Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cisbutadiene_opt.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; ----------------- cis butadiene opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57299 2.79793 0.01171 C -1.32524 1.4549 0.05625 H -1.11873 3.71793 0.03762 H -2.39365 1.44175 0.11312 C 0.78019 2.81459 -0.06031 H 1.30285 3.74774 -0.09126 H 1.32593 1.89459 -0.08623 C -0.63403 0.28969 0.02343 H -1.1567 -0.64346 0.05438 H 0.43437 0.30284 -0.03344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,8) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(2,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -179.9999 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0002 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -0.0001 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,8,9) -180.0 estimate D2E/DX2 ! ! D10 D(1,2,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(4,2,8,9) -0.0001 estimate D2E/DX2 ! ! D12 D(4,2,8,10) 179.9999 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 -0.572992 2.797934 0.011708 2 6 0 -1.325238 1.454900 0.056252 3 1 0 -1.118734 3.717931 0.037625 4 1 0 -2.393645 1.441749 0.113116 5 6 0 0.780190 2.814591 -0.060313 6 1 0 1.302855 3.747738 -0.091261 7 1 0 1.325933 1.894594 -0.086229 8 6 0 -0.634032 0.289686 0.023428 9 1 0 -1.156697 -0.643462 0.054378 10 1 0 0.434375 0.302837 -0.033438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 H 2.272510 1.070000 2.610000 0.000000 5 C 1.355200 2.509019 2.105120 3.462370 0.000000 6 H 2.105120 3.490808 2.425200 4.361590 1.070000 7 H 2.105120 2.691159 3.052261 3.752342 1.070000 8 C 2.509019 1.355200 3.462370 2.105120 2.895200 9 H 3.490808 2.105120 4.361590 2.425200 3.965200 10 H 2.691159 2.105120 3.752342 3.052261 2.535590 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 C 3.965200 2.535590 0.000000 9 H 5.035200 3.553160 1.070000 0.000000 10 H 3.553160 1.825200 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770000 0.625940 0.000001 2 6 0 0.770000 0.625940 0.000000 3 1 0 -1.305000 1.552587 -0.000001 4 1 0 1.305000 1.552587 0.000001 5 6 0 -1.447600 -0.547698 0.000000 6 1 0 -2.517600 -0.547698 0.000000 7 1 0 -0.912600 -1.474345 0.000001 8 6 0 1.447600 -0.547698 0.000000 9 1 0 2.517600 -0.547698 -0.000001 10 1 0 0.912600 -1.474345 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204518 6.1325016 4.6432668 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 70.1021268190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.635356562900E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0047 ********************************************************************** 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 -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594 Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15423 0.16409 Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20378 0.20880 Alpha virt. eigenvalues -- 0.21778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138881 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138881 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.872564 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872564 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.218153 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.884894 0.000000 0.000000 0.000000 8 C 0.000000 4.218153 0.000000 0.000000 9 H 0.000000 0.000000 0.885508 0.000000 10 H 0.000000 0.000000 0.000000 0.884894 Mulliken charges: 1 1 C -0.138881 2 C -0.138881 3 H 0.127436 4 H 0.127436 5 C -0.218153 6 H 0.114492 7 H 0.115106 8 C -0.218153 9 H 0.114492 10 H 0.115106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011444 2 C -0.011444 5 C 0.011444 8 C 0.011444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0038 Z= 0.0000 Tot= 0.0038 N-N= 7.010212681896D+01 E-N=-1.119049542971D+02 KE=-1.339283482760D+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 0.006653463 -0.069126809 -0.000120022 2 6 0.062370457 0.030348465 -0.003419729 3 1 -0.016509036 0.011041936 0.000840636 4 1 -0.018014659 0.008353830 0.000929902 5 6 -0.051008730 0.001610961 0.002707118 6 1 0.013409440 0.014381902 -0.000761698 7 1 0.018155757 -0.010217625 -0.000931005 8 6 -0.027962932 0.042756120 0.001342660 9 1 -0.005264456 -0.018957835 0.000344037 10 1 0.018170696 -0.010190946 -0.000931898 ------------------------------------------------------------------- Cartesian Forces: Max 0.069126809 RMS 0.024016553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059981212 RMS 0.016348076 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.86228082D-02 EMin= 2.36824180D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.12637618 RMS(Int)= 0.00625365 Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R2 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R3 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R4 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R5 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R6 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R7 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R8 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R9 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 A1 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A2 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A3 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A4 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A5 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A6 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A7 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A8 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A9 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A10 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A11 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.359460 0.001800 NO RMS Displacement 0.130858 0.001200 NO Predicted change in Energy=-1.556256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540798 2.724807 0.010243 2 6 0 -1.246145 1.465505 0.052009 3 1 0 -1.179184 3.610808 0.041202 4 1 0 -2.333878 1.549256 0.109574 5 6 0 0.788238 2.862504 -0.060903 6 1 0 1.230409 3.862747 -0.087797 7 1 0 1.475715 2.013919 -0.094598 8 6 0 -0.670663 0.257831 0.025484 9 1 0 -1.292460 -0.641496 0.061591 10 1 0 0.410779 0.112618 -0.031540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443988 0.000000 3 H 1.092470 2.146375 0.000000 4 H 2.146375 1.092470 2.363893 0.000000 5 C 1.338043 2.470440 2.107400 3.391356 0.000000 6 H 2.107532 3.449585 2.426159 4.253861 1.093949 7 H 2.140719 2.780427 3.101126 3.843254 1.092637 8 C 2.470440 1.338043 3.391356 2.107400 2.986667 9 H 3.449585 2.107532 4.253861 2.426159 4.077049 10 H 2.780427 2.140719 3.843254 3.101126 2.775826 6 7 8 9 10 6 H 0.000000 7 H 1.865043 0.000000 8 C 4.077049 2.775826 0.000000 9 H 5.164822 3.839065 1.093949 0.000000 10 H 3.839065 2.180140 1.092637 1.865043 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721994 0.577879 0.000000 2 6 0 0.721994 0.577879 0.000000 3 1 0 -1.181947 1.568805 -0.000001 4 1 0 1.181947 1.568805 0.000000 5 6 0 -1.493334 -0.515463 0.000000 6 1 0 -2.582411 -0.412343 0.000000 7 1 0 -1.090070 -1.530960 0.000000 8 6 0 1.493334 -0.515463 0.000000 9 1 0 2.582411 -0.412343 -0.000001 10 1 0 1.090070 -1.530960 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044803 5.9677710 4.6325148 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 70.1509403532 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.493878244912E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008886731 -0.003584401 -0.000460421 2 6 0.007686767 -0.005726760 -0.000389521 3 1 -0.005021046 0.007025924 0.000243270 4 1 -0.008604114 0.000628831 0.000455493 5 6 -0.007763724 0.002289864 0.000405102 6 1 0.004613872 0.001270917 -0.000249663 7 1 0.002744190 -0.000824898 -0.000143140 8 6 -0.005998301 0.005441781 0.000300632 9 1 0.001322224 -0.004605876 -0.000054779 10 1 0.002133400 -0.001915381 -0.000106972 ------------------------------------------------------------------- Cartesian Forces: Max 0.008886731 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008639014 RMS 0.003002065 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= -1.41D-02 DEPred=-1.56D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22023 Eigenvalues --- 0.33248 0.35067 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38494 0.53930 0.54305 RFO step: Lambda=-1.09518343D-03 EMin= 2.36824180D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.01992405 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R2 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R3 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R4 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R5 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R6 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R7 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R8 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R9 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 A1 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A2 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A3 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A4 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A5 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A6 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A7 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A8 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A9 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A10 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A11 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008639 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.047477 0.001800 NO RMS Displacement 0.019877 0.001200 NO Predicted change in Energy=-5.610424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534895 2.727265 0.009921 2 6 0 -1.245162 1.459178 0.051979 3 1 0 -1.187114 3.619718 0.041592 4 1 0 -2.345604 1.551389 0.110191 5 6 0 0.791774 2.879712 -0.061149 6 1 0 1.250290 3.878346 -0.088908 7 1 0 1.491052 2.035311 -0.095485 8 6 0 -0.683483 0.245838 0.026206 9 1 0 -1.295388 -0.666620 0.061831 10 1 0 0.400546 0.088360 -0.030914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454060 0.000000 3 H 1.105833 2.161344 0.000000 4 H 2.161344 1.105833 2.371664 0.000000 5 C 1.337289 2.485925 2.115222 3.411296 0.000000 6 H 2.126414 3.478433 2.454558 4.287753 1.099217 7 H 2.143448 2.800096 3.114757 3.872520 1.096897 8 C 2.485925 1.337289 3.411296 2.115222 3.020150 9 H 3.478433 2.126414 4.287753 2.454558 4.116776 10 H 2.800096 2.143448 3.872520 3.114757 2.818798 6 7 8 9 10 6 H 0.000000 7 H 1.858706 0.000000 8 C 4.116776 2.818798 0.000000 9 H 5.211518 3.884511 1.099217 0.000000 10 H 3.884511 2.232485 1.096897 1.858706 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727030 0.573466 0.000000 2 6 0 0.727030 0.573466 0.000000 3 1 0 -1.185832 1.579631 0.000001 4 1 0 1.185832 1.579631 0.000000 5 6 0 -1.510075 -0.510591 0.000000 6 1 0 -2.605759 -0.422534 0.000000 7 1 0 -1.116243 -1.534348 0.000000 8 6 0 1.510075 -0.510591 0.000000 9 1 0 2.605759 -0.422534 0.000000 10 1 0 1.116243 -1.534348 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644934 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 69.9308057927 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488720674259E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570771 -0.003503189 -0.000018596 2 6 0.003282564 0.001338344 -0.000179060 3 1 0.000076930 -0.000658046 -0.000001841 4 1 0.000600815 0.000277283 -0.000032893 5 6 -0.004270515 0.000421734 0.000225706 6 1 0.000532688 -0.001371366 -0.000023691 7 1 0.000360018 0.000236628 -0.000019947 8 6 -0.002585524 0.003430060 0.000125917 9 1 0.001446208 0.000259602 -0.000077797 10 1 -0.000013954 -0.000431050 0.000002203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004270515 RMS 0.001502320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005589081 RMS 0.001427871 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= -5.16D-04 DEPred=-5.61D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0963D-01 Trust test= 9.19D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24217 Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230 Eigenvalues --- 0.37825 0.42626 0.53930 0.61155 RFO step: Lambda=-1.84522940D-04 EMin= 2.36824180D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.01199576 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R2 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R3 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R4 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R5 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R6 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R7 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R8 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R9 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 A1 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A2 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A3 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A4 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A5 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A6 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A7 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A8 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A9 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A10 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A11 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005589 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.031422 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539234 2.725261 0.010159 2 6 0 -1.245716 1.463931 0.051992 3 1 0 -1.192744 3.618939 0.041896 4 1 0 -2.347876 1.556607 0.110294 5 6 0 0.784595 2.872724 -0.060744 6 1 0 1.258295 3.863729 -0.089284 7 1 0 1.480411 2.024378 -0.094884 8 6 0 -0.681271 0.255617 0.026056 9 1 0 -1.278760 -0.665842 0.060944 10 1 0 0.404315 0.103153 -0.031163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446313 0.000000 3 H 1.107585 2.155682 0.000000 4 H 2.155682 1.107585 2.364788 0.000000 5 C 1.333902 2.473776 2.115949 3.402028 0.000000 6 H 2.130049 3.471176 2.466723 4.285687 1.098771 7 H 2.140382 2.787013 3.115621 3.862213 1.097733 8 C 2.473776 1.333902 3.402028 2.115949 3.000924 9 H 3.471176 2.130049 4.285687 2.466723 4.098011 10 H 2.787013 2.140382 3.862213 3.115621 2.795713 6 7 8 9 10 6 H 0.000000 7 H 1.852723 0.000000 8 C 4.098011 2.795713 0.000000 9 H 5.193866 3.856759 1.098771 0.000000 10 H 3.856759 2.202985 1.097733 1.852723 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723156 0.574389 0.000000 2 6 0 0.723156 0.574389 0.000000 3 1 0 -1.182394 1.582280 -0.000001 4 1 0 1.182394 1.582280 0.000001 5 6 0 -1.500462 -0.509627 0.000000 6 1 0 -2.596933 -0.438562 0.000000 7 1 0 -1.101493 -1.532290 0.000001 8 6 0 1.500462 -0.509627 0.000000 9 1 0 2.596933 -0.438562 0.000000 10 1 0 1.101493 -1.532290 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841 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 70.0372546824 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488204752337E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 -0.001265201 0.003492111 0.000055540 2 6 -0.003635122 -0.000739058 0.000195802 3 1 0.000932976 -0.001001777 -0.000046254 4 1 0.001339953 -0.000275178 -0.000070330 5 6 0.002031758 0.000975358 -0.000111338 6 1 -0.000231199 -0.000682548 0.000014586 7 1 0.000192270 0.000181638 -0.000010844 8 6 0.000228040 -0.002244936 -0.000004554 9 1 0.000461070 0.000553404 -0.000026385 10 1 -0.000054543 -0.000259014 0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003635122 RMS 0.001193208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399588 RMS 0.000886321 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= -5.16D-05 DEPred=-9.51D-05 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9976D-02 Trust test= 5.43D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16495 0.22000 0.23309 Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.40396 0.42630 0.53930 0.75446 RFO step: Lambda=-1.57721709D-05 EMin= 2.36824180D-03 Quartic linear search produced a step of -0.31328. Iteration 1 RMS(Cart)= 0.00360077 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R2 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R3 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R4 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R5 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R6 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R7 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R8 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R9 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 A1 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A2 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A3 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A4 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A5 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A6 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A7 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A8 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A9 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A10 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A11 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A12 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.010380 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-2.167326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538647 2.726641 0.010123 2 6 0 -1.246586 1.462710 0.052042 3 1 0 -1.191131 3.618808 0.041810 4 1 0 -2.346923 1.555296 0.110247 5 6 0 0.786143 2.875654 -0.060836 6 1 0 1.257663 3.866653 -0.089260 7 1 0 1.483937 2.029134 -0.095087 8 6 0 -0.682961 0.252767 0.026155 9 1 0 -1.281581 -0.666827 0.061097 10 1 0 0.402100 0.097660 -0.031026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449296 0.000000 3 H 1.105758 2.156835 0.000000 4 H 2.156835 1.105758 2.366140 0.000000 5 C 1.335031 2.478132 2.114811 3.404220 0.000000 6 H 2.129844 3.474216 2.464792 4.286632 1.097825 7 H 2.142062 2.792533 3.114770 3.865510 1.097581 8 C 2.478132 1.335031 3.404220 2.114811 3.007552 9 H 3.474216 2.129844 4.286632 2.464792 4.103598 10 H 2.792533 2.142062 3.865510 3.114770 2.804572 6 7 8 9 10 6 H 0.000000 7 H 1.851407 0.000000 8 C 4.103598 2.804572 0.000000 9 H 5.198347 3.865318 1.097825 0.000000 10 H 3.865318 2.214738 1.097581 1.851407 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724648 0.574470 0.000000 2 6 0 0.724648 0.574470 0.000000 3 1 0 -1.183070 1.580726 -0.000001 4 1 0 1.183070 1.580726 0.000001 5 6 0 -1.503776 -0.509627 0.000000 6 1 0 -2.599173 -0.436662 0.000000 7 1 0 -1.107369 -1.533124 0.000001 8 6 0 1.503776 -0.509627 0.000000 9 1 0 2.599173 -0.436662 0.000000 10 1 0 1.107369 -1.533124 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964930 5.8912254 4.5907569 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 70.0038918215 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487977118986E-01 A.U. after 8 cycles NFock= 7 Conv=0.80D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190158 0.000364444 0.000008873 2 6 -0.000409666 -0.000027457 0.000021877 3 1 0.000181192 -0.000231465 -0.000008851 4 1 0.000291682 -0.000034200 -0.000015393 5 6 -0.000012811 0.000005610 0.000000655 6 1 0.000001522 -0.000083959 0.000000209 7 1 0.000050484 -0.000000662 -0.000002679 8 6 -0.000011458 0.000008025 0.000000586 9 1 0.000072333 0.000042467 -0.000003990 10 1 0.000026880 -0.000042802 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409666 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293926 RMS 0.000089330 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= -2.28D-05 DEPred=-2.17D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.4853D-01 2.7057D-02 Trust test= 1.05D+00 RLast= 9.02D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16650 0.22000 0.24622 Eigenvalues --- 0.35882 0.36929 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.43031 0.53930 0.76858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.95894548D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935 Iteration 1 RMS(Cart)= 0.00088900 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R2 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R3 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R4 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R5 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R6 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R7 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R8 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R9 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 A1 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A2 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A3 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A4 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A5 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A6 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A7 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A8 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A9 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A10 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A11 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002245 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.807171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539167 2.727030 0.010149 2 6 0 -1.247188 1.462952 0.052073 3 1 0 -1.191024 3.619080 0.041803 4 1 0 -2.347099 1.555063 0.110258 5 6 0 0.785765 2.875142 -0.060814 6 1 0 1.258170 3.865569 -0.089283 7 1 0 1.483205 2.028257 -0.095045 8 6 0 -0.682721 0.253357 0.026140 9 1 0 -1.280393 -0.666695 0.061034 10 1 0 0.402466 0.098743 -0.031050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449464 0.000000 3 H 1.105294 2.156884 0.000000 4 H 2.156884 1.105294 2.366720 0.000000 5 C 1.335071 2.477886 2.114632 3.403925 0.000000 6 H 2.129925 3.474100 2.465054 4.286750 1.097690 7 H 2.142274 2.792179 3.114634 3.864879 1.097638 8 C 2.477886 1.335071 3.403925 2.114632 3.006288 9 H 3.474100 2.129925 4.286750 2.465054 4.102251 10 H 2.792179 2.142274 3.864879 3.114634 2.802890 6 7 8 9 10 6 H 0.000000 7 H 1.851051 0.000000 8 C 4.102251 2.802890 0.000000 9 H 5.196953 3.863237 1.097690 0.000000 10 H 3.863237 2.212491 1.097638 1.851051 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724732 0.574873 0.000000 2 6 0 0.724732 0.574873 0.000000 3 1 0 -1.183360 1.580524 0.000000 4 1 0 1.183360 1.580524 0.000000 5 6 0 -1.503144 -0.509788 0.000000 6 1 0 -2.598476 -0.437876 0.000000 7 1 0 -1.106245 -1.533155 0.000000 8 6 0 1.503144 -0.509788 0.000000 9 1 0 2.598476 -0.437876 0.000000 10 1 0 1.106245 -1.533155 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 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 70.0073641359 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487971853440E-01 A.U. after 8 cycles NFock= 7 Conv=0.24D-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 -0.000006896 0.000039383 0.000000254 2 6 -0.000037153 -0.000014635 0.000002030 3 1 0.000009137 -0.000014408 -0.000000447 4 1 0.000017040 -0.000000299 -0.000000911 5 6 -0.000016847 -0.000044183 0.000001053 6 1 0.000010768 0.000016463 -0.000000636 7 1 0.000005232 0.000005234 -0.000000301 8 6 0.000028866 0.000037431 -0.000001664 9 1 -0.000008414 -0.000017785 0.000000505 10 1 -0.000001732 -0.000007200 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044183 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030096 RMS 0.000011462 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= -5.27D-07 DEPred=-4.81D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10174 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22678 Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.39121 0.43319 0.53930 0.76611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.99375328D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016183 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R2 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R3 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R4 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R5 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R6 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R7 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R8 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R9 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 A1 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A2 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A3 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A4 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A5 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A6 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A7 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A8 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A9 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A10 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A11 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691106D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1053 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3351 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1053 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3351 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5154 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.6653 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.8193 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.5154 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.6653 -DE/DX = 0.0 ! ! A6 A(4,2,8) 119.8193 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.909 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.1366 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9544 -DE/DX = 0.0 ! ! A10 A(2,8,9) 121.909 -DE/DX = 0.0 ! ! A11 A(2,8,10) 123.1366 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -180.0 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(4,2,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,2,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539167 2.727030 0.010149 2 6 0 -1.247188 1.462952 0.052073 3 1 0 -1.191024 3.619080 0.041803 4 1 0 -2.347099 1.555063 0.110258 5 6 0 0.785765 2.875142 -0.060814 6 1 0 1.258170 3.865569 -0.089283 7 1 0 1.483205 2.028257 -0.095045 8 6 0 -0.682721 0.253357 0.026140 9 1 0 -1.280393 -0.666695 0.061034 10 1 0 0.402466 0.098743 -0.031050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449464 0.000000 3 H 1.105294 2.156884 0.000000 4 H 2.156884 1.105294 2.366720 0.000000 5 C 1.335071 2.477886 2.114632 3.403925 0.000000 6 H 2.129925 3.474100 2.465054 4.286750 1.097690 7 H 2.142274 2.792179 3.114634 3.864879 1.097638 8 C 2.477886 1.335071 3.403925 2.114632 3.006288 9 H 3.474100 2.129925 4.286750 2.465054 4.102251 10 H 2.792179 2.142274 3.864879 3.114634 2.802890 6 7 8 9 10 6 H 0.000000 7 H 1.851051 0.000000 8 C 4.102251 2.802890 0.000000 9 H 5.196953 3.863237 1.097690 0.000000 10 H 3.863237 2.212491 1.097638 1.851051 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724732 0.574873 0.000000 2 6 0 0.724732 0.574873 0.000000 3 1 0 -1.183360 1.580524 0.000000 4 1 0 1.183360 1.580524 0.000000 5 6 0 -1.503144 -0.509788 0.000000 6 1 0 -2.598476 -0.437876 0.000000 7 1 0 -1.106245 -1.533155 0.000000 8 6 0 1.503144 -0.509788 0.000000 9 1 0 2.598476 -0.437876 0.000000 10 1 0 1.106245 -1.533155 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 ********************************************************************** 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 -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136325 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136325 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880349 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207979 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887322 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.888025 0.000000 0.000000 0.000000 8 C 0.000000 4.207979 0.000000 0.000000 9 H 0.000000 0.000000 0.887322 0.000000 10 H 0.000000 0.000000 0.000000 0.888025 Mulliken charges: 1 1 C -0.136325 2 C -0.136325 3 H 0.119651 4 H 0.119651 5 C -0.207979 6 H 0.112678 7 H 0.111975 8 C -0.207979 9 H 0.112678 10 H 0.111975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016674 2 C -0.016674 5 C 0.016674 8 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000736413591D+01 E-N=-1.117213006957D+02 KE=-1.339903652529D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RAM1|ZDO|C4H6|TC1411|24-Oct-2013|0 ||# opt am1 geom=connectivity||cis butadiene opt||0,1|C,-0.5391665302, 2.7270296575,0.0101490278|C,-1.2471881647,1.4629519992,0.0520734796|H, -1.1910240088,3.6190799639,0.0418030483|H,-2.3470990663,1.555063026,0. 1102582369|C,0.7857645799,2.8751417527,-0.0608140844|H,1.2581703572,3. 8655691145,-0.0892832288|H,1.4832051223,2.0282569072,-0.095044694|C,-0 .6827214343,0.2533569547,0.0261400819|H,-1.2803928157,-0.6666949008,0. 0610338194|H,0.402466451,0.0987429852,-0.0310504798||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0487972|RMSD=2.447e-009|RMSF=1.745e-005|Dipole= 0.0141936,-0.0079741,-0.0007277|PG=C01 [X(C4H6)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:36:06 2013.