Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2416. 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 19-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cej15\Desktop\New folder\butadiene PM6 opt.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 -1.87485 -1.70632 1.25981 H -1.34169 -2.63402 1.25981 H -2.94485 -1.70632 1.25981 C -1.19958 -0.53134 1.25981 H -1.73274 0.39636 1.25981 C 0.34042 -0.53134 1.25981 C 1.10778 -1.86654 1.25981 H 2.17778 -1.86654 1.25981 H 0.63859 -2.68292 1.25981 H 0.81445 0.28224 1.25981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,10) 0.9416 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,10) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,10) 119.8865 estimate D2E/DX2 ! ! A10 A(6,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(6,7,9) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,10) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,10) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,9) 0.0 estimate D2E/DX2 ! ! D11 D(10,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(10,6,7,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874853 -1.706320 1.259810 2 1 0 -1.341690 -2.634025 1.259810 3 1 0 -2.944853 -1.706320 1.259810 4 6 0 -1.199579 -0.531343 1.259810 5 1 0 -1.732743 0.396362 1.259810 6 6 0 0.340421 -0.531343 1.259810 7 6 0 1.107778 -1.866544 1.259810 8 1 0 2.177778 -1.866544 1.259810 9 1 0 0.638594 -2.682924 1.259810 10 1 0 0.814447 0.282236 1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 C 2.986932 2.566889 4.055798 2.665832 3.631708 8 H 4.055798 3.602177 5.125137 3.631708 4.518066 9 H 2.696511 1.980887 3.714142 2.829874 3.886547 10 H 3.344651 3.626776 4.252845 2.172144 2.549745 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.271265 1.070000 0.000000 9 H 2.172144 0.941600 1.742287 0.000000 10 H 0.941600 2.168709 2.544784 2.970370 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606275 -1.431376 0.000000 2 1 0 0.440163 -1.654686 0.000000 3 1 0 -1.321312 -2.227380 0.000000 4 6 0 -1.029118 -0.143831 0.000000 5 1 0 -2.075556 0.079479 0.000000 6 6 0 0.000000 1.001820 0.000000 7 6 0 1.506088 0.680420 0.000000 8 1 0 2.221125 1.476424 0.000000 9 1 0 1.799881 -0.214173 0.000000 10 1 0 -0.288473 1.898142 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7056028 5.8446604 4.3941435 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.1513913394 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.74D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.108406773313 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0083 ********************************************************************** 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 -- -1.01561 -0.91936 -0.82213 -0.69861 -0.61976 Alpha occ. eigenvalues -- -0.54344 -0.51474 -0.47760 -0.45285 -0.41697 Alpha occ. eigenvalues -- -0.33394 Alpha virt. eigenvalues -- -0.00760 0.05508 0.14622 0.15746 0.20100 Alpha virt. eigenvalues -- 0.21437 0.22624 0.23218 0.23716 0.25329 Alpha virt. eigenvalues -- 0.27079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317552 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.843957 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124494 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.087406 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.306028 0.000000 0.000000 0.000000 8 H 0.000000 0.855450 0.000000 0.000000 9 H 0.000000 0.000000 0.871261 0.000000 10 H 0.000000 0.000000 0.000000 0.883262 Mulliken charges: 1 1 C -0.317552 2 H 0.156043 3 H 0.148437 4 C -0.124494 5 H 0.140973 6 C -0.087406 7 C -0.306028 8 H 0.144550 9 H 0.128739 10 H 0.116738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013072 4 C 0.016478 6 C 0.029332 7 C -0.032738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1782 Y= 0.0076 Z= 0.0000 Tot= 0.1784 N-N= 7.015139133944D+01 E-N=-1.133785931364D+02 KE=-1.307737145567D+01 Symmetry A' KE=-1.165395600944D+01 Symmetry A" KE=-1.423415446228D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014687785 0.031466282 0.000000000 2 1 -0.004478084 -0.008316425 0.000000000 3 1 -0.004426420 -0.006640844 0.000000000 4 6 0.043473322 -0.034793083 0.000000000 5 1 0.004416460 0.009376214 0.000000000 6 6 -0.008992515 -0.186654720 0.000000000 7 6 -0.045494844 0.190257256 0.000000000 8 1 -0.000910971 0.004205917 0.000000000 9 1 -0.033889557 -0.061541127 0.000000000 10 1 0.035614825 0.062640528 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.190257256 RMS 0.054130002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155255158 RMS 0.033982646 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 0.00237 0.00237 0.00237 0.01463 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 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.59627 0.59627 RFO step: Lambda=-8.96819434D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.05872143 RMS(Int)= 0.01098043 Iteration 2 RMS(Cart)= 0.01478815 RMS(Int)= 0.00002608 Iteration 3 RMS(Cart)= 0.00003777 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.73D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00498 0.00000 0.00684 0.00684 2.02885 R2 2.02201 0.00443 0.00000 0.00608 0.00608 2.02809 R3 2.56096 -0.01720 0.00000 -0.01736 -0.01736 2.54360 R4 2.02201 0.00593 0.00000 0.00815 0.00815 2.03016 R5 2.91018 -0.05367 0.00000 -0.09092 -0.09092 2.81926 R6 2.91018 -0.15526 0.00000 -0.26299 -0.26299 2.64719 R7 1.77937 0.07205 0.00000 0.06670 0.06670 1.84607 R8 2.02201 -0.00091 0.00000 -0.00125 -0.00125 2.02075 R9 1.77937 0.07024 0.00000 0.06503 0.06503 1.84439 A1 2.09241 -0.00989 0.00000 -0.02514 -0.02514 2.06727 A2 2.09836 0.00634 0.00000 0.01613 0.01613 2.11449 A3 2.09241 0.00354 0.00000 0.00901 0.00901 2.10142 A4 2.09836 0.00205 0.00000 0.00845 0.00845 2.10680 A5 2.09241 0.01308 0.00000 0.02682 0.02682 2.11924 A6 2.09241 -0.01514 0.00000 -0.03527 -0.03527 2.05714 A7 2.09241 0.00108 0.00000 0.00221 0.00221 2.09462 A8 2.09836 -0.00122 0.00000 -0.00283 -0.00283 2.09553 A9 2.09241 0.00014 0.00000 0.00062 0.00062 2.09304 A10 2.09241 -0.00643 0.00000 -0.01635 -0.01635 2.07606 A11 2.09836 0.00436 0.00000 0.01108 0.01108 2.10943 A12 2.09241 0.00207 0.00000 0.00528 0.00528 2.09769 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.155255 0.000450 NO RMS Force 0.033983 0.000300 NO Maximum Displacement 0.167708 0.001800 NO RMS Displacement 0.071797 0.001200 NO Predicted change in Energy=-4.290277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850600 -1.722840 1.259810 2 1 0 -1.359274 -2.677441 1.259810 3 1 0 -2.923580 -1.700150 1.259810 4 6 0 -1.145025 -0.576578 1.259810 5 1 0 -1.643995 0.374829 1.259810 6 6 0 0.346855 -0.581544 1.259810 7 6 0 1.043505 -1.796866 1.259810 8 1 0 2.112719 -1.780578 1.259810 9 1 0 0.565625 -2.647881 1.259810 10 1 0 0.839072 0.262286 1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073622 0.000000 3 H 1.073220 1.844492 0.000000 4 C 1.346014 2.111759 2.103727 0.000000 5 H 2.107819 3.065521 2.437801 1.074312 0.000000 6 C 2.476159 2.702529 3.456446 1.491888 2.208650 7 C 2.895052 2.559055 3.968264 2.505747 3.455274 8 H 3.963739 3.585959 5.036940 3.473113 4.331129 9 H 2.587247 1.925126 3.615625 2.686377 3.744222 10 H 3.342912 3.670793 4.243666 2.154144 2.485617 6 7 8 9 10 6 C 0.000000 7 C 1.400832 0.000000 8 H 2.134469 1.069337 0.000000 9 H 2.077886 0.976010 1.773616 0.000000 10 H 0.976897 2.069276 2.407378 2.922986 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330478 -0.771560 0.000000 2 1 0 1.740258 0.220783 0.000000 3 1 0 2.007567 -1.604236 0.000000 4 6 0 0.000000 -0.975473 0.000000 5 1 0 -0.402398 -1.971577 0.000000 6 6 0 -0.961696 0.165084 0.000000 7 6 0 -0.486031 1.482685 0.000000 8 1 0 -1.190399 2.287265 0.000000 9 1 0 0.472009 1.669112 0.000000 10 1 0 -1.923538 -0.005763 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2032385 6.2077263 4.6912209 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 71.1440267982 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\New folder\butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.751863 0.000000 0.000000 -0.659319 Ang= -82.50 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.658141759376E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005415403 0.019061471 0.000000000 2 1 -0.004278117 -0.006285680 0.000000000 3 1 -0.003406743 -0.005562182 0.000000000 4 6 0.014975652 -0.016548162 0.000000000 5 1 0.000424228 0.008038769 0.000000000 6 6 -0.012818694 -0.101123693 0.000000000 7 6 -0.010385025 0.104515085 0.000000000 8 1 0.005205282 -0.003720266 0.000000000 9 1 -0.020466367 -0.052559326 0.000000000 10 1 0.025334381 0.054183983 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.104515085 RMS 0.031239683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059568324 RMS 0.018016591 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= -4.26D-02 DEPred=-4.29D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.93D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01493 Eigenvalues --- 0.02681 0.02681 0.15342 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16128 0.20765 0.22028 Eigenvalues --- 0.28324 0.35628 0.37212 0.37230 0.37230 Eigenvalues --- 0.40058 0.53104 0.57357 0.59674 RFO step: Lambda=-1.35286774D-02 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.48033. Iteration 1 RMS(Cart)= 0.09741737 RMS(Int)= 0.00431909 Iteration 2 RMS(Cart)= 0.00458220 RMS(Int)= 0.00001778 Iteration 3 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.47D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02885 0.00363 0.00329 0.00787 0.01116 2.04001 R2 2.02809 0.00329 0.00292 0.00723 0.01015 2.03824 R3 2.54360 -0.00495 -0.00834 -0.00016 -0.00850 2.53509 R4 2.03016 0.00692 0.00391 0.01930 0.02321 2.05337 R5 2.81926 -0.01313 -0.04367 0.02582 -0.01785 2.80141 R6 2.64719 -0.05460 -0.12632 -0.00726 -0.13358 2.51361 R7 1.84607 0.05957 0.03204 0.09565 0.12769 1.97376 R8 2.02075 0.00515 -0.00060 0.02076 0.02016 2.04091 R9 1.84439 0.05585 0.03123 0.08788 0.11911 1.96350 A1 2.06727 -0.00833 -0.01208 -0.03596 -0.04804 2.01923 A2 2.11449 0.00523 0.00775 0.02210 0.02985 2.14434 A3 2.10142 0.00310 0.00433 0.01386 0.01819 2.11961 A4 2.10680 -0.00277 0.00406 -0.02324 -0.01919 2.08762 A5 2.11924 0.01389 0.01288 0.05692 0.06980 2.18904 A6 2.05714 -0.01112 -0.01694 -0.03368 -0.05062 2.00653 A7 2.09462 0.01098 0.00106 0.06678 0.06784 2.16247 A8 2.09553 -0.01049 -0.00136 -0.07348 -0.07483 2.02069 A9 2.09304 -0.00049 0.00030 0.00669 0.00699 2.10003 A10 2.07606 0.00027 -0.00785 0.02488 0.01702 2.09308 A11 2.10943 0.00714 0.00532 0.04534 0.05066 2.16009 A12 2.09769 -0.00741 0.00253 -0.07021 -0.06768 2.03001 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.059568 0.000450 NO RMS Force 0.018017 0.000300 NO Maximum Displacement 0.307488 0.001800 NO RMS Displacement 0.097854 0.001200 NO Predicted change in Energy=-1.664485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.913261 -1.717575 1.259810 2 1 0 -1.521990 -2.723700 1.259810 3 1 0 -2.988612 -1.634017 1.259810 4 6 0 -1.126863 -0.630728 1.259810 5 1 0 -1.577475 0.358030 1.259810 6 6 0 0.355529 -0.642762 1.259810 7 6 0 1.088430 -1.752782 1.259810 8 1 0 2.166408 -1.686654 1.259810 9 1 0 0.685775 -2.710632 1.259810 10 1 0 0.817360 0.294056 1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079527 0.000000 3 H 1.078592 1.827125 0.000000 4 C 1.341514 2.129943 2.114876 0.000000 5 H 2.102591 3.082229 2.441221 1.086597 0.000000 6 C 2.510505 2.802745 3.487960 1.482441 2.176715 7 C 3.001897 2.785134 4.078771 2.483249 3.400378 8 H 4.079787 3.831416 5.155289 3.458412 4.265840 9 H 2.782292 2.207803 3.828866 2.758923 3.813002 10 H 3.391600 3.818299 4.266484 2.152958 2.395689 6 7 8 9 10 6 C 0.000000 7 C 1.330146 0.000000 8 H 2.090214 1.080005 0.000000 9 H 2.094075 1.039042 1.800224 0.000000 10 H 1.044469 2.064709 2.396486 3.007568 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339571 -0.862943 0.000000 2 1 0 1.875696 0.074046 0.000000 3 1 0 1.950943 -1.751529 0.000000 4 6 0 0.000000 -0.935122 0.000000 5 1 0 -0.485302 -1.907324 0.000000 6 6 0 -0.922985 0.224934 0.000000 7 6 0 -0.520951 1.492868 0.000000 8 1 0 -1.250349 2.289353 0.000000 9 1 0 0.476978 1.782257 0.000000 10 1 0 -1.941780 -0.005221 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8349296 5.8767121 4.5838022 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.8817622535 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\New folder\butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000000 0.000000 0.010805 Ang= 1.24 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=4.77D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.496897035383E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.007746314 0.008520568 0.000000000 2 1 -0.002258685 -0.000933111 0.000000000 3 1 -0.000893154 -0.002830260 0.000000000 4 6 0.003321778 -0.007066914 0.000000000 5 1 0.000309966 0.003875345 0.000000000 6 6 -0.026503151 -0.012947836 0.000000000 7 6 0.012004877 0.012529182 0.000000000 8 1 0.002899453 -0.004513932 0.000000000 9 1 -0.005263509 -0.021268219 0.000000000 10 1 0.008636112 0.024635178 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026503151 RMS 0.009282484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025914699 RMS 0.007041756 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= -1.61D-02 DEPred=-1.66D-02 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 8.4853D-01 8.4279D-01 Trust test= 9.69D-01 RLast= 2.81D-01 DXMaxT set to 8.43D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01510 Eigenvalues --- 0.02681 0.02681 0.14448 0.16000 0.16000 Eigenvalues --- 0.16000 0.16070 0.16109 0.21670 0.22095 Eigenvalues --- 0.29091 0.35079 0.37212 0.37230 0.37243 Eigenvalues --- 0.39644 0.54242 0.59543 0.70759 RFO step: Lambda=-3.78599118D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.22609. Iteration 1 RMS(Cart)= 0.02734572 RMS(Int)= 0.00044151 Iteration 2 RMS(Cart)= 0.00055831 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.90D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04001 0.00005 0.00252 -0.00017 0.00235 2.04237 R2 2.03824 0.00067 0.00230 0.00175 0.00405 2.04229 R3 2.53509 -0.00655 -0.00192 -0.01594 -0.01787 2.51723 R4 2.05337 0.00340 0.00525 0.00884 0.01409 2.06746 R5 2.80141 -0.00821 -0.00404 -0.04426 -0.04829 2.75311 R6 2.51361 0.01637 -0.03020 0.04414 0.01394 2.52755 R7 1.97376 0.02591 0.02887 0.04621 0.07508 2.04884 R8 2.04091 0.00262 0.00456 0.00531 0.00987 2.05078 R9 1.96350 0.02165 0.02693 0.03871 0.06564 2.02914 A1 2.01923 -0.00363 -0.01086 -0.02146 -0.03232 1.98691 A2 2.14434 0.00136 0.00675 0.00705 0.01380 2.15814 A3 2.11961 0.00227 0.00411 0.01441 0.01852 2.13813 A4 2.08762 0.00238 -0.00434 0.01922 0.01489 2.10250 A5 2.18904 -0.00089 0.01578 -0.01063 0.00515 2.19419 A6 2.00653 -0.00149 -0.01144 -0.00859 -0.02004 1.98649 A7 2.16247 0.00138 0.01534 -0.00191 0.01343 2.17589 A8 2.02069 -0.00380 -0.01692 -0.01522 -0.03214 1.98855 A9 2.10003 0.00242 0.00158 0.01713 0.01871 2.11874 A10 2.09308 0.00415 0.00385 0.02509 0.02894 2.12202 A11 2.16009 0.00125 0.01145 0.00264 0.01410 2.17419 A12 2.03001 -0.00540 -0.01530 -0.02773 -0.04303 1.98698 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.025915 0.000450 NO RMS Force 0.007042 0.000300 NO Maximum Displacement 0.090521 0.001800 NO RMS Displacement 0.027603 0.001200 NO Predicted change in Energy=-2.564595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906191 -1.709443 1.259810 2 1 0 -1.533357 -2.723872 1.259810 3 1 0 -2.984719 -1.640420 1.259810 4 6 0 -1.120073 -0.634081 1.259810 5 1 0 -1.554006 0.370234 1.259810 6 6 0 0.336768 -0.645519 1.259810 7 6 0 1.088948 -1.751500 1.259810 8 1 0 2.173024 -1.701571 1.259810 9 1 0 0.700499 -2.752549 1.259810 10 1 0 0.784408 0.341958 1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080773 0.000000 3 H 1.080735 1.811165 0.000000 4 C 1.332060 2.130265 2.118873 0.000000 5 H 2.109286 3.094175 2.467726 1.094051 0.000000 6 C 2.482498 2.795875 3.467290 1.456885 2.146341 7 C 2.995433 2.796782 4.075181 2.475560 3.389242 8 H 4.079222 3.844783 5.158105 3.461794 4.264168 9 H 2.807651 2.234040 3.849371 2.793275 3.851567 10 H 3.383425 3.843351 4.258654 2.140023 2.338585 6 7 8 9 10 6 C 0.000000 7 C 1.337523 0.000000 8 H 2.118273 1.085225 0.000000 9 H 2.138195 1.073775 1.809112 0.000000 10 H 1.084201 2.115493 2.470681 3.095645 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330343 -0.859216 0.000000 2 1 0 1.882823 0.069674 0.000000 3 1 0 1.956626 -1.739986 0.000000 4 6 0 0.000000 -0.926821 0.000000 5 1 0 -0.506114 -1.896768 0.000000 6 6 0 -0.909460 0.211334 0.000000 7 6 0 -0.525034 1.492421 0.000000 8 1 0 -1.247157 2.302516 0.000000 9 1 0 0.496944 1.821894 0.000000 10 1 0 -1.958214 -0.063634 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7237169 5.9282972 4.6096461 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.8360862231 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\New folder\butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000934 Ang= -0.11 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.19D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.472366078913E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003196595 -0.003156718 0.000000000 2 1 -0.000733421 -0.000276688 0.000000000 3 1 -0.000163188 -0.001114753 0.000000000 4 6 -0.005685974 0.004550646 0.000000000 5 1 -0.001502975 0.000807623 0.000000000 6 6 0.004900651 -0.007375506 0.000000000 7 6 0.004973798 0.006612653 0.000000000 8 1 -0.001554094 -0.001708753 0.000000000 9 1 -0.001084545 -0.002302744 0.000000000 10 1 0.004046344 0.003964239 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007375506 RMS 0.002993321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011288166 RMS 0.002648448 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.45D-03 DEPred=-2.56D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4174D+00 4.2201D-01 Trust test= 9.57D-01 RLast= 1.41D-01 DXMaxT set to 8.43D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01532 Eigenvalues --- 0.02681 0.02681 0.12903 0.16000 0.16000 Eigenvalues --- 0.16053 0.16101 0.16719 0.21242 0.22248 Eigenvalues --- 0.30069 0.35919 0.37223 0.37231 0.37619 Eigenvalues --- 0.38837 0.56854 0.59696 0.69941 RFO step: Lambda=-7.44080488D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.01042. Iteration 1 RMS(Cart)= 0.01563411 RMS(Int)= 0.00003331 Iteration 2 RMS(Cart)= 0.00004961 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04237 0.00001 -0.00002 0.00064 0.00062 2.04298 R2 2.04229 0.00009 -0.00004 0.00112 0.00108 2.04337 R3 2.51723 0.00609 0.00019 0.00799 0.00817 2.52540 R4 2.06746 0.00134 -0.00015 0.00624 0.00609 2.07355 R5 2.75311 0.01129 0.00050 0.02962 0.03013 2.78324 R6 2.52755 -0.00084 -0.00015 -0.00871 -0.00885 2.51870 R7 2.04884 0.00528 -0.00078 0.02372 0.02294 2.07178 R8 2.05078 -0.00163 -0.00010 -0.00282 -0.00293 2.04785 R9 2.02914 0.00254 -0.00068 0.01744 0.01675 2.04589 A1 1.98691 -0.00130 0.00034 -0.01411 -0.01378 1.97313 A2 2.15814 0.00030 -0.00014 0.00458 0.00444 2.16258 A3 2.13813 0.00100 -0.00019 0.00953 0.00934 2.14747 A4 2.10250 -0.00102 -0.00016 -0.00405 -0.00421 2.09830 A5 2.19419 -0.00015 -0.00005 0.00103 0.00097 2.19516 A6 1.98649 0.00117 0.00021 0.00303 0.00323 1.98973 A7 2.17589 0.00184 -0.00014 0.01086 0.01072 2.18661 A8 1.98855 0.00118 0.00033 0.00364 0.00397 1.99253 A9 2.11874 -0.00302 -0.00019 -0.01450 -0.01469 2.10405 A10 2.12202 0.00236 -0.00030 0.01918 0.01888 2.14090 A11 2.17419 -0.00136 -0.00015 -0.00597 -0.00612 2.16807 A12 1.98698 -0.00100 0.00045 -0.01321 -0.01276 1.97421 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.011288 0.000450 NO RMS Force 0.002648 0.000300 NO Maximum Displacement 0.040806 0.001800 NO RMS Displacement 0.015618 0.001200 NO Predicted change in Energy=-3.735880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920176 -1.709614 1.259810 2 1 0 -1.554950 -2.727153 1.259810 3 1 0 -2.999680 -1.647225 1.259810 4 6 0 -1.128104 -0.633257 1.259810 5 1 0 -1.564373 0.373562 1.259810 6 6 0 0.344651 -0.648038 1.259810 7 6 0 1.103574 -1.743708 1.259810 8 1 0 2.186561 -1.705053 1.259810 9 1 0 0.714356 -2.753965 1.259810 10 1 0 0.803442 0.347688 1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081099 0.000000 3 H 1.081305 1.803742 0.000000 4 C 1.336385 2.136961 2.128598 0.000000 5 H 2.113342 3.100729 2.478646 1.097276 0.000000 6 C 2.501276 2.816239 3.490404 1.472828 2.165187 7 C 3.023942 2.834592 4.104387 2.492686 3.405990 8 H 4.106740 3.878608 5.186563 3.483640 4.288373 9 H 2.833978 2.269465 3.875427 2.809282 3.869630 10 H 3.413296 3.875134 4.294580 2.166361 2.367957 6 7 8 9 10 6 C 0.000000 7 C 1.332838 0.000000 8 H 2.123656 1.083677 0.000000 9 H 2.138133 1.082641 1.807652 0.000000 10 H 1.096339 2.112821 2.475229 3.102932 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335206 -0.876919 0.000000 2 1 0 1.900083 0.044867 0.000000 3 1 0 1.962316 -1.757802 0.000000 4 6 0 0.000000 -0.933031 0.000000 5 1 0 -0.512043 -1.903508 0.000000 6 6 0 -0.910408 0.224717 0.000000 7 6 0 -0.531054 1.502429 0.000000 8 1 0 -1.239142 2.322775 0.000000 9 1 0 0.500421 1.831321 0.000000 10 1 0 -1.974103 -0.040822 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802280 5.8184879 4.5456896 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.6269015069 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\New folder\butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002430 Ang= 0.28 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=6.02D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469668716004E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001627638 0.001152933 0.000000000 2 1 0.000106273 0.000396235 0.000000000 3 1 0.000574278 0.000121045 0.000000000 4 6 0.001009281 0.000270689 0.000000000 5 1 0.000487018 -0.001236566 0.000000000 6 6 -0.005150690 0.001959409 0.000000000 7 6 0.002967580 -0.002497270 0.000000000 8 1 -0.001316339 -0.000497851 0.000000000 9 1 0.000130525 0.001256346 0.000000000 10 1 -0.000435564 -0.000924970 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150690 RMS 0.001383022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797227 RMS 0.001095834 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.70D-04 DEPred=-3.74D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 1.4174D+00 1.6800D-01 Trust test= 7.22D-01 RLast= 5.60D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01527 Eigenvalues --- 0.02681 0.02681 0.12292 0.16000 0.16003 Eigenvalues --- 0.16063 0.16145 0.16378 0.21191 0.22377 Eigenvalues --- 0.32979 0.36808 0.37220 0.37231 0.37513 Eigenvalues --- 0.40727 0.59527 0.62933 0.68090 RFO step: Lambda=-4.25737428D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.21359. Iteration 1 RMS(Cart)= 0.00747792 RMS(Int)= 0.00001300 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.00D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04298 -0.00034 -0.00013 -0.00062 -0.00075 2.04223 R2 2.04337 -0.00057 -0.00023 -0.00105 -0.00128 2.04209 R3 2.52540 -0.00271 -0.00175 -0.00111 -0.00286 2.52254 R4 2.07355 -0.00133 -0.00130 -0.00176 -0.00307 2.07049 R5 2.78324 -0.00380 -0.00644 -0.00118 -0.00762 2.77563 R6 2.51870 0.00244 0.00189 0.00237 0.00426 2.52296 R7 2.07178 -0.00102 -0.00490 0.00158 -0.00332 2.06846 R8 2.04785 -0.00133 0.00062 -0.00395 -0.00333 2.04452 R9 2.04589 -0.00122 -0.00358 0.00011 -0.00347 2.04243 A1 1.97313 0.00026 0.00294 -0.00119 0.00176 1.97489 A2 2.16258 -0.00021 -0.00095 -0.00028 -0.00123 2.16135 A3 2.14747 -0.00005 -0.00199 0.00147 -0.00053 2.14694 A4 2.09830 0.00076 0.00090 0.00108 0.00198 2.10028 A5 2.19516 -0.00160 -0.00021 -0.00541 -0.00562 2.18955 A6 1.98973 0.00085 -0.00069 0.00433 0.00364 1.99336 A7 2.18661 -0.00026 -0.00229 0.00129 -0.00100 2.18561 A8 1.99253 0.00012 -0.00085 0.00268 0.00183 1.99436 A9 2.10405 0.00014 0.00314 -0.00397 -0.00083 2.10321 A10 2.14090 0.00084 -0.00403 0.00749 0.00346 2.14436 A11 2.16807 -0.00076 0.00131 -0.00566 -0.00435 2.16372 A12 1.97421 -0.00008 0.00273 -0.00183 0.00090 1.97511 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.003797 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.023839 0.001800 NO RMS Displacement 0.007479 0.001200 NO Predicted change in Energy=-4.226052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.913582 -1.708983 1.259810 2 1 0 -1.542335 -2.723918 1.259810 3 1 0 -2.992666 -1.651275 1.259810 4 6 0 -1.127607 -0.630035 1.259810 5 1 0 -1.566093 0.374050 1.259810 6 6 0 0.341105 -0.645935 1.259810 7 6 0 1.099348 -1.744814 1.259810 8 1 0 2.180762 -1.711893 1.259810 9 1 0 0.704603 -2.750954 1.259810 10 1 0 0.801766 0.346992 1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080702 0.000000 3 H 1.080626 1.803890 0.000000 4 C 1.334873 2.134560 2.126353 0.000000 5 H 2.111818 3.098059 2.477307 1.095654 0.000000 6 C 2.492727 2.804525 3.482059 1.468798 2.162816 7 C 3.013143 2.817292 4.093082 2.490394 3.405020 8 H 4.094345 3.858192 5.173783 3.480764 4.288366 9 H 2.817906 2.247101 3.857342 2.802729 3.862863 10 H 3.405899 3.863327 4.288448 2.162651 2.368014 6 7 8 9 10 6 C 0.000000 7 C 1.335091 0.000000 8 H 2.126171 1.081915 0.000000 9 H 2.136174 1.080806 1.805185 0.000000 10 H 1.094583 2.112868 2.478031 3.099470 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333254 -0.868348 0.000000 2 1 0 1.890088 0.057855 0.000000 3 1 0 1.965877 -1.744442 0.000000 4 6 0 0.000000 -0.934069 0.000000 5 1 0 -0.506170 -1.905794 0.000000 6 6 0 -0.909803 0.219025 0.000000 7 6 0 -0.530622 1.499138 0.000000 8 1 0 -1.235245 2.320142 0.000000 9 1 0 0.500319 1.823642 0.000000 10 1 0 -1.971847 -0.045880 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7227390 5.8576127 4.5667484 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.6905448677 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\New folder\butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001189 Ang= -0.14 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=3.62D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469180548653E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000168234 -0.000358963 0.000000000 2 1 0.000001163 -0.000003718 0.000000000 3 1 0.000105059 -0.000048487 0.000000000 4 6 0.000251039 0.001053535 0.000000000 5 1 0.000137086 -0.000406388 0.000000000 6 6 -0.000784417 -0.000223422 0.000000000 7 6 0.001059790 0.000089926 0.000000000 8 1 -0.000662378 -0.000203675 0.000000000 9 1 -0.000034736 0.000222799 0.000000000 10 1 0.000095629 -0.000121606 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059790 RMS 0.000359580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668269 RMS 0.000208819 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 Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.88D-05 DEPred=-4.23D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.4174D+00 4.4535D-02 Trust test= 1.16D+00 RLast= 1.48D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.11954 0.14911 0.16000 Eigenvalues --- 0.16004 0.16115 0.16163 0.20843 0.21520 Eigenvalues --- 0.32002 0.35117 0.36973 0.37232 0.37389 Eigenvalues --- 0.38844 0.59489 0.64922 0.72434 RFO step: Lambda=-4.72823606D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.17032. Iteration 1 RMS(Cart)= 0.00238735 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.59D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04223 0.00000 -0.00013 0.00011 -0.00002 2.04221 R2 2.04209 -0.00011 -0.00022 -0.00018 -0.00040 2.04169 R3 2.52254 0.00037 -0.00049 0.00136 0.00087 2.52342 R4 2.07049 -0.00043 -0.00052 -0.00093 -0.00145 2.06903 R5 2.77563 -0.00032 -0.00130 0.00012 -0.00118 2.77445 R6 2.52296 0.00012 0.00073 -0.00021 0.00052 2.52348 R7 2.06846 -0.00007 -0.00057 0.00053 -0.00003 2.06843 R8 2.04452 -0.00067 -0.00057 -0.00184 -0.00241 2.04211 R9 2.04243 -0.00019 -0.00059 0.00020 -0.00039 2.04203 A1 1.97489 -0.00003 0.00030 -0.00068 -0.00038 1.97451 A2 2.16135 -0.00003 -0.00021 0.00002 -0.00019 2.16116 A3 2.14694 0.00006 -0.00009 0.00066 0.00057 2.14751 A4 2.10028 0.00016 0.00034 0.00053 0.00087 2.10114 A5 2.18955 -0.00041 -0.00096 -0.00153 -0.00249 2.18706 A6 1.99336 0.00024 0.00062 0.00100 0.00162 1.99498 A7 2.18561 0.00011 -0.00017 0.00088 0.00071 2.18633 A8 1.99436 0.00009 0.00031 0.00065 0.00096 1.99532 A9 2.10321 -0.00020 -0.00014 -0.00154 -0.00168 2.10153 A10 2.14436 0.00033 0.00059 0.00233 0.00292 2.14728 A11 2.16372 -0.00028 -0.00074 -0.00169 -0.00243 2.16129 A12 1.97511 -0.00005 0.00015 -0.00064 -0.00049 1.97462 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000668 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.006453 0.001800 NO RMS Displacement 0.002388 0.001200 NO Predicted change in Energy=-3.445033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912130 -1.709017 1.259810 2 1 0 -1.538920 -2.723221 1.259810 3 1 0 -2.991133 -1.653820 1.259810 4 6 0 -1.127770 -0.628323 1.259810 5 1 0 -1.566831 0.374670 1.259810 6 6 0 0.340307 -0.645304 1.259810 7 6 0 1.098676 -1.744431 1.259810 8 1 0 2.178909 -1.714731 1.259810 9 1 0 0.701539 -2.749405 1.259810 10 1 0 0.802653 0.346820 1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080693 0.000000 3 H 1.080414 1.803480 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112104 3.098017 2.478590 1.094884 0.000000 6 C 2.490975 2.801649 3.480747 1.468175 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405219 8 H 4.091043 3.852182 5.170400 3.480575 4.289075 9 H 2.813126 2.240613 3.851770 2.800957 3.860745 10 H 3.405365 3.861103 4.288983 2.162738 2.369648 6 7 8 9 10 6 C 0.000000 7 C 1.335366 0.000000 8 H 2.127000 1.080640 0.000000 9 H 2.134884 1.080598 1.803655 0.000000 10 H 1.094566 2.112098 2.478724 3.097876 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 0.499615 1.821072 0.000000 10 1 0 -1.971896 -0.046673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000887 5.8655194 4.5704495 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7012495268 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\New folder\butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000508 Ang= -0.06 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=1.54D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469143400152E-01 A.U. after 9 cycles NFock= 8 Conv=0.98D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000003136 0.000061409 0.000000000 2 1 0.000019138 -0.000003665 0.000000000 3 1 0.000027808 0.000009761 0.000000000 4 6 -0.000196579 0.000111372 0.000000000 5 1 0.000023967 -0.000129009 0.000000000 6 6 0.000097004 -0.000148902 0.000000000 7 6 0.000167254 0.000151154 0.000000000 8 1 -0.000132519 -0.000005927 0.000000000 9 1 -0.000030014 -0.000035339 0.000000000 10 1 0.000027077 -0.000010855 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196579 RMS 0.000076658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132632 RMS 0.000049311 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.71D-06 DEPred=-3.45D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-03 DXNew= 1.4174D+00 1.8889D-02 Trust test= 1.08D+00 RLast= 6.30D-03 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01526 Eigenvalues --- 0.02681 0.02681 0.11284 0.14314 0.16001 Eigenvalues --- 0.16005 0.16142 0.16165 0.20253 0.21763 Eigenvalues --- 0.31290 0.34204 0.37232 0.37257 0.37876 Eigenvalues --- 0.41448 0.59623 0.64954 0.70363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.46267279D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08989 -0.08989 Iteration 1 RMS(Cart)= 0.00020848 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 0.00001 0.00000 0.00002 0.00002 2.04223 R2 2.04169 -0.00003 -0.00004 -0.00007 -0.00011 2.04158 R3 2.52342 -0.00008 0.00008 -0.00026 -0.00018 2.52324 R4 2.06903 -0.00013 -0.00013 -0.00032 -0.00045 2.06858 R5 2.77445 0.00013 -0.00011 0.00040 0.00030 2.77475 R6 2.52348 -0.00009 0.00005 -0.00018 -0.00013 2.52335 R7 2.06843 0.00000 0.00000 0.00010 0.00009 2.06852 R8 2.04211 -0.00013 -0.00022 -0.00030 -0.00052 2.04160 R9 2.04203 0.00004 -0.00004 0.00017 0.00013 2.04216 A1 1.97451 0.00002 -0.00003 0.00011 0.00008 1.97459 A2 2.16116 -0.00002 -0.00002 -0.00009 -0.00011 2.16105 A3 2.14751 0.00000 0.00005 -0.00002 0.00003 2.14754 A4 2.10114 -0.00002 0.00008 -0.00015 -0.00007 2.10107 A5 2.18706 -0.00002 -0.00022 -0.00006 -0.00029 2.18677 A6 1.99498 0.00004 0.00015 0.00021 0.00036 1.99534 A7 2.18633 0.00007 0.00006 0.00032 0.00038 2.18671 A8 1.99532 0.00000 0.00009 -0.00004 0.00004 1.99537 A9 2.10153 -0.00006 -0.00015 -0.00027 -0.00043 2.10111 A10 2.14728 0.00001 0.00026 0.00007 0.00034 2.14761 A11 2.16129 -0.00002 -0.00022 -0.00007 -0.00029 2.16100 A12 1.97462 0.00001 -0.00004 0.00000 -0.00004 1.97458 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000133 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.441278D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,10) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0806 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1311 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8254 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0435 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3866 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3092 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3042 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2674 -DE/DX = 0.0001 ! ! A8 A(4,6,10) 114.3236 -DE/DX = 0.0 ! ! A9 A(7,6,10) 120.409 -DE/DX = -0.0001 ! ! A10 A(6,7,8) 123.0298 -DE/DX = 0.0 ! ! A11 A(6,7,9) 123.8328 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.1374 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,9) 0.0 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912130 -1.709017 1.259810 2 1 0 -1.538920 -2.723221 1.259810 3 1 0 -2.991133 -1.653820 1.259810 4 6 0 -1.127770 -0.628323 1.259810 5 1 0 -1.566831 0.374670 1.259810 6 6 0 0.340307 -0.645304 1.259810 7 6 0 1.098676 -1.744431 1.259810 8 1 0 2.178909 -1.714731 1.259810 9 1 0 0.701539 -2.749405 1.259810 10 1 0 0.802653 0.346820 1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080693 0.000000 3 H 1.080414 1.803480 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112104 3.098017 2.478590 1.094884 0.000000 6 C 2.490975 2.801649 3.480747 1.468175 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405219 8 H 4.091043 3.852182 5.170400 3.480575 4.289075 9 H 2.813126 2.240613 3.851770 2.800957 3.860745 10 H 3.405365 3.861103 4.288983 2.162738 2.369648 6 7 8 9 10 6 C 0.000000 7 C 1.335366 0.000000 8 H 2.127000 1.080640 0.000000 9 H 2.134884 1.080598 1.803655 0.000000 10 H 1.094566 2.112098 2.478724 3.097876 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 0.499615 1.821072 0.000000 10 1 0 -1.971896 -0.046673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000887 5.8655194 4.5704495 ********************************************************************** 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 -- -1.03445 -0.94030 -0.80968 -0.67668 -0.62057 Alpha occ. eigenvalues -- -0.55083 -0.52084 -0.45603 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35165 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16140 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21558 0.21589 0.23005 0.23268 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323735 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848487 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113746 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862331 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113739 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323679 0.000000 0.000000 0.000000 8 H 0.000000 0.851738 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.862321 Mulliken charges: 1 1 C -0.323735 2 H 0.151513 3 H 0.148259 4 C -0.113746 5 H 0.137669 6 C -0.113739 7 C -0.323679 8 H 0.148262 9 H 0.151517 10 H 0.137679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023964 4 C 0.023923 6 C 0.023940 7 C -0.023899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= -0.0447 Z= 0.0000 Tot= 0.0728 N-N= 7.070124952682D+01 E-N=-1.145180929087D+02 KE=-1.311495428349D+01 Symmetry A' KE=-1.164027195303D+01 Symmetry A" KE=-1.474682330456D+00 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C4H6|CEJ15|19-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.9121300971,-1.7090166814,1.25981025|H,-1.5389203728 ,-2.7232212486,1.25981025|H,-2.9911328911,-1.6538203865,1.25981025|C,- 1.1277695492,-0.6283231386,1.25981025|H,-1.5668308682,0.3746700441,1.2 5981025|C,0.3403071494,-0.6453043837,1.25981025|C,1.0986763976,-1.7444 310833,1.25981025|H,2.1789085355,-1.7147313515,1.25981025|H,0.70153923 79,-2.7494052717,1.25981025|H,0.8026534978,0.346819771,1.25981025||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=0.0469143|RMSD=9.796e-009|RMSF=7.6 66e-005|Dipole=0.0005152,0.028632,0.|PG=CS [SG(C4H6)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 21:48:30 2018. 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\New folder\butadiene PM6 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9121300971,-1.7090166814,1.25981025 H,0,-1.5389203728,-2.7232212486,1.25981025 H,0,-2.9911328911,-1.6538203865,1.25981025 C,0,-1.1277695492,-0.6283231386,1.25981025 H,0,-1.5668308682,0.3746700441,1.25981025 C,0,0.3403071494,-0.6453043837,1.25981025 C,0,1.0986763976,-1.7444310833,1.25981025 H,0,2.1789085355,-1.7147313515,1.25981025 H,0,0.7015392379,-2.7494052717,1.25981025 H,0,0.8026534978,0.346819771,1.25981025 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4682 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3354 calculate D2E/DX2 analytically ! ! R7 R(6,10) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1311 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8254 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0435 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3866 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.3092 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3042 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.2674 calculate D2E/DX2 analytically ! ! A8 A(4,6,10) 114.3236 calculate D2E/DX2 analytically ! ! A9 A(7,6,10) 120.409 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.0298 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 123.8328 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 113.1374 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(10,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(10,6,7,9) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912130 -1.709017 1.259810 2 1 0 -1.538920 -2.723221 1.259810 3 1 0 -2.991133 -1.653820 1.259810 4 6 0 -1.127770 -0.628323 1.259810 5 1 0 -1.566831 0.374670 1.259810 6 6 0 0.340307 -0.645304 1.259810 7 6 0 1.098676 -1.744431 1.259810 8 1 0 2.178909 -1.714731 1.259810 9 1 0 0.701539 -2.749405 1.259810 10 1 0 0.802653 0.346820 1.259810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080693 0.000000 3 H 1.080414 1.803480 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112104 3.098017 2.478590 1.094884 0.000000 6 C 2.490975 2.801649 3.480747 1.468175 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405219 8 H 4.091043 3.852182 5.170400 3.480575 4.289075 9 H 2.813126 2.240613 3.851770 2.800957 3.860745 10 H 3.405365 3.861103 4.288983 2.162738 2.369648 6 7 8 9 10 6 C 0.000000 7 C 1.335366 0.000000 8 H 2.127000 1.080640 0.000000 9 H 2.134884 1.080598 1.803655 0.000000 10 H 1.094566 2.112098 2.478724 3.097876 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 0.499615 1.821072 0.000000 10 1 0 -1.971896 -0.046673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000887 5.8655194 4.5704495 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7012495268 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\New folder\butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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) = 0.469143400154E-01 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.76D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.57D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.75D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.20D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.28D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 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 -- -1.03445 -0.94030 -0.80968 -0.67668 -0.62057 Alpha occ. eigenvalues -- -0.55083 -0.52084 -0.45603 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35165 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16140 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21558 0.21589 0.23005 0.23268 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323735 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848487 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113746 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862331 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113739 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323679 0.000000 0.000000 0.000000 8 H 0.000000 0.851738 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.862321 Mulliken charges: 1 1 C -0.323735 2 H 0.151513 3 H 0.148259 4 C -0.113746 5 H 0.137669 6 C -0.113739 7 C -0.323679 8 H 0.148262 9 H 0.151517 10 H 0.137679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023964 4 C 0.023923 6 C 0.023940 7 C -0.023899 APT charges: 1 1 C -0.417551 2 H 0.158483 3 H 0.198334 4 C -0.088034 5 H 0.148749 6 C -0.088167 7 C -0.417439 8 H 0.198311 9 H 0.158494 10 H 0.148819 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060734 4 C 0.060715 6 C 0.060652 7 C -0.060634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= -0.0447 Z= 0.0000 Tot= 0.0728 N-N= 7.070124952682D+01 E-N=-1.145180929123D+02 KE=-1.311495428099D+01 Symmetry A' KE=-1.164027195076D+01 Symmetry A" KE=-1.474682330230D+00 Exact polarizability: 44.247 -6.683 47.449 0.000 0.000 6.698 Approx polarizability: 31.805 -0.122 31.863 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -82.1059 -0.7319 -0.0277 -0.0074 -0.0015 5.7129 Low frequencies --- 13.6283 283.5999 479.6279 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5953684 1.6208974 6.0164845 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 -- -82.0993 283.5999 479.6279 Red. masses -- 1.5048 2.5512 1.1351 Frc consts -- 0.0060 0.1209 0.1538 IR Inten -- 0.0000 0.5843 7.8995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 -0.32 0.37 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.13 0.40 0.00 0.00 0.00 0.55 4 6 0.00 0.00 -0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 0.04 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 -0.08 -0.06 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 0.20 -0.14 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.11 0.42 0.04 0.00 0.00 0.00 0.54 9 1 0.00 0.00 -0.46 0.29 -0.40 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.50 -0.09 0.07 0.00 0.00 0.00 0.22 4 5 6 A' A" A' Frequencies -- 559.2947 680.9039 910.7864 Red. masses -- 2.3535 1.3050 1.5073 Frc consts -- 0.4338 0.3565 0.7367 IR Inten -- 0.1806 0.0000 4.4370 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 -0.11 0.00 2 1 0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 0.19 0.00 3 1 -0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 0.25 0.00 4 6 0.07 0.22 0.00 0.00 0.00 0.12 0.04 -0.07 0.00 5 1 0.13 0.16 0.00 0.00 0.00 0.12 -0.06 -0.01 0.00 6 6 -0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 0.06 0.00 7 6 0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 0.09 0.00 8 1 0.33 0.15 0.00 0.00 0.00 0.56 0.36 0.43 0.00 9 1 0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 -0.39 0.00 10 1 -0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 -0.06 0.00 7 8 9 A" A" A" Frequencies -- 937.8378 985.7144 1042.1044 Red. masses -- 1.1596 1.4432 1.3556 Frc consts -- 0.6009 0.8262 0.8674 IR Inten -- 40.6848 0.0009 0.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.51 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 8 1 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 0.47 9 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.50 10 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 10 11 12 A' A" A' Frequencies -- 1044.0025 1049.0421 1133.1297 Red. masses -- 1.5816 1.3260 1.7285 Frc consts -- 1.0157 0.8597 1.3076 IR Inten -- 28.3899 157.3160 0.2377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.00 0.00 0.00 0.12 0.07 0.03 0.00 2 1 0.36 -0.18 0.00 0.00 0.00 -0.50 0.31 -0.15 0.00 3 1 -0.45 -0.23 0.00 0.00 0.00 -0.47 0.02 -0.04 0.00 4 6 -0.01 -0.10 0.00 0.00 0.00 -0.03 0.01 -0.17 0.00 5 1 0.15 -0.18 0.00 0.00 0.00 -0.05 0.45 -0.37 0.00 6 6 0.11 -0.01 0.00 0.00 0.00 -0.03 -0.16 0.05 0.00 7 6 -0.10 0.07 0.00 0.00 0.00 0.12 0.04 0.06 0.00 8 1 0.33 0.38 0.00 0.00 0.00 -0.48 -0.04 0.03 0.00 9 1 0.09 -0.40 0.00 0.00 0.00 -0.51 -0.07 0.34 0.00 10 1 0.14 -0.19 0.00 0.00 0.00 -0.05 -0.26 0.53 0.00 13 14 15 A' A' A' Frequencies -- 1268.6993 1299.6192 1330.9846 Red. masses -- 1.1185 1.2636 1.1005 Frc consts -- 1.0607 1.2575 1.1486 IR Inten -- 0.5124 0.0143 10.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 -0.02 -0.05 0.00 -0.05 -0.01 0.00 2 1 0.24 -0.09 0.00 -0.32 0.14 0.00 0.38 -0.27 0.00 3 1 0.08 0.06 0.00 -0.09 -0.07 0.00 0.38 0.30 0.00 4 6 0.01 -0.04 0.00 -0.01 0.09 0.00 -0.04 0.01 0.00 5 1 -0.58 0.28 0.00 0.56 -0.23 0.00 0.17 -0.11 0.00 6 6 0.04 -0.02 0.00 0.09 -0.04 0.00 0.00 0.04 0.00 7 6 -0.05 -0.03 0.00 -0.05 -0.01 0.00 0.02 0.04 0.00 8 1 -0.08 -0.07 0.00 -0.09 -0.07 0.00 -0.38 -0.30 0.00 9 1 0.03 -0.26 0.00 0.07 -0.34 0.00 0.17 -0.43 0.00 10 1 -0.14 0.64 0.00 -0.09 0.59 0.00 0.06 -0.19 0.00 16 17 18 A' A' A' Frequencies -- 1351.7706 1774.5383 1778.0115 Red. masses -- 1.2924 9.0333 8.1727 Frc consts -- 1.3914 16.7598 15.2224 IR Inten -- 31.9721 0.2038 0.1415 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.37 -0.01 0.00 0.39 0.02 0.00 2 1 -0.34 0.26 0.00 -0.07 -0.20 0.00 0.07 0.21 0.00 3 1 -0.41 -0.34 0.00 -0.12 0.14 0.00 0.09 -0.19 0.00 4 6 0.05 -0.07 0.00 0.45 -0.10 0.00 -0.44 -0.02 0.00 5 1 -0.13 0.04 0.00 0.20 0.10 0.00 0.13 -0.26 0.00 6 6 -0.06 0.07 0.00 0.02 0.48 0.00 0.12 0.40 0.00 7 6 0.04 0.06 0.00 -0.10 -0.38 0.00 -0.10 -0.35 0.00 8 1 -0.43 -0.32 0.00 0.12 -0.16 0.00 0.16 -0.12 0.00 9 1 0.17 -0.39 0.00 -0.22 -0.02 0.00 -0.21 -0.02 0.00 10 1 0.01 -0.14 0.00 0.16 0.16 0.00 0.21 -0.20 0.00 19 20 21 A' A' A' Frequencies -- 2719.5342 2722.1751 2744.4353 Red. masses -- 1.0797 1.0848 1.0821 Frc consts -- 4.7047 4.7360 4.8022 IR Inten -- 31.9195 1.1103 49.4304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 1 -0.25 -0.37 0.00 0.25 0.37 0.00 0.15 0.21 0.00 3 1 0.25 -0.30 0.00 -0.27 0.32 0.00 -0.20 0.24 0.00 4 6 -0.01 -0.02 0.00 0.02 0.01 0.00 -0.02 -0.04 0.00 5 1 0.19 0.36 0.00 -0.14 -0.28 0.00 0.29 0.53 0.00 6 6 0.03 0.01 0.00 0.02 0.01 0.00 0.04 0.01 0.00 7 6 -0.05 0.01 0.00 -0.05 0.01 0.00 0.03 -0.01 0.00 8 1 0.23 -0.31 0.00 0.27 -0.36 0.00 -0.18 0.23 0.00 9 1 0.40 0.15 0.00 0.44 0.17 0.00 -0.22 -0.09 0.00 10 1 -0.37 -0.09 0.00 -0.31 -0.08 0.00 -0.55 -0.14 0.00 22 23 24 A' A' A' Frequencies -- 2753.9393 2782.5396 2789.1095 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8483 4.8137 4.8325 IR Inten -- 133.5135 140.5420 74.8175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 1 0.12 0.17 0.00 0.25 0.41 0.00 -0.26 -0.43 0.00 3 1 -0.14 0.17 0.00 0.29 -0.40 0.00 -0.30 0.42 0.00 4 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.29 0.54 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.01 0.00 0.01 0.05 0.00 0.01 0.04 0.00 8 1 0.14 -0.19 0.00 0.33 -0.39 0.00 0.32 -0.37 0.00 9 1 0.19 0.08 0.00 -0.48 -0.15 0.00 -0.46 -0.15 0.00 10 1 0.64 0.16 0.00 -0.05 -0.01 0.00 -0.02 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 -- 87.18519 307.68651 394.87170 X -0.61951 0.78499 0.00000 Y 0.78499 0.61951 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99345 0.28150 0.21935 Rotational constants (GHZ): 20.70009 5.86552 4.57045 1 imaginary frequencies ignored. Zero-point vibrational energy 205885.7 (Joules/Mol) 49.20786 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 408.04 690.08 804.70 979.67 1310.42 (Kelvin) 1349.34 1418.22 1499.35 1502.08 1509.34 1630.32 1825.37 1869.86 1914.99 1944.89 2553.16 2558.16 3912.80 3916.60 3948.63 3962.30 4003.45 4012.90 Zero-point correction= 0.078418 (Hartree/Particle) Thermal correction to Energy= 0.082534 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052314 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.149 65.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.187 3.831 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.865658D-24 -24.062653 -55.406307 Total V=0 0.101605D+13 12.006917 27.646947 Vib (Bot) 0.150447D-35 -35.822615 -82.484620 Vib (Bot) 1 0.676639D+00 -0.169643 -0.390617 Vib (Bot) 2 0.348812D+00 -0.457409 -1.053222 Vib (Bot) 3 0.278081D+00 -0.555829 -1.279843 Vib (V=0) 0.176585D+01 0.246955 0.568634 Vib (V=0) 1 0.134133D+01 0.127537 0.293664 Vib (V=0) 2 0.110965D+01 0.045185 0.104042 Vib (V=0) 3 0.107213D+01 0.030246 0.069644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368426D+05 4.566350 10.514409 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003136 0.000061411 0.000000000 2 1 0.000019138 -0.000003665 0.000000000 3 1 0.000027808 0.000009760 0.000000000 4 6 -0.000196581 0.000111371 0.000000000 5 1 0.000023967 -0.000129008 0.000000000 6 6 0.000097005 -0.000148903 0.000000000 7 6 0.000167254 0.000151156 0.000000000 8 1 -0.000132519 -0.000005927 0.000000000 9 1 -0.000030014 -0.000035339 0.000000000 10 1 0.000027077 -0.000010854 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196581 RMS 0.000076658 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132632 RMS 0.000049311 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04662 0.04663 0.08555 0.08611 0.10520 Eigenvalues --- 0.10523 0.11166 0.11551 0.13748 0.16959 Eigenvalues --- 0.26845 0.26924 0.27681 0.27887 0.28073 Eigenvalues --- 0.28145 0.43072 0.77046 0.78341 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D1 1 -0.51728 -0.49952 -0.49947 -0.48170 -0.02241 D12 D3 D11 D9 D4 1 -0.02237 -0.01129 -0.01125 0.00758 0.00748 Angle between quadratic step and forces= 29.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018884 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.29D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 0.00001 0.00000 0.00006 0.00006 2.04228 R2 2.04169 -0.00003 0.00000 -0.00010 -0.00010 2.04158 R3 2.52342 -0.00008 0.00000 -0.00007 -0.00007 2.52334 R4 2.06903 -0.00013 0.00000 -0.00054 -0.00054 2.06849 R5 2.77445 0.00013 0.00000 0.00031 0.00031 2.77476 R6 2.52348 -0.00009 0.00000 -0.00013 -0.00013 2.52334 R7 2.06843 0.00000 0.00000 0.00007 0.00007 2.06849 R8 2.04211 -0.00013 0.00000 -0.00053 -0.00053 2.04158 R9 2.04203 0.00004 0.00000 0.00024 0.00024 2.04228 A1 1.97451 0.00002 0.00000 0.00017 0.00017 1.97469 A2 2.16116 -0.00002 0.00000 -0.00017 -0.00017 2.16099 A3 2.14751 0.00000 0.00000 -0.00001 -0.00001 2.14751 A4 2.10114 -0.00002 0.00000 0.00001 0.00001 2.10116 A5 2.18706 -0.00002 0.00000 -0.00030 -0.00030 2.18676 A6 1.99498 0.00004 0.00000 0.00029 0.00029 1.99527 A7 2.18633 0.00007 0.00000 0.00043 0.00043 2.18676 A8 1.99532 0.00000 0.00000 -0.00005 -0.00005 1.99527 A9 2.10153 -0.00006 0.00000 -0.00038 -0.00038 2.10116 A10 2.14728 0.00001 0.00000 0.00023 0.00023 2.14751 A11 2.16129 -0.00002 0.00000 -0.00030 -0.00030 2.16099 A12 1.97462 0.00001 0.00000 0.00007 0.00007 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000133 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.491471D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,10) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0806 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1311 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8254 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0435 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3866 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3092 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3042 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2674 -DE/DX = 0.0001 ! ! A8 A(4,6,10) 114.3236 -DE/DX = 0.0 ! ! A9 A(7,6,10) 120.409 -DE/DX = -0.0001 ! ! A10 A(6,7,8) 123.0298 -DE/DX = 0.0 ! ! A11 A(6,7,9) 123.8328 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.1374 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,9) 0.0 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C4H6|CEJ15|19-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.9121300971,-1.7090166814,1.25981025|H,-1.53892 03728,-2.7232212486,1.25981025|H,-2.9911328911,-1.6538203865,1.2598102 5|C,-1.1277695492,-0.6283231386,1.25981025|H,-1.5668308682,0.374670044 1,1.25981025|C,0.3403071494,-0.6453043837,1.25981025|C,1.0986763976,-1 .7444310833,1.25981025|H,2.1789085355,-1.7147313515,1.25981025|H,0.701 5392379,-2.7494052717,1.25981025|H,0.8026534978,0.346819771,1.25981025 ||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469143|RMSD=8.565e-010|RMS F=7.666e-005|ZeroPoint=0.0784177|Thermal=0.0825336|Dipole=0.0005152,0. 028632,0.|DipoleDeriv=-0.4991173,0.0115149,0.,-0.0568235,-0.3515963,0. ,0.,0.,-0.4019404,0.0668783,-0.0337877,0.,0.0844432,0.2156675,0.,0.,0. ,0.1929043,0.3076705,0.0382783,0.,-0.0310812,0.1141179,0.,0.,0.,0.1732 14,0.0451307,-0.0512775,0.,-0.0794886,-0.1887015,0.,0.,0.,-0.1205298,0 .0768748,-0.0780157,0.,-0.0203863,0.2130263,0.,0.,0.,0.1563446,0.04796 49,0.045713,0.,0.0738985,-0.1918298,0.,0.,0.,-0.1206359,-0.4978265,-0. 0081065,0.,0.0601643,-0.3526664,0.,0.,0.,-0.4018236,0.3073496,-0.04288 39,0.,0.0265076,0.1143736,0.,0.,0.,0.1732089,0.0657598,0.0373842,0.,-0 .0808638,0.2168308,0.,0.,0.,0.1928913,0.079316,0.0811836,0.,0.0236271, 0.2107681,0.,0.,0.,0.1563737|Polar=52.7188589,-0.1643974,38.9776448,0. ,0.,6.6977689|HyperPolar=-0.0563399,-1.7433607,0.1924272,13.2391779,0. ,0.,0.,-0.0050103,-0.4427747,0.|PG=CS [SG(C4H6)]|NImag=1||0.57692048,0 .20906080,0.70793679,0.,0.,0.12950734,-0.05895882,0.06382905,0.,0.0673 2616,0.06190577,-0.20107078,0.,-0.06636168,0.25008887,0.,0.,-0.0433237 8,0.,0.,0.02230668,-0.22469971,0.01069920,0.,-0.01377710,0.00815001,0. ,0.27209165,0.01386975,-0.03551602,0.,0.02136439,-0.00462044,0.,-0.003 44265,0.04545222,0.,0.,-0.04147531,0.,0.,0.00863198,0.,0.,0.02213422,- 0.24558635,-0.24344718,0.,0.00730129,-0.00103431,0.,-0.03309135,-0.029 50371,0.,0.67074435,-0.25527855,-0.42653051,0.,-0.01703053,-0.04188207 ,0.,-0.01294937,-0.00328554,0.,0.19848513,0.72663418,0.,0.,-0.05751710 ,0.,0.,0.00691599,0.,0.,0.00609612,0.,0.,0.13819229,0.00641214,-0.0148 9629,0.,-0.00104104,-0.00124552,0.,0.00050696,-0.00098080,0.,-0.062645 67,0.06742813,0.,0.08961594,-0.00065952,-0.04465529,0.,-0.00132887,-0. 00212815,0.,-0.00078962,-0.00010451,0.,0.06713530,-0.18622657,0.,-0.07 706797,0.23718861,0.,0.,0.00658404,0.,0.,0.00925381,0.,0.,-0.00367415, 0.,0.,-0.04384517,0.,0.,0.02318550,-0.04717226,-0.02927288,0.,0.000208 20,-0.00089103,0.,-0.00106389,-0.00107940,0.,-0.26046547,0.01575730,0. ,-0.02870217,0.01337352,0.,0.66118141,-0.02636931,0.00262912,0.,-0.000 45296,-0.00039363,0.,-0.00151913,-0.00205300,0.,-0.01121468,-0.0632899 3,0.,0.02643438,-0.00509215,0.,-0.19666011,0.73619473,0.,0.,0.00521401 ,0.,0.,-0.00454854,0.,0.,0.00933481,0.,0.,-0.06772089,0.,0.,0.00787159 ,0.,0.,0.13816412,-0.00332753,0.00288004,0.,-0.00107879,-0.00010952,0. ,0.00049199,0.00022578,0.,-0.04586715,0.02751861,0.,-0.00303385,-0.000 37097,0.,-0.23375534,0.25063419,0.,0.56688248,-0.00286853,-0.00271615, 0.,-0.00037789,-0.00045444,0.,-0.00027991,0.00013320,0.,0.03044130,0.0 0129256,0.,-0.00040491,0.00027734,0.,0.23878233,-0.43826810,0.,-0.2056 1533,0.71786633,0.,0.,0.00081114,0.,0.,-0.00003648,0.,0.,-0.00034593,0 .,0.,0.00522521,0.,0.,0.00058145,0.,0.,-0.05752883,0.,0.,0.12953594,0. 00049295,0.00027175,0.,0.00015024,-0.00030170,0.,-0.00028224,0.0000680 9,0.,-0.00100440,0.00149479,0.,-0.00031843,0.00011257,0.,-0.03206256,0 .01362847,0.,-0.22504926,-0.00621489,0.,0.27199397,-0.00023432,0.00013 207,0.,0.00013489,-0.00006147,0.,-0.00006108,0.00001249,0.,0.00105610, -0.00211352,0.,0.00039004,0.00003545,0.,0.03017721,-0.00430593,0.,-0.0 0937825,-0.03508399,0.,-0.00192302,0.04545173,0.,0.,-0.00034540,0.,0., 0.00040613,0.,0.,-0.00065694,0.,0.,0.00933282,0.,0.,-0.00045164,0.,0., 0.00609906,0.,0.,-0.04151886,0.,0.,0.02217650,-0.00106761,0.00039243,0 .,-0.00021713,-0.00023476,0.,0.00015391,-0.00014003,0.,0.00023822,0.00 044228,0.,0.00008473,0.00002635,0.,0.00770162,0.01585372,0.,-0.0620168 4,-0.06715344,0.,-0.01446847,-0.02112604,0.,0.07057308,0.00012460,-0.0 0046679,0.,0.00025379,0.00060430,0.,0.00029663,-0.00006536,0.,0.000879 22,-0.00042839,0.,-0.00012672,-0.00007963,0.,-0.00014483,-0.04228008,0 .,-0.06522875,-0.19805393,0.,-0.00791036,-0.00392067,0.,0.07063772,0.2 4687940,0.,0.,-0.00003688,0.,0.,0.00018730,0.,0.,0.00040613,0.,0.,-0.0 0454878,0.,0.,0.00020731,0.,0.,0.00691259,0.,0.,-0.04330532,0.,0.,0.00 862916,0.,0.,0.02229411,-0.00301337,0.00048330,0.,0.00008707,0.0001227 1,0.,-0.00033015,-0.00038162,0.,-0.02962371,-0.02586767,0.,-0.00087849 ,-0.00043072,0.,-0.06586955,-0.07033481,0.,0.00675423,0.01369106,0.,0. 00054830,0.00096465,0.,-0.00098140,0.00121878,0.,0.09330702,0.00044960 ,0.00025709,0.,-0.00003031,-0.00008215,0.,-0.00010414,0.00004726,0.,-0 .01279712,-0.00417014,0.,0.00046954,0.00078483,0.,-0.07004199,-0.18314 070,0.,-0.00055591,-0.04499324,0.,0.00077433,-0.00014602,0.,0.00130169 ,-0.00218874,0.,0.08053431,0.23363177,0.,0.,0.00058221,0.,0.,0.0002069 4,0.,0.,-0.00045130,0.,0.,0.00786962,0.,0.,0.00028721,0.,0.,-0.0437978 3,0.,0.,0.00658196,0.,0.,-0.00367118,0.,0.,0.00925442,0.,0.,0.02313790 ||0.00000314,-0.00006141,0.,-0.00001914,0.00000366,0.,-0.00002781,-0.0 0000976,0.,0.00019658,-0.00011137,0.,-0.00002397,0.00012901,0.,-0.0000 9700,0.00014890,0.,-0.00016725,-0.00015116,0.,0.00013252,0.00000593,0. ,0.00003001,0.00003534,0.,-0.00002708,0.00001085,0.|||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 21:48:56 2018.