 4.112698 0.000000 0.000000 9 H 0.000000 0.000000 0.858767 0.000000 10 H 0.000000 0.000000 0.000000 0.858767 Mulliken charges: 1 1 C -0.331151 2 H 0.153778 3 H 0.148838 4 C -0.331151 5 H 0.148838 6 H 0.153778 7 C -0.112698 8 C -0.112698 9 H 0.141233 10 H 0.141233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028536 4 C -0.028536 7 C 0.028536 8 C 0.028536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.060990866751D+01 E-N=-1.143403583690D+02 KE=-1.311227323996D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C4H6|DK1814|09-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.5376598035,-0.4810780334,0.1138787572|H,1.209317420 5,-1.4074854295,0.5642531314|H,2.5966622371,-0.4614576689,-0.097827963 8|C,-1.5377406364,-0.4808951839,-0.1138682341|H,-2.5967408798,-0.46115 48098,0.0978382374|H,-1.2095066572,-1.407332792,-0.5642597996|C,0.7205 457057,0.5398402673,-0.1470797167|C,-0.7205063609,0.5399219496,0.14711 12306|H,1.0896692922,1.4665262978,-0.5957320513|H,-1.0895209247,1.4666 424029,0.5957824089||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|R MSD=6.816e-009|RMSF=1.313e-005|Dipole=0.0000034,0.0561579,0.000001|PG= C01 [X(C4H6)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 14:09:04 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5376598035,-0.4810780334,0.1138787572 H,0,1.2093174205,-1.4074854295,0.5642531314 H,0,2.5966622371,-0.4614576689,-0.0978279638 C,0,-1.5377406364,-0.4808951839,-0.1138682341 H,0,-2.5967408798,-0.4611548098,0.0978382374 H,0,-1.2095066572,-1.407332792,-0.5642597996 C,0,0.7205457057,0.5398402673,-0.1470797167 C,0,-0.7205063609,0.5399219496,0.1471112306 H,0,1.0896692922,1.4665262978,-0.5957320513 H,0,-1.0895209247,1.4666424029,0.5957824089 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2641 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.468 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 123.2665 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 113.2641 calculate D2E/DX2 analytically ! ! A5 A(5,4,8) 123.2665 calculate D2E/DX2 analytically ! ! A6 A(6,4,8) 123.468 calculate D2E/DX2 analytically ! ! A7 A(1,7,8) 124.1459 calculate D2E/DX2 analytically ! ! A8 A(1,7,9) 121.4769 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 114.3725 calculate D2E/DX2 analytically ! ! A10 A(4,8,7) 124.1459 calculate D2E/DX2 analytically ! ! A11 A(4,8,10) 121.4769 calculate D2E/DX2 analytically ! ! A12 A(7,8,10) 114.3724 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 0.2795 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 179.4433 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -179.2677 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) -0.1039 calculate D2E/DX2 analytically ! ! D5 D(5,4,8,7) -179.2676 calculate D2E/DX2 analytically ! ! D6 D(5,4,8,10) -0.1038 calculate D2E/DX2 analytically ! ! D7 D(6,4,8,7) 0.2796 calculate D2E/DX2 analytically ! ! D8 D(6,4,8,10) 179.4434 calculate D2E/DX2 analytically ! ! D9 D(1,7,8,4) -44.6443 calculate D2E/DX2 analytically ! ! D10 D(1,7,8,10) 136.1386 calculate D2E/DX2 analytically ! ! D11 D(9,7,8,4) 136.1386 calculate D2E/DX2 analytically ! ! D12 D(9,7,8,10) -43.0785 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 1.537660 -0.481078 0.113879 2 1 0 1.209317 -1.407485 0.564253 3 1 0 2.596662 -0.461458 -0.097828 4 6 0 -1.537741 -0.480895 -0.113868 5 1 0 -2.596741 -0.461155 0.097838 6 1 0 -1.209507 -1.407333 -0.564260 7 6 0 0.720546 0.539840 -0.147080 8 6 0 -0.720506 0.539922 0.147111 9 1 0 1.089669 1.466526 -0.595732 10 1 0 -1.089521 1.466642 0.595782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.080135 1.805006 0.000000 4 C 3.083822 2.977372 4.134480 0.000000 5 H 4.134480 3.949578 5.197088 1.080135 0.000000 6 H 2.977372 2.669129 3.949577 1.081146 1.805006 7 C 1.333435 2.130016 2.127166 2.478480 3.473668 8 C 2.478479 2.773197 3.473667 1.333435 2.127167 9 H 2.120709 3.101584 2.497210 3.305741 4.217418 10 H 3.305741 3.680525 4.217418 2.120709 2.497211 6 7 8 9 10 6 H 0.000000 7 C 2.773197 0.000000 8 C 2.130017 1.470775 0.000000 9 H 3.680525 1.093750 2.164982 0.000000 10 H 3.101585 2.164982 1.093750 2.483662 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538512 -0.477736 0.102314 2 1 0 1.213618 -1.404158 0.555152 3 1 0 2.595893 -0.458055 -0.117346 4 6 0 -1.538513 -0.477736 -0.102314 5 1 0 -2.595893 -0.458055 0.117345 6 1 0 -1.213618 -1.404159 -0.555151 7 6 0 0.719400 0.543132 -0.152506 8 6 0 -0.719400 0.543132 0.152506 9 1 0 1.085087 1.469835 -0.603929 10 1 0 -1.085087 1.469835 0.603929 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5167518 5.5937073 4.6171951 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 70.6099086675 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\dk1814\Desktop\TS\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522587586E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=2.78D-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=1.81D-09 Max=8.85D-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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41329 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331151 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846222 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331151 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846222 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112698 0.000000 0.000000 0.000000 8 C 0.000000 4.112698 0.000000 0.000000 9 H 0.000000 0.000000 0.858767 0.000000 10 H 0.000000 0.000000 0.000000 0.858767 Mulliken charges: 1 1 C -0.331151 2 H 0.153778 3 H 0.148838 4 C -0.331151 5 H 0.148838 6 H 0.153778 7 C -0.112698 8 C -0.112698 9 H 0.141233 10 H 0.141233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028536 4 C -0.028536 7 C 0.028536 8 C 0.028536 APT charges: 1 1 C -0.427479 2 H 0.168170 3 H 0.195528 4 C -0.427479 5 H 0.195528 6 H 0.168170 7 C -0.085355 8 C -0.085355 9 H 0.149128 10 H 0.149128 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063781 4 C -0.063781 7 C 0.063773 8 C 0.063773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.060990866751D+01 E-N=-1.143403583716D+02 KE=-1.311227323995D+01 Exact polarizability: 50.204 0.000 36.597 3.210 0.000 11.237 Approx polarizability: 30.368 0.000 29.162 1.598 0.000 7.195 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 --- -0.7506 -0.2843 -0.0687 1.5066 2.1089 5.9073 Low frequencies --- 77.8254 281.9976 431.2542 Diagonal vibrational polarizability: 1.8281580 2.9995611 5.6182069 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 -- 77.8250 281.9976 431.2542 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7320 7.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.08 0.20 0.05 -0.02 -0.04 0.02 0.04 2 1 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 3 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 4 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 5 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 6 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 -0.27 0.07 -0.29 7 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 8 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 9 1 -0.15 -0.17 -0.44 -0.03 0.04 0.25 0.12 0.16 0.20 10 1 0.15 -0.17 0.44 0.03 0.04 -0.25 0.12 -0.16 0.20 4 5 6 A A A Frequencies -- 601.7693 675.1909 915.3945 Red. masses -- 1.7105 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8422 0.5700 5.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.02 0.02 -0.02 -0.01 -0.12 -0.01 0.03 2 1 0.26 -0.24 -0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 3 1 0.11 0.38 0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 4 6 0.05 0.03 0.02 -0.02 -0.02 0.01 0.12 -0.01 -0.03 5 1 0.11 -0.38 0.29 0.08 -0.17 0.52 0.14 0.52 0.16 6 1 0.26 0.24 -0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 7 6 -0.09 -0.14 -0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 8 6 -0.09 0.14 -0.02 -0.03 0.02 -0.11 0.08 -0.01 -0.02 9 1 0.02 -0.12 0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 10 1 0.02 0.12 0.07 -0.08 -0.01 -0.08 -0.02 -0.06 0.03 7 8 9 A A A Frequencies -- 935.3036 972.9068 1038.6565 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9675 4.7991 38.6580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 2 1 0.15 0.05 0.22 0.00 -0.10 -0.20 -0.34 0.20 0.09 3 1 -0.06 0.03 -0.23 0.03 0.02 0.08 0.12 -0.42 0.20 4 6 -0.01 0.00 0.03 -0.01 -0.02 0.02 0.10 -0.03 -0.04 5 1 -0.06 -0.03 -0.23 -0.03 0.02 -0.08 0.12 0.42 0.20 6 1 0.15 -0.05 0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 7 6 -0.01 -0.02 -0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 8 6 -0.01 0.02 -0.07 -0.05 0.05 -0.11 -0.07 0.08 0.00 9 1 0.20 0.19 0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 10 1 0.20 -0.19 0.54 0.05 -0.26 0.60 -0.19 -0.08 0.20 10 11 12 A A A Frequencies -- 1045.2150 1046.9035 1136.8805 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1513 134.8391 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 0.02 -0.05 0.02 2 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 0.27 -0.12 0.00 3 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 4 6 0.02 -0.04 0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 5 1 -0.09 0.18 -0.43 -0.08 0.21 -0.42 -0.04 0.04 -0.01 6 1 -0.09 0.19 -0.46 -0.13 0.18 -0.46 -0.27 -0.12 0.00 7 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 8 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 9 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 10 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 13 14 15 A A A Frequencies -- 1259.3196 1285.9164 1328.6327 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2114 10.9288 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.02 0.06 -0.02 -0.02 0.03 -0.01 2 1 -0.19 0.12 -0.01 -0.33 0.16 -0.02 0.46 -0.15 -0.04 3 1 0.00 0.05 -0.02 -0.01 0.08 -0.03 0.03 -0.46 0.18 4 6 0.01 -0.05 -0.03 -0.02 0.06 0.02 -0.02 -0.03 -0.01 5 1 0.00 -0.05 -0.02 0.01 0.08 0.03 0.03 0.46 0.18 6 1 -0.19 -0.12 -0.01 0.33 0.16 0.02 0.46 0.15 -0.04 7 6 -0.04 -0.01 0.03 -0.09 -0.05 0.03 -0.03 0.03 0.00 8 6 -0.04 0.01 0.03 0.09 -0.05 -0.03 -0.03 -0.03 0.00 9 1 0.60 -0.28 -0.03 0.50 -0.29 -0.01 0.14 -0.04 -0.02 10 1 0.60 0.28 -0.03 -0.50 -0.29 0.01 0.14 0.04 -0.02 16 17 18 A A A Frequencies -- 1350.5087 1778.3617 1789.4406 Red. masses -- 1.2727 8.4038 9.0929 Frc consts -- 1.3676 15.6591 17.1549 IR Inten -- 24.4701 2.3426 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 -0.24 0.29 -0.07 2 1 -0.42 0.12 0.04 0.11 0.16 -0.10 0.11 0.18 -0.08 3 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 4 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 5 1 0.02 0.49 0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 6 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 7 6 0.08 0.00 -0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 8 6 -0.08 0.00 0.02 0.27 0.33 0.07 -0.37 -0.28 -0.05 9 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 10 1 0.09 0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 19 20 21 A A A Frequencies -- 2721.5282 2723.5529 2746.5675 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8125 IR Inten -- 34.6073 0.0591 73.4965 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 -0.04 -0.03 0.02 0.03 0.02 -0.01 2 1 -0.11 -0.38 0.18 0.11 0.39 -0.18 -0.05 -0.21 0.10 3 1 -0.39 0.02 0.07 0.42 -0.02 -0.08 -0.29 0.01 0.05 4 6 0.04 -0.03 -0.02 0.04 -0.03 -0.02 0.03 -0.02 -0.01 5 1 -0.39 -0.02 0.07 -0.42 -0.02 0.08 -0.29 -0.01 0.05 6 1 -0.11 0.38 0.18 -0.11 0.39 0.18 -0.05 0.21 0.10 7 6 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 0.04 -0.02 8 6 -0.01 0.02 0.01 0.00 0.02 0.01 0.02 -0.04 -0.02 9 1 0.13 0.33 -0.16 -0.12 -0.29 0.14 -0.19 -0.50 0.24 10 1 0.13 -0.33 -0.16 0.12 -0.29 -0.14 -0.19 0.50 0.24 22 23 24 A A A Frequencies -- 2752.6363 2784.5578 2790.5894 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8381 IR Inten -- 128.2796 140.8987 74.7685 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 2 1 -0.05 -0.20 0.09 -0.15 -0.42 0.21 0.15 0.43 -0.21 3 1 -0.24 0.01 0.04 0.49 0.01 -0.10 -0.49 -0.01 0.10 4 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 5 1 0.24 0.01 -0.04 0.49 -0.01 -0.10 0.49 -0.01 -0.10 6 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 -0.15 0.43 0.21 7 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.20 -0.53 0.26 -0.01 -0.04 0.02 0.00 0.02 -0.01 10 1 0.20 -0.53 -0.26 -0.01 0.04 0.02 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 83.87610 322.63776 390.87393 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) 1.03264 0.26846 0.22159 Rotational constants (GHZ): 21.51675 5.59371 4.61720 Zero-point vibrational energy 206181.8 (Joules/Mol) 49.27864 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.97 405.73 620.48 865.81 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.39 1503.83 1506.26 1635.72 1811.88 1850.14 1911.60 1943.08 2558.66 2574.60 3915.67 3918.58 3951.69 3960.42 4006.35 4015.03 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.945 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 0.250241D-23 -23.601642 -54.344789 Total V=0 0.330985D+13 12.519808 28.827923 Vib (Bot) 0.435216D-35 -35.361295 -81.422391 Vib (Bot) 1 0.264712D+01 0.422773 0.973472 Vib (Bot) 2 0.681065D+00 -0.166812 -0.384098 Vib (Bot) 3 0.403632D+00 -0.394014 -0.907251 Vib (Bot) 4 0.247683D+00 -0.606104 -1.395606 Vib (V=0) 0.575645D+01 0.760154 1.750320 Vib (V=0) 1 0.319393D+01 0.504325 1.161251 Vib (V=0) 2 0.134490D+01 0.128689 0.296317 Vib (V=0) 3 0.114259D+01 0.057890 0.133296 Vib (V=0) 4 0.105798D+01 0.024479 0.056366 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368164D+05 4.566041 10.513699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008331 -0.000004821 0.000003600 2 1 -0.000014284 0.000007186 -0.000004915 3 1 -0.000011117 0.000015041 -0.000006862 4 6 -0.000008034 -0.000004616 -0.000003436 5 1 0.000011143 0.000015082 0.000006859 6 1 0.000014270 0.000007285 0.000004880 7 6 0.000026317 -0.000021826 0.000022617 8 6 -0.000026611 -0.000022045 -0.000022684 9 1 0.000003303 0.000004389 -0.000009109 10 1 -0.000003319 0.000004325 0.000009050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026611 RMS 0.000013132 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025866 RMS 0.000010381 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 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13354 0.14007 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28164 0.42689 0.77714 0.78877 Angle between quadratic step and forces= 76.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059583 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R2 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R3 2.51983 -0.00003 0.00000 -0.00001 -0.00001 2.51982 R4 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R5 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R6 2.51983 -0.00003 0.00000 -0.00001 -0.00001 2.51982 R7 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R8 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R9 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 A1 1.97683 0.00002 0.00000 0.00024 0.00024 1.97708 A2 2.15492 -0.00001 0.00000 -0.00010 -0.00010 2.15483 A3 2.15141 -0.00001 0.00000 -0.00015 -0.00015 2.15126 A4 1.97683 0.00002 0.00000 0.00024 0.00024 1.97708 A5 2.15141 -0.00001 0.00000 -0.00015 -0.00015 2.15126 A6 2.15492 -0.00001 0.00000 -0.00010 -0.00010 2.15483 A7 2.16675 0.00000 0.00000 0.00004 0.00004 2.16680 A8 2.12017 0.00000 0.00000 -0.00004 -0.00004 2.12013 A9 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A10 2.16675 0.00000 0.00000 0.00004 0.00004 2.16680 A11 2.12017 0.00000 0.00000 -0.00004 -0.00004 2.12013 A12 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 D1 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D2 3.13188 0.00001 0.00000 0.00016 0.00016 3.13203 D3 -3.12881 -0.00001 0.00000 -0.00012 -0.00012 -3.12893 D4 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D5 -3.12881 -0.00001 0.00000 -0.00012 -0.00012 -3.12893 D6 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D7 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D8 3.13188 0.00001 0.00000 0.00015 0.00015 3.13203 D9 -0.77919 0.00001 0.00000 0.00121 0.00121 -0.77798 D10 2.37607 0.00000 0.00000 0.00103 0.00103 2.37710 D11 2.37607 0.00000 0.00000 0.00103 0.00103 2.37710 D12 -0.75186 0.00000 0.00000 0.00085 0.00085 -0.75101 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.458968D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R6 R(4,8) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4708 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0937 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2641 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.468 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.2665 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.2641 -DE/DX = 0.0 ! ! A5 A(5,4,8) 123.2665 -DE/DX = 0.0 ! ! A6 A(6,4,8) 123.468 -DE/DX = 0.0 ! ! A7 A(1,7,8) 124.1459 -DE/DX = 0.0 ! ! A8 A(1,7,9) 121.4769 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3725 -DE/DX = 0.0 ! ! A10 A(4,8,7) 124.1459 -DE/DX = 0.0 ! ! A11 A(4,8,10) 121.4769 -DE/DX = 0.0 ! ! A12 A(7,8,10) 114.3724 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 0.2795 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 179.4433 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -179.2677 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) -0.1039 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) -179.2676 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) -0.1038 -DE/DX = 0.0 ! ! D7 D(6,4,8,7) 0.2796 -DE/DX = 0.0 ! ! D8 D(6,4,8,10) 179.4434 -DE/DX = 0.0 ! ! D9 D(1,7,8,4) -44.6443 -DE/DX = 0.0 ! ! D10 D(1,7,8,10) 136.1386 -DE/DX = 0.0 ! ! D11 D(9,7,8,4) 136.1386 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) -43.0785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C4H6|DK1814|09-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.5376598035,-0.4810780334,0.1138787572|H,1.2093 174205,-1.4074854295,0.5642531314|H,2.5966622371,-0.4614576689,-0.0978 279638|C,-1.5377406364,-0.4808951839,-0.1138682341|H,-2.5967408798,-0. 4611548098,0.0978382374|H,-1.2095066572,-1.407332792,-0.5642597996|C,0 .7205457057,0.5398402673,-0.1470797167|C,-0.7205063609,0.5399219496,0. 1471112306|H,1.0896692922,1.4665262978,-0.5957320513|H,-1.0895209247,1 .4666424029,0.5957824089||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464 523|RMSD=1.138e-009|RMSF=1.313e-005|ZeroPoint=0.0785305|Thermal=0.0834 475|Dipole=0.0000034,0.0561579,0.000001|DipoleDeriv=-0.5076635,-0.0114 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HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 14:09:11 2017.