Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1336. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.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 -4.26014 0.86147 -0.58749 H -3.72698 0.05806 -1.05134 H -5.33014 0.86147 -0.58749 C -3.58487 1.87903 0. H -4.11803 2.68245 0.46385 C -2.04487 1.87903 0. H -1.51171 1.07562 0.46385 C -1.36263 2.8931 -0.58547 H -1.89027 3.69925 -1.0509 H -0.29264 2.8876 -0.58229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 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(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 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) -60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 120.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 120.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -60.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.260143 0.861474 -0.587489 2 1 0 -3.726980 0.058058 -1.051341 3 1 0 -5.330143 0.861474 -0.587489 4 6 0 -3.584869 1.879035 0.000000 5 1 0 -4.118033 2.682451 0.463852 6 6 0 -2.044869 1.879035 0.000000 7 1 0 -1.511705 1.075619 0.463852 8 6 0 -1.362626 2.893102 -0.585472 9 1 0 -1.890268 3.699247 -1.050900 10 1 0 -0.292644 2.887597 -0.582294 --------------------------------------------------------------------- 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 H 2.950439 2.870310 3.966314 2.271265 3.061838 8 C 3.538803 3.720844 4.457433 2.511867 2.955964 9 H 3.726126 4.078206 4.483352 2.699859 2.879460 10 H 4.454913 4.474478 5.429695 3.492135 3.971159 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761790 -0.157875 -0.273372 2 1 0 -1.702004 -1.122476 -0.732577 3 1 0 -2.688394 0.377194 -0.275639 4 6 0 -0.667955 0.388473 0.311092 5 1 0 -0.727741 1.353074 0.770297 6 6 0 0.665663 -0.381626 0.314355 7 1 0 0.725774 -1.341733 0.782844 8 6 0 1.763373 0.152528 -0.274098 9 1 0 1.709407 1.112229 -0.744163 10 1 0 2.687210 -0.387284 -0.268628 --------------------------------------------------------------------- Rotational constants (GHZ): 29.3612281 4.4594210 4.3073278 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8166522298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.540761254625E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0041 ********************************************************************** 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 -- -1.01915 -0.94959 -0.77014 -0.71157 -0.59632 Alpha occ. eigenvalues -- -0.56816 -0.51263 -0.49272 -0.43883 -0.39906 Alpha occ. eigenvalues -- -0.36495 Alpha virt. eigenvalues -- 0.02264 0.04977 0.14596 0.19779 0.20788 Alpha virt. eigenvalues -- 0.21134 0.21810 0.23402 0.23562 0.23866 Alpha virt. eigenvalues -- 0.24186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.342415 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845379 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848629 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.105199 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857852 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.105745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858110 0.000000 0.000000 0.000000 8 C 0.000000 4.342603 0.000000 0.000000 9 H 0.000000 0.000000 0.845473 0.000000 10 H 0.000000 0.000000 0.000000 0.848595 Mulliken charges: 1 1 C -0.342415 2 H 0.154621 3 H 0.151371 4 C -0.105199 5 H 0.142148 6 C -0.105745 7 H 0.141890 8 C -0.342603 9 H 0.154527 10 H 0.151405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036423 4 C 0.036949 6 C 0.036145 8 C -0.036671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= -0.0006 Z= 0.1155 Tot= 0.1155 N-N= 6.981665222978D+01 E-N=-1.128110727198D+02 KE=-1.306781015491D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021168919 0.028489774 0.017333421 2 1 -0.003897455 -0.006310942 -0.003718674 3 1 -0.004094569 -0.005582745 -0.003673206 4 6 0.029920813 -0.033147593 -0.014522027 5 1 0.004259016 0.008595475 0.004421322 6 6 -0.029089565 0.033135497 -0.014191820 7 1 -0.004437553 -0.008917651 0.004607361 8 6 -0.021879379 -0.028103571 0.017110784 9 1 0.003935410 0.006295015 -0.003704584 10 1 0.004114363 0.005546741 -0.003662577 ------------------------------------------------------------------- Cartesian Forces: Max 0.033147593 RMS 0.016293400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047356725 RMS 0.011110351 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.32853811D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05612543 RMS(Int)= 0.00087382 Iteration 2 RMS(Cart)= 0.00085329 RMS(Int)= 0.00007447 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00007447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00441 0.00000 0.01143 0.01143 2.03344 R2 2.02201 0.00409 0.00000 0.01062 0.01062 2.03263 R3 2.56096 -0.02334 0.00000 -0.04223 -0.04223 2.51872 R4 2.02201 0.00625 0.00000 0.01621 0.01621 2.03821 R5 2.91018 -0.04736 0.00000 -0.15866 -0.15866 2.75152 R6 2.02201 0.00648 0.00000 0.01681 0.01681 2.03882 R7 2.56096 -0.02334 0.00000 -0.04224 -0.04224 2.51872 R8 2.02201 0.00441 0.00000 0.01145 0.01145 2.03345 R9 2.02201 0.00407 0.00000 0.01057 0.01057 2.03257 A1 2.09241 -0.00923 0.00000 -0.05329 -0.05330 2.03911 A2 2.09836 0.00498 0.00000 0.02873 0.02872 2.12707 A3 2.09241 0.00426 0.00000 0.02456 0.02454 2.11696 A4 2.09836 0.00701 0.00000 0.04283 0.04282 2.14118 A5 2.09241 0.00316 0.00000 0.01356 0.01356 2.10597 A6 2.09241 -0.01018 0.00000 -0.05639 -0.05640 2.03602 A7 2.09241 -0.01011 0.00000 -0.05662 -0.05663 2.03579 A8 2.09836 0.00234 0.00000 0.01005 0.01004 2.10840 A9 2.09241 0.00777 0.00000 0.04657 0.04656 2.13898 A10 2.09836 0.00498 0.00000 0.02875 0.02874 2.12709 A11 2.09241 0.00424 0.00000 0.02448 0.02446 2.11688 A12 2.09241 -0.00922 0.00000 -0.05323 -0.05324 2.03917 D1 3.14159 -0.00016 0.00000 -0.00507 -0.00517 3.13643 D2 0.00000 0.00005 0.00000 0.00224 0.00234 0.00234 D3 0.00000 0.00024 0.00000 0.00487 0.00477 0.00477 D4 -3.14159 0.00044 0.00000 0.01217 0.01227 -3.12932 D5 -1.04720 0.00035 0.00000 0.02247 0.02246 -1.02474 D6 2.09440 0.00014 0.00000 0.01497 0.01518 2.10958 D7 2.09440 0.00056 0.00000 0.02974 0.02952 2.12392 D8 -1.04720 0.00035 0.00000 0.02224 0.02225 -1.02495 D9 0.00000 0.00005 0.00000 0.00243 0.00253 0.00253 D10 3.14159 0.00045 0.00000 0.01246 0.01257 -3.12902 D11 3.14159 -0.00016 0.00000 -0.00507 -0.00518 3.13641 D12 0.00000 0.00024 0.00000 0.00496 0.00485 0.00485 Item Value Threshold Converged? Maximum Force 0.047357 0.000450 NO RMS Force 0.011110 0.000300 NO Maximum Displacement 0.165608 0.001800 NO RMS Displacement 0.056510 0.001200 NO Predicted change in Energy=-6.984693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.215405 0.873343 -0.576037 2 1 0 -3.714229 0.044402 -1.044613 3 1 0 -5.290845 0.862710 -0.592531 4 6 0 -3.541567 1.874446 -0.010150 5 1 0 -4.030397 2.713721 0.458879 6 6 0 -2.085550 1.882407 -0.009018 7 1 0 -1.597527 1.042997 0.461344 8 6 0 -1.408041 2.881711 -0.573693 9 1 0 -1.906154 3.711505 -1.044038 10 1 0 -0.332567 2.889851 -0.587423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076050 0.000000 3 H 1.075619 1.832955 0.000000 4 C 1.332852 2.109263 2.103034 0.000000 5 H 2.119498 3.079889 2.473951 1.078575 0.000000 6 C 2.424047 2.665205 3.413823 1.456039 2.166204 7 H 2.821033 2.783079 3.844965 2.166312 2.951302 8 C 3.451788 3.686543 4.376402 2.425716 2.823327 9 H 3.688743 4.088616 4.446979 2.668012 2.786887 10 H 4.375256 4.443112 5.356664 3.414963 3.847040 6 7 8 9 10 6 C 0.000000 7 H 1.078896 0.000000 8 C 1.332849 2.118509 0.000000 9 H 2.109277 3.079344 1.076057 0.000000 10 H 2.102961 2.472026 1.075592 1.832972 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720205 -0.137149 -0.262703 2 1 0 -1.718806 -1.106408 -0.730057 3 1 0 -2.646986 0.408524 -0.279291 4 6 0 -0.626141 0.373546 0.301839 5 1 0 -0.611632 1.345288 0.769633 6 6 0 0.625276 -0.370770 0.303109 7 1 0 0.610608 -1.341026 0.774705 8 6 0 1.720833 0.135062 -0.262908 9 1 0 1.721896 1.102286 -0.734475 10 1 0 2.646337 -0.412802 -0.276540 --------------------------------------------------------------------- Rotational constants (GHZ): 30.6459730 4.6983195 4.5332954 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5605684034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001883 -0.000092 0.006918 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.479572948254E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002132701 0.003481313 0.002327447 2 1 -0.002725173 -0.003701318 -0.001994256 3 1 -0.002512610 -0.003932956 -0.002274915 4 6 -0.007809947 -0.007995233 -0.001031197 5 1 -0.002895021 0.005595311 0.002894226 6 6 0.008159738 0.007921143 -0.000858878 7 1 0.002762935 -0.005575409 0.002898131 8 6 0.001881740 -0.003412002 0.002291391 9 1 0.002736201 0.003688694 -0.001984143 10 1 0.002534837 0.003930457 -0.002267806 ------------------------------------------------------------------- Cartesian Forces: Max 0.008159738 RMS 0.004073713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018111065 RMS 0.004944740 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= -6.12D-03 DEPred=-6.98D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8078D-01 Trust test= 8.76D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01531 0.01533 0.02681 0.02681 Eigenvalues --- 0.02682 0.02683 0.12979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16239 0.21370 0.22001 Eigenvalues --- 0.34686 0.37181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39976 0.53930 0.62247 RFO step: Lambda=-2.32022272D-03 EMin= 2.36686031D-03 Quartic linear search produced a step of -0.10818. Iteration 1 RMS(Cart)= 0.07039880 RMS(Int)= 0.00147660 Iteration 2 RMS(Cart)= 0.00190303 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 0.00245 -0.00124 0.00899 0.00776 2.04120 R2 2.03263 0.00259 -0.00115 0.00909 0.00794 2.04057 R3 2.51872 0.00767 0.00457 0.00104 0.00561 2.52433 R4 2.03821 0.00692 -0.00175 0.02093 0.01918 2.05739 R5 2.75152 0.01811 0.01716 0.01112 0.02829 2.77980 R6 2.03882 0.00685 -0.00182 0.02093 0.01911 2.05793 R7 2.51872 0.00762 0.00457 0.00096 0.00553 2.52424 R8 2.03345 0.00245 -0.00124 0.00898 0.00775 2.04120 R9 2.03257 0.00259 -0.00114 0.00909 0.00795 2.04052 A1 2.03911 -0.00601 0.00577 -0.04880 -0.04304 1.99608 A2 2.12707 0.00287 -0.00311 0.02429 0.02118 2.14826 A3 2.11696 0.00314 -0.00266 0.02450 0.02185 2.13881 A4 2.14118 -0.00312 -0.00463 0.00076 -0.00388 2.13730 A5 2.10597 0.00681 -0.00147 0.03113 0.02966 2.13563 A6 2.03602 -0.00368 0.00610 -0.03188 -0.02578 2.01024 A7 2.03579 -0.00362 0.00613 -0.03186 -0.02573 2.01005 A8 2.10840 0.00647 -0.00109 0.02874 0.02766 2.13606 A9 2.13898 -0.00285 -0.00504 0.00312 -0.00191 2.13706 A10 2.12709 0.00286 -0.00311 0.02425 0.02114 2.14823 A11 2.11688 0.00315 -0.00265 0.02452 0.02187 2.13875 A12 2.03917 -0.00601 0.00576 -0.04877 -0.04301 1.99616 D1 3.13643 0.00015 0.00056 0.00262 0.00319 3.13962 D2 0.00234 0.00005 -0.00025 0.00206 0.00179 0.00413 D3 0.00477 0.00007 -0.00052 0.00468 0.00418 0.00894 D4 -3.12932 -0.00003 -0.00133 0.00412 0.00278 -3.12655 D5 -1.02474 0.00033 -0.00243 0.09676 0.09433 -0.93041 D6 2.10958 0.00043 -0.00164 0.09763 0.09596 2.20553 D7 2.12392 0.00024 -0.00319 0.09611 0.09295 2.21687 D8 -1.02495 0.00034 -0.00241 0.09699 0.09458 -0.93037 D9 0.00253 0.00005 -0.00027 0.00204 0.00175 0.00428 D10 -3.12902 -0.00004 -0.00136 0.00396 0.00259 -3.12644 D11 3.13641 0.00015 0.00056 0.00282 0.00340 3.13981 D12 0.00485 0.00007 -0.00053 0.00475 0.00424 0.00910 Item Value Threshold Converged? Maximum Force 0.018111 0.000450 NO RMS Force 0.004945 0.000300 NO Maximum Displacement 0.133899 0.001800 NO RMS Displacement 0.070099 0.001200 NO Predicted change in Energy=-1.235471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.243496 0.843660 -0.553799 2 1 0 -3.777726 -0.026455 -0.992767 3 1 0 -5.323074 0.826407 -0.568849 4 6 0 -3.548133 1.864153 -0.044412 5 1 0 -4.028337 2.737318 0.394120 6 6 0 -2.077386 1.891831 -0.042700 7 1 0 -1.598268 1.018766 0.397916 8 6 0 -1.380369 2.911576 -0.551204 9 1 0 -1.844720 3.781532 -0.991989 10 1 0 -0.300771 2.928305 -0.563595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080155 0.000000 3 H 1.079821 1.815263 0.000000 4 C 1.335819 2.127555 2.121878 0.000000 5 H 2.128564 3.102370 2.501046 1.088725 0.000000 6 C 2.460065 2.733789 3.456364 1.471009 2.170685 7 H 2.816674 2.788641 3.853027 2.170785 2.976352 8 C 3.531824 3.817633 4.460175 2.460312 2.817045 9 H 3.818014 4.270512 4.583749 2.734202 2.789241 10 H 4.459924 4.583012 5.444403 3.456491 3.853368 6 7 8 9 10 6 C 0.000000 7 H 1.089008 0.000000 8 C 1.335773 2.128624 0.000000 9 H 2.127499 3.102491 1.080156 0.000000 10 H 2.121784 2.500868 1.079798 1.815295 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761305 -0.126959 -0.236565 2 1 0 -1.822952 -1.111650 -0.676243 3 1 0 -2.688697 0.426000 -0.250450 4 6 0 -0.632852 0.375090 0.272311 5 1 0 -0.581879 1.369965 0.711569 6 6 0 0.632746 -0.374661 0.272435 7 1 0 0.581601 -1.369558 0.712325 8 6 0 1.761401 0.126666 -0.236582 9 1 0 1.823472 1.111155 -0.676657 10 1 0 2.688513 -0.426727 -0.250139 --------------------------------------------------------------------- Rotational constants (GHZ): 32.4229535 4.5443359 4.3411246 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1819209522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001071 -0.000062 0.004316 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464702978521E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001528135 0.004428052 0.002449732 2 1 -0.001117877 -0.000530608 -0.000297538 3 1 -0.000064312 -0.001289109 -0.000443214 4 6 -0.001309505 -0.004797247 -0.002037249 5 1 -0.001400774 0.001255644 0.000317638 6 6 0.001374521 0.004653227 -0.001945477 7 1 0.001340321 -0.001157468 0.000267679 8 6 -0.001551887 -0.004390095 0.002435264 9 1 0.001122545 0.000530787 -0.000301025 10 1 0.000078834 0.001296817 -0.000445809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797247 RMS 0.002046217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824394 RMS 0.001195847 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= -1.49D-03 DEPred=-1.24D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 8.4853D-01 6.4451D-01 Trust test= 1.20D+00 RLast= 2.15D-01 DXMaxT set to 6.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.01545 0.01545 0.02681 0.02682 Eigenvalues --- 0.02682 0.02690 0.10260 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16538 0.20765 0.22001 Eigenvalues --- 0.34835 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37308 0.37436 0.53930 0.68274 RFO step: Lambda=-3.77838840D-04 EMin= 2.17710520D-03 Quartic linear search produced a step of 0.30649. Iteration 1 RMS(Cart)= 0.09940016 RMS(Int)= 0.00315301 Iteration 2 RMS(Cart)= 0.00447259 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04120 0.00007 0.00238 -0.00032 0.00206 2.04326 R2 2.04057 0.00009 0.00243 -0.00031 0.00212 2.04269 R3 2.52433 -0.00282 0.00172 -0.01065 -0.00894 2.51540 R4 2.05739 0.00175 0.00588 0.00420 0.01008 2.06748 R5 2.77980 0.00238 0.00867 -0.00375 0.00492 2.78472 R6 2.05793 0.00163 0.00586 0.00379 0.00965 2.06758 R7 2.52424 -0.00278 0.00169 -0.01054 -0.00884 2.51540 R8 2.04120 0.00007 0.00237 -0.00031 0.00207 2.04326 R9 2.04052 0.00010 0.00244 -0.00027 0.00217 2.04269 A1 1.99608 -0.00178 -0.01319 -0.01145 -0.02464 1.97143 A2 2.14826 0.00081 0.00649 0.00526 0.01175 2.16001 A3 2.13881 0.00097 0.00670 0.00623 0.01292 2.15173 A4 2.13730 -0.00154 -0.00119 -0.00745 -0.00865 2.12865 A5 2.13563 0.00164 0.00909 0.00600 0.01508 2.15071 A6 2.01024 -0.00010 -0.00790 0.00150 -0.00642 2.00382 A7 2.01005 -0.00008 -0.00789 0.00157 -0.00633 2.00372 A8 2.13606 0.00159 0.00848 0.00584 0.01430 2.15035 A9 2.13706 -0.00151 -0.00059 -0.00736 -0.00796 2.12910 A10 2.14823 0.00081 0.00648 0.00528 0.01176 2.15999 A11 2.13875 0.00098 0.00670 0.00628 0.01298 2.15173 A12 1.99616 -0.00179 -0.01318 -0.01152 -0.02471 1.97145 D1 3.13962 0.00005 0.00098 0.00397 0.00494 -3.13863 D2 0.00413 -0.00009 0.00055 -0.00713 -0.00658 -0.00245 D3 0.00894 -0.00008 0.00128 -0.00201 -0.00074 0.00821 D4 -3.12655 -0.00023 0.00085 -0.01311 -0.01225 -3.13880 D5 -0.93041 0.00031 0.02891 0.13849 0.16740 -0.76301 D6 2.20553 0.00045 0.02941 0.14865 0.17807 2.38360 D7 2.21687 0.00018 0.02849 0.12817 0.15665 2.37352 D8 -0.93037 0.00031 0.02899 0.13833 0.16731 -0.76306 D9 0.00428 -0.00010 0.00054 -0.00725 -0.00672 -0.00244 D10 -3.12644 -0.00023 0.00079 -0.01308 -0.01229 -3.13872 D11 3.13981 0.00005 0.00104 0.00367 0.00471 -3.13866 D12 0.00910 -0.00009 0.00130 -0.00216 -0.00086 0.00824 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.242670 0.001800 NO RMS Displacement 0.099268 0.001200 NO Predicted change in Energy=-2.659955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.260305 0.818432 -0.517702 2 1 0 -3.821522 -0.098215 -0.886915 3 1 0 -5.341086 0.800043 -0.521893 4 6 0 -3.549095 1.865286 -0.105299 5 1 0 -4.024192 2.778308 0.265704 6 6 0 -2.075696 1.890221 -0.103338 7 1 0 -1.601668 0.977464 0.269839 8 6 0 -1.363778 2.936901 -0.514975 9 1 0 -1.801943 3.853035 -0.886203 10 1 0 -0.282995 2.955617 -0.516498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081245 0.000000 3 H 1.080945 1.802549 0.000000 4 C 1.331090 2.130840 2.125917 0.000000 5 H 2.123815 3.105478 2.503607 1.094061 0.000000 6 C 2.468390 2.759670 3.467917 1.473612 2.172908 7 H 2.777384 2.724503 3.826429 2.172885 3.018556 8 C 3.588564 3.923108 4.514995 2.468158 2.777123 9 H 3.922774 4.437463 4.688178 2.759257 2.724027 10 H 4.515148 4.688739 5.498255 3.467753 3.826203 6 7 8 9 10 6 C 0.000000 7 H 1.094116 0.000000 8 C 1.331094 2.124128 0.000000 9 H 2.130835 3.105713 1.081249 0.000000 10 H 2.125922 2.504060 1.080946 1.802565 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790437 -0.117788 -0.192217 2 1 0 -1.911673 -1.126351 -0.562613 3 1 0 -2.712693 0.446019 -0.194915 4 6 0 -0.628544 0.384216 0.219848 5 1 0 -0.539906 1.409181 0.592082 6 6 0 0.628668 -0.384516 0.219772 7 1 0 0.539894 -1.409632 0.591718 8 6 0 1.790371 0.118012 -0.192203 9 1 0 1.911232 1.126752 -0.562249 10 1 0 2.712800 -0.445513 -0.195220 --------------------------------------------------------------------- Rotational constants (GHZ): 35.3281594 4.4855630 4.2099591 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0968633790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000270 -0.000018 0.004825 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.461558348884E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001300393 -0.002080944 -0.000400173 2 1 -0.000016571 0.000185005 -0.000083437 3 1 0.000218381 0.000144832 -0.000036493 4 6 0.002424089 0.002720061 0.001245922 5 1 -0.000421664 -0.000263426 -0.000716959 6 6 -0.002464990 -0.002736762 0.001232063 7 1 0.000431596 0.000310605 -0.000734133 8 6 0.001329339 0.002049933 -0.000390509 9 1 0.000018731 -0.000186417 -0.000081432 10 1 -0.000218517 -0.000142887 -0.000034849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736762 RMS 0.001211337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125304 RMS 0.000622432 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.14D-04 DEPred=-2.66D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 1.0839D+00 1.0199D+00 Trust test= 1.18D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.01542 0.01602 0.02679 0.02681 Eigenvalues --- 0.02681 0.02715 0.12383 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16306 0.21327 0.22000 Eigenvalues --- 0.34836 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37291 0.45431 0.53930 0.69049 RFO step: Lambda=-2.11137939D-04 EMin= 1.20412080D-03 Quartic linear search produced a step of 0.25119. Iteration 1 RMS(Cart)= 0.10237964 RMS(Int)= 0.00354357 Iteration 2 RMS(Cart)= 0.00477269 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00001533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04326 -0.00014 0.00052 0.00022 0.00074 2.04399 R2 2.04269 -0.00022 0.00053 -0.00003 0.00050 2.04319 R3 2.51540 0.00213 -0.00224 0.00432 0.00207 2.51747 R4 2.06748 -0.00028 0.00253 0.00115 0.00368 2.07116 R5 2.78472 -0.00092 0.00124 -0.00121 0.00002 2.78475 R6 2.06758 -0.00032 0.00242 0.00098 0.00340 2.07098 R7 2.51540 0.00211 -0.00222 0.00429 0.00207 2.51748 R8 2.04326 -0.00014 0.00052 0.00021 0.00073 2.04399 R9 2.04269 -0.00022 0.00054 -0.00003 0.00052 2.04321 A1 1.97143 0.00011 -0.00619 -0.00395 -0.01014 1.96129 A2 2.16001 0.00002 0.00295 0.00244 0.00538 2.16539 A3 2.15173 -0.00013 0.00325 0.00148 0.00471 2.15645 A4 2.12865 -0.00043 -0.00217 -0.00450 -0.00670 2.12195 A5 2.15071 -0.00038 0.00379 0.00111 0.00487 2.15557 A6 2.00382 0.00081 -0.00161 0.00346 0.00182 2.00564 A7 2.00372 0.00082 -0.00159 0.00355 0.00193 2.00566 A8 2.15035 -0.00033 0.00359 0.00119 0.00476 2.15511 A9 2.12910 -0.00048 -0.00200 -0.00468 -0.00670 2.12240 A10 2.15999 0.00002 0.00295 0.00244 0.00539 2.16538 A11 2.15173 -0.00013 0.00326 0.00149 0.00474 2.15647 A12 1.97145 0.00011 -0.00621 -0.00396 -0.01017 1.96128 D1 -3.13863 -0.00024 0.00124 -0.01330 -0.01204 3.13251 D2 -0.00245 -0.00001 -0.00165 0.00272 0.00105 -0.00140 D3 0.00821 -0.00004 -0.00018 -0.00504 -0.00522 0.00299 D4 -3.13880 0.00019 -0.00308 0.01097 0.00788 -3.13092 D5 -0.76301 0.00028 0.04205 0.14540 0.18745 -0.57556 D6 2.38360 0.00007 0.04473 0.13059 0.17528 2.55888 D7 2.37352 0.00049 0.03935 0.16035 0.19973 2.57325 D8 -0.76306 0.00028 0.04203 0.14553 0.18756 -0.57550 D9 -0.00244 -0.00001 -0.00169 0.00268 0.00098 -0.00145 D10 -3.13872 0.00019 -0.00309 0.01080 0.00770 -3.13103 D11 -3.13866 -0.00024 0.00118 -0.01320 -0.01200 3.13252 D12 0.00824 -0.00004 -0.00022 -0.00508 -0.00529 0.00295 Item Value Threshold Converged? Maximum Force 0.002125 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.275015 0.001800 NO RMS Displacement 0.102256 0.001200 NO Predicted change in Energy=-1.290797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.271539 0.796393 -0.476896 2 1 0 -3.847367 -0.156199 -0.764261 3 1 0 -5.352640 0.785605 -0.487824 4 6 0 -3.549045 1.869068 -0.157379 5 1 0 -4.022231 2.817909 0.120172 6 6 0 -2.075524 1.886263 -0.155418 7 1 0 -1.603106 0.937807 0.124371 8 6 0 -1.352693 2.958945 -0.474168 9 1 0 -1.776572 3.911042 -0.763598 10 1 0 -0.271563 2.970260 -0.482280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081634 0.000000 3 H 1.081210 1.797014 0.000000 4 C 1.332186 2.135183 2.129798 0.000000 5 H 2.122539 3.107752 2.503978 1.096011 0.000000 6 C 2.472579 2.771601 3.472957 1.473624 2.175681 7 H 2.738988 2.650136 3.802230 2.175617 3.063816 8 C 3.632671 4.001459 4.552271 2.472277 2.738534 9 H 4.001012 4.564060 4.757380 2.771069 2.649335 10 H 4.552530 4.758217 5.530830 3.472762 3.801798 6 7 8 9 10 6 C 0.000000 7 H 1.095915 0.000000 8 C 1.332190 2.122723 0.000000 9 H 2.135178 3.107846 1.081634 0.000000 10 H 2.129826 2.504376 1.081219 1.797015 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812933 -0.111834 -0.147641 2 1 0 -1.976259 -1.141398 -0.436182 3 1 0 -2.725500 0.467948 -0.157070 4 6 0 -0.622508 0.393873 0.171529 5 1 0 -0.502340 1.446998 0.450322 6 6 0 0.622651 -0.394254 0.171447 7 1 0 0.502512 -1.447348 0.449995 8 6 0 1.812830 0.112088 -0.147651 9 1 0 1.975651 1.141812 -0.435905 10 1 0 2.725693 -0.467243 -0.157262 --------------------------------------------------------------------- Rotational constants (GHZ): 37.7622671 4.4486131 4.1138244 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0301234337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000008 -0.000004 0.003980 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.459668701924E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578666 -0.002063930 -0.000678786 2 1 0.000490254 0.000508454 0.000350233 3 1 0.000364968 0.000757189 0.000336112 4 6 0.002188027 0.003730762 0.000448575 5 1 -0.000004896 -0.001166045 -0.000449558 6 6 -0.002258084 -0.003690758 0.000428991 7 1 0.000038437 0.001148198 -0.000447314 8 6 0.000619712 0.002043544 -0.000670598 9 1 -0.000490125 -0.000508150 0.000348787 10 1 -0.000369626 -0.000759264 0.000333559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730762 RMS 0.001339706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480138 RMS 0.000762816 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.89D-04 DEPred=-1.29D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 1.7152D+00 1.1300D+00 Trust test= 1.46D+00 RLast= 3.77D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00033 0.01536 0.01820 0.02681 0.02682 Eigenvalues --- 0.02694 0.03128 0.14565 0.15484 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.21874 0.22013 Eigenvalues --- 0.34843 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37282 0.44722 0.53930 0.76952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.53788752D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46957 -1.46957 Iteration 1 RMS(Cart)= 0.11425794 RMS(Int)= 0.17699924 Iteration 2 RMS(Cart)= 0.11188155 RMS(Int)= 0.10739108 Iteration 3 RMS(Cart)= 0.11143730 RMS(Int)= 0.03790234 Iteration 4 RMS(Cart)= 0.06052311 RMS(Int)= 0.00121704 Iteration 5 RMS(Cart)= 0.00174020 RMS(Int)= 0.00002531 Iteration 6 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04399 -0.00035 0.00108 -0.00045 0.00063 2.04462 R2 2.04319 -0.00038 0.00074 -0.00065 0.00008 2.04327 R3 2.51747 0.00049 0.00304 0.00369 0.00673 2.52420 R4 2.07116 -0.00112 0.00541 0.00043 0.00585 2.07701 R5 2.78475 -0.00248 0.00003 -0.00568 -0.00565 2.77909 R6 2.07098 -0.00109 0.00500 0.00030 0.00529 2.07627 R7 2.51748 0.00049 0.00305 0.00371 0.00675 2.52423 R8 2.04399 -0.00035 0.00107 -0.00046 0.00061 2.04461 R9 2.04321 -0.00038 0.00076 -0.00065 0.00010 2.04331 A1 1.96129 0.00102 -0.01491 -0.00239 -0.01732 1.94397 A2 2.16539 -0.00037 0.00791 0.00322 0.01111 2.17650 A3 2.15645 -0.00065 0.00693 -0.00064 0.00627 2.16271 A4 2.12195 0.00008 -0.00984 -0.01103 -0.02090 2.10105 A5 2.15557 -0.00127 0.00715 -0.00206 0.00506 2.16063 A6 2.00564 0.00120 0.00267 0.01320 0.01584 2.02148 A7 2.00566 0.00119 0.00284 0.01331 0.01612 2.02178 A8 2.15511 -0.00121 0.00699 -0.00186 0.00510 2.16021 A9 2.12240 0.00002 -0.00985 -0.01134 -0.02123 2.10117 A10 2.16538 -0.00037 0.00792 0.00325 0.01114 2.17652 A11 2.15647 -0.00065 0.00697 -0.00063 0.00631 2.16279 A12 1.96128 0.00102 -0.01495 -0.00242 -0.01740 1.94388 D1 3.13251 0.00022 -0.01770 0.02146 0.00378 3.13629 D2 -0.00140 0.00009 0.00155 0.00277 0.00429 0.00288 D3 0.00299 -0.00002 -0.00766 -0.00025 -0.00789 -0.00490 D4 -3.13092 -0.00015 0.01158 -0.01894 -0.00739 -3.13831 D5 -0.57556 0.00026 0.27547 0.43197 0.70744 0.13188 D6 2.55888 0.00037 0.25759 0.44916 0.70670 -3.01761 D7 2.57325 0.00015 0.29351 0.41450 0.70807 -3.00187 D8 -0.57550 0.00026 0.27563 0.43169 0.70732 0.13183 D9 -0.00145 0.00010 0.00144 0.00280 0.00422 0.00277 D10 -3.13103 -0.00015 0.01131 -0.01869 -0.00741 -3.13843 D11 3.13252 0.00022 -0.01764 0.02121 0.00360 3.13612 D12 0.00295 -0.00002 -0.00777 -0.00029 -0.00803 -0.00508 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 1.101636 0.001800 NO RMS Displacement 0.392617 0.001200 NO Predicted change in Energy=-3.600440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.288983 0.767745 -0.324238 2 1 0 -3.891245 -0.236299 -0.258257 3 1 0 -5.370222 0.763936 -0.328483 4 6 0 -3.547327 1.876569 -0.392597 5 1 0 -4.027233 2.862872 -0.462788 6 6 0 -2.076696 1.878439 -0.390634 7 1 0 -1.596474 0.892563 -0.458533 8 6 0 -1.335682 2.987662 -0.321431 9 1 0 -1.734001 3.991610 -0.257671 10 1 0 -0.254417 2.991995 -0.322647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081967 0.000000 3 H 1.081254 1.786834 0.000000 4 C 1.335746 2.144887 2.136589 0.000000 5 H 2.115955 3.108889 2.495434 1.099105 0.000000 6 C 2.476342 2.789666 3.477542 1.470633 2.186072 7 H 2.698745 2.565232 3.778179 2.185965 3.129014 8 C 3.694595 4.114465 4.606791 2.476079 2.698148 9 H 4.114082 4.746464 4.862613 2.789221 2.564183 10 H 4.607062 4.863389 5.579942 3.477402 3.777626 6 7 8 9 10 6 C 0.000000 7 H 1.098716 0.000000 8 C 1.335764 2.115715 0.000000 9 H 2.144903 3.108594 1.081959 0.000000 10 H 2.136663 2.495436 1.081274 1.786791 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844458 -0.103280 0.032557 2 1 0 -2.071021 -1.159267 0.097486 3 1 0 -2.745874 0.493840 0.029759 4 6 0 -0.612058 0.407287 -0.036221 5 1 0 -0.463691 1.494141 -0.105258 6 6 0 0.612147 -0.407625 -0.036226 7 1 0 0.464165 -1.494138 -0.105278 8 6 0 1.844347 0.103469 0.032559 9 1 0 2.070480 1.159546 0.097372 10 1 0 2.746071 -0.493223 0.029897 --------------------------------------------------------------------- Rotational constants (GHZ): 41.9866354 4.3939741 3.9839822 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9273007471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000016 -0.000001 0.005177 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.457838390244E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402546 -0.001036523 -0.000052716 2 1 0.001561772 0.001337579 0.000032520 3 1 0.000420055 0.001939657 -0.000024505 4 6 -0.001314052 0.001178298 -0.000498528 5 1 0.001863277 -0.001871030 0.000544362 6 6 0.001228884 -0.001010130 -0.000481803 7 1 -0.001798947 0.001703575 0.000530997 8 6 -0.001369714 0.001039964 -0.000056116 9 1 -0.001564624 -0.001334531 0.000033375 10 1 -0.000429197 -0.001946859 -0.000027587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946859 RMS 0.001185954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003935562 RMS 0.001684815 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.83D-04 DEPred=-3.60D-04 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 1.42D+00 DXNew= 1.9005D+00 4.2473D+00 Trust test= 5.08D-01 RLast= 1.42D+00 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.01511 0.01801 0.02681 0.02681 Eigenvalues --- 0.02694 0.03131 0.14036 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16498 0.21708 0.22007 Eigenvalues --- 0.34877 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37308 0.43193 0.53930 0.80296 RFO step: Lambda=-1.48529347D-04 EMin= 5.59337435D-04 Quartic linear search produced a step of -0.32810. Iteration 1 RMS(Cart)= 0.10127789 RMS(Int)= 0.00346424 Iteration 2 RMS(Cart)= 0.00487209 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04462 -0.00067 -0.00021 -0.00133 -0.00154 2.04308 R2 2.04327 -0.00043 -0.00003 -0.00100 -0.00102 2.04225 R3 2.52420 -0.00374 -0.00221 -0.00032 -0.00252 2.52167 R4 2.07701 -0.00253 -0.00192 -0.00442 -0.00634 2.07067 R5 2.77909 -0.00394 0.00185 -0.00249 -0.00064 2.77846 R6 2.07627 -0.00235 -0.00174 -0.00418 -0.00592 2.07035 R7 2.52423 -0.00373 -0.00222 -0.00032 -0.00254 2.52169 R8 2.04461 -0.00066 -0.00020 -0.00133 -0.00153 2.04308 R9 2.04331 -0.00044 -0.00003 -0.00101 -0.00105 2.04227 A1 1.94397 0.00264 0.00568 0.01107 0.01675 1.96072 A2 2.17650 -0.00133 -0.00364 -0.00548 -0.00912 2.16738 A3 2.16271 -0.00131 -0.00206 -0.00559 -0.00764 2.15507 A4 2.10105 0.00191 0.00686 0.00339 0.01024 2.11129 A5 2.16063 -0.00207 -0.00166 -0.00588 -0.00755 2.15309 A6 2.02148 0.00016 -0.00520 0.00252 -0.00268 2.01880 A7 2.02178 0.00012 -0.00529 0.00245 -0.00284 2.01894 A8 2.16021 -0.00203 -0.00167 -0.00560 -0.00728 2.15293 A9 2.10117 0.00191 0.00696 0.00317 0.01014 2.11130 A10 2.17652 -0.00133 -0.00365 -0.00547 -0.00912 2.16740 A11 2.16279 -0.00132 -0.00207 -0.00562 -0.00768 2.15510 A12 1.94388 0.00265 0.00571 0.01109 0.01680 1.96068 D1 3.13629 0.00023 -0.00124 0.00128 0.00004 3.13634 D2 0.00288 -0.00004 -0.00141 -0.00242 -0.00383 -0.00095 D3 -0.00490 0.00005 0.00259 0.00147 0.00406 -0.00084 D4 -3.13831 -0.00022 0.00242 -0.00223 0.00019 -3.13812 D5 0.13188 -0.00009 -0.23211 0.05014 -0.18197 -0.05008 D6 -3.01761 0.00018 -0.23187 0.05386 -0.17801 3.08757 D7 -3.00187 -0.00036 -0.23232 0.04659 -0.18571 3.09561 D8 0.13183 -0.00009 -0.23207 0.05032 -0.18176 -0.04993 D9 0.00277 -0.00004 -0.00139 -0.00241 -0.00380 -0.00103 D10 -3.13843 -0.00022 0.00243 -0.00232 0.00010 -3.13833 D11 3.13612 0.00024 -0.00118 0.00147 0.00029 3.13641 D12 -0.00508 0.00006 0.00263 0.00156 0.00420 -0.00088 Item Value Threshold Converged? Maximum Force 0.003936 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.286047 0.001800 NO RMS Displacement 0.101368 0.001200 NO Predicted change in Energy=-1.763252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.284988 0.768609 -0.363496 2 1 0 -3.875444 -0.231614 -0.390301 3 1 0 -5.365689 0.770276 -0.368099 4 6 0 -3.547341 1.880184 -0.332976 5 1 0 -4.018600 2.869186 -0.311454 6 6 0 -2.077055 1.875108 -0.331047 7 1 0 -1.605788 0.886352 -0.307164 8 6 0 -1.339494 2.986775 -0.360737 9 1 0 -1.749105 3.986907 -0.389678 10 1 0 -0.258776 2.985308 -0.362327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081152 0.000000 3 H 1.080712 1.795858 0.000000 4 C 1.334411 2.137903 2.130615 0.000000 5 H 2.118040 3.105104 2.494650 1.095752 0.000000 6 C 2.469891 2.770558 3.469458 1.470296 2.181324 7 H 2.682377 2.531422 3.762186 2.181283 3.123030 8 C 3.687302 4.097553 4.595994 2.469798 2.682139 9 H 4.097417 4.724112 4.840129 2.770405 2.531013 10 H 4.596100 4.840420 5.566593 3.469412 3.761961 6 7 8 9 10 6 C 0.000000 7 H 1.095582 0.000000 8 C 1.334422 2.117914 0.000000 9 H 2.137916 3.104962 1.081149 0.000000 10 H 2.130648 2.494615 1.080720 1.795837 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840733 -0.104040 -0.013491 2 1 0 -2.055857 -1.163207 -0.041371 3 1 0 -2.738419 0.497697 -0.016646 4 6 0 -0.609852 0.410431 0.016628 5 1 0 -0.452284 1.494558 0.039304 6 6 0 0.609880 -0.410558 0.016586 7 1 0 0.452491 -1.494538 0.039317 8 6 0 1.840690 0.104109 -0.013505 9 1 0 2.055661 1.163304 -0.041370 10 1 0 2.738497 -0.497464 -0.016542 --------------------------------------------------------------------- Rotational constants (GHZ): 41.9532293 4.4210028 4.0006798 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0066994260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000171 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455861119837E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209160 -0.001073666 -0.000220063 2 1 0.000600643 0.000458556 0.000162016 3 1 0.000098197 0.000814323 0.000097934 4 6 0.000395109 0.001527987 -0.000150136 5 1 0.000527533 -0.000856800 0.000106551 6 6 -0.000425623 -0.001450706 -0.000134259 7 1 -0.000500859 0.000780756 0.000101958 8 6 -0.000198757 0.001074499 -0.000215312 9 1 -0.000602850 -0.000457171 0.000158663 10 1 -0.000102554 -0.000817778 0.000092647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527987 RMS 0.000626157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827620 RMS 0.000605209 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 Update second derivatives using D2CorX and points 6 7 DE= -1.98D-04 DEPred=-1.76D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 3.1962D+00 1.0968D+00 Trust test= 1.12D+00 RLast= 3.66D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.01520 0.01806 0.02681 0.02681 Eigenvalues --- 0.02695 0.03149 0.10638 0.15899 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.21164 0.22001 Eigenvalues --- 0.34845 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37261 0.40329 0.53930 0.73052 RFO step: Lambda=-3.79106458D-05 EMin= 7.82646500D-04 Quartic linear search produced a step of 0.29530. Iteration 1 RMS(Cart)= 0.00957188 RMS(Int)= 0.00003709 Iteration 2 RMS(Cart)= 0.00004385 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04308 -0.00020 -0.00045 -0.00043 -0.00089 2.04220 R2 2.04225 -0.00010 -0.00030 -0.00018 -0.00048 2.04177 R3 2.52167 -0.00067 -0.00075 0.00123 0.00048 2.52215 R4 2.07067 -0.00100 -0.00187 -0.00196 -0.00383 2.06685 R5 2.77846 -0.00183 -0.00019 -0.00224 -0.00243 2.77603 R6 2.07035 -0.00092 -0.00175 -0.00181 -0.00356 2.06679 R7 2.52169 -0.00067 -0.00075 0.00122 0.00047 2.52216 R8 2.04308 -0.00020 -0.00045 -0.00043 -0.00088 2.04219 R9 2.04227 -0.00010 -0.00031 -0.00018 -0.00049 2.04177 A1 1.96072 0.00105 0.00495 0.00503 0.00998 1.97070 A2 2.16738 -0.00044 -0.00269 -0.00182 -0.00452 2.16287 A3 2.15507 -0.00061 -0.00226 -0.00319 -0.00545 2.14962 A4 2.11129 0.00056 0.00302 -0.00004 0.00298 2.11427 A5 2.15309 -0.00089 -0.00223 -0.00284 -0.00507 2.14801 A6 2.01880 0.00033 -0.00079 0.00289 0.00210 2.02090 A7 2.01894 0.00032 -0.00084 0.00283 0.00199 2.02094 A8 2.15293 -0.00088 -0.00215 -0.00274 -0.00489 2.14804 A9 2.11130 0.00056 0.00299 -0.00009 0.00290 2.11421 A10 2.16740 -0.00044 -0.00269 -0.00182 -0.00452 2.16288 A11 2.15510 -0.00062 -0.00227 -0.00321 -0.00548 2.14962 A12 1.96068 0.00106 0.00496 0.00504 0.01000 1.97068 D1 3.13634 0.00018 0.00001 0.00383 0.00384 3.14018 D2 -0.00095 0.00007 -0.00113 0.00210 0.00097 0.00002 D3 -0.00084 -0.00001 0.00120 -0.00083 0.00038 -0.00046 D4 -3.13812 -0.00012 0.00006 -0.00255 -0.00250 -3.14062 D5 -0.05008 0.00003 -0.05373 0.06614 0.01240 -0.03768 D6 3.08757 0.00013 -0.05257 0.06741 0.01484 3.10241 D7 3.09561 -0.00008 -0.05484 0.06450 0.00967 3.10527 D8 -0.04993 0.00003 -0.05367 0.06578 0.01210 -0.03782 D9 -0.00103 0.00007 -0.00112 0.00221 0.00108 0.00005 D10 -3.13833 -0.00011 0.00003 -0.00219 -0.00216 -3.14049 D11 3.13641 0.00018 0.00009 0.00355 0.00364 3.14006 D12 -0.00088 -0.00001 0.00124 -0.00085 0.00040 -0.00048 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.020574 0.001800 NO RMS Displacement 0.009585 0.001200 NO Predicted change in Energy=-3.040277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.282574 0.769395 -0.361397 2 1 0 -3.866935 -0.227994 -0.379742 3 1 0 -5.363015 0.774974 -0.363803 4 6 0 -3.546750 1.882677 -0.339087 5 1 0 -4.015949 2.870509 -0.322328 6 6 0 -2.077774 1.872759 -0.337055 7 1 0 -1.608601 0.884988 -0.318051 8 6 0 -1.341860 2.986003 -0.358569 9 1 0 -1.757407 3.983385 -0.379141 10 1 0 -0.261416 2.980396 -0.358107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080683 0.000000 3 H 1.080458 1.801236 0.000000 4 C 1.334666 2.135206 2.127542 0.000000 5 H 2.118324 3.102616 2.491501 1.093727 0.000000 6 C 2.465592 2.759725 3.463907 1.469011 2.179964 7 H 2.676821 2.518454 3.756304 2.179966 3.120519 8 C 3.682548 4.087326 4.588940 2.465613 2.676827 9 H 4.087361 4.710184 4.826443 2.759769 2.518478 10 H 4.588927 4.826387 5.557898 3.463924 3.756311 6 7 8 9 10 6 C 0.000000 7 H 1.093698 0.000000 8 C 1.334670 2.118267 0.000000 9 H 2.135217 3.102570 1.080682 0.000000 10 H 2.127548 2.491434 1.080459 1.801228 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838282 -0.104892 -0.010062 2 1 0 -2.046682 -1.165113 -0.029500 3 1 0 -2.733621 0.499887 -0.010997 4 6 0 -0.608013 0.412109 0.011841 5 1 0 -0.449461 1.494135 0.029761 6 6 0 0.607999 -0.412092 0.011872 7 1 0 0.449490 -1.494096 0.029715 8 6 0 1.838286 0.104879 -0.010050 9 1 0 2.046725 1.165090 -0.029528 10 1 0 2.733610 -0.499923 -0.011057 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8208263 4.4369525 4.0119789 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0471479480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455513499081E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056403 -0.000191846 0.000000698 2 1 0.000081994 0.000054503 0.000030549 3 1 -0.000040856 0.000134645 0.000000245 4 6 0.000048010 0.000196015 -0.000042102 5 1 0.000041874 -0.000094536 0.000015097 6 6 -0.000043607 -0.000179250 -0.000057323 7 1 -0.000039931 0.000078242 0.000020073 8 6 -0.000061153 0.000192263 -0.000005113 9 1 -0.000083234 -0.000054637 0.000033486 10 1 0.000040500 -0.000135399 0.000004390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196015 RMS 0.000089633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186760 RMS 0.000073233 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.48D-05 DEPred=-3.04D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 3.1962D+00 9.7980D-02 Trust test= 1.14D+00 RLast= 3.27D-02 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.01521 0.01800 0.02681 0.02681 Eigenvalues --- 0.02692 0.03136 0.09567 0.15891 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.21181 0.22000 Eigenvalues --- 0.34874 0.37077 0.37230 0.37230 0.37231 Eigenvalues --- 0.37254 0.40036 0.53930 0.73024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.24338825D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17267 -0.17267 Iteration 1 RMS(Cart)= 0.01629497 RMS(Int)= 0.00008824 Iteration 2 RMS(Cart)= 0.00012912 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04220 -0.00002 -0.00015 0.00000 -0.00016 2.04204 R2 2.04177 0.00004 -0.00008 0.00015 0.00006 2.04183 R3 2.52215 -0.00005 0.00008 0.00003 0.00011 2.52226 R4 2.06685 -0.00010 -0.00066 0.00012 -0.00054 2.06631 R5 2.77603 -0.00019 -0.00042 -0.00002 -0.00044 2.77559 R6 2.06679 -0.00009 -0.00061 0.00013 -0.00048 2.06631 R7 2.52216 -0.00006 0.00008 0.00002 0.00010 2.52226 R8 2.04219 -0.00002 -0.00015 0.00000 -0.00016 2.04204 R9 2.04177 0.00004 -0.00009 0.00015 0.00006 2.04183 A1 1.97070 0.00016 0.00172 -0.00002 0.00170 1.97240 A2 2.16287 -0.00004 -0.00078 0.00022 -0.00056 2.16230 A3 2.14962 -0.00012 -0.00094 -0.00019 -0.00113 2.14848 A4 2.11427 0.00004 0.00051 -0.00045 0.00007 2.11434 A5 2.14801 -0.00009 -0.00088 0.00019 -0.00069 2.14733 A6 2.02090 0.00005 0.00036 0.00026 0.00062 2.02152 A7 2.02094 0.00004 0.00034 0.00025 0.00060 2.02153 A8 2.14804 -0.00009 -0.00084 0.00015 -0.00069 2.14735 A9 2.11421 0.00005 0.00050 -0.00041 0.00009 2.11430 A10 2.16288 -0.00004 -0.00078 0.00021 -0.00057 2.16231 A11 2.14962 -0.00012 -0.00095 -0.00019 -0.00114 2.14848 A12 1.97068 0.00016 0.00173 -0.00002 0.00171 1.97239 D1 3.14018 0.00004 0.00066 0.00035 0.00102 3.14120 D2 0.00002 0.00001 0.00017 -0.00029 -0.00012 -0.00010 D3 -0.00046 0.00001 0.00006 0.00068 0.00075 0.00029 D4 -3.14062 -0.00001 -0.00043 0.00004 -0.00039 -3.14101 D5 -0.03768 0.00002 0.00214 0.02650 0.02864 -0.00904 D6 3.10241 0.00005 0.00256 0.02754 0.03010 3.13250 D7 3.10527 0.00000 0.00167 0.02590 0.02756 3.13284 D8 -0.03782 0.00002 0.00209 0.02693 0.02902 -0.00880 D9 0.00005 0.00001 0.00019 -0.00038 -0.00019 -0.00015 D10 -3.14049 -0.00002 -0.00037 -0.00036 -0.00074 -3.14123 D11 3.14006 0.00004 0.00063 0.00071 0.00134 3.14139 D12 -0.00048 0.00001 0.00007 0.00073 0.00080 0.00031 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.045449 0.001800 NO RMS Displacement 0.016296 0.001200 NO Predicted change in Energy=-2.007304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.282252 0.769337 -0.354979 2 1 0 -3.865889 -0.227822 -0.358558 3 1 0 -5.362722 0.775892 -0.356919 4 6 0 -3.546614 1.883021 -0.349482 5 1 0 -4.015820 2.870670 -0.346379 6 6 0 -2.077873 1.872412 -0.347571 7 1 0 -1.608667 0.884773 -0.342058 8 6 0 -1.342197 2.986075 -0.352243 9 1 0 -1.758521 3.983240 -0.357917 10 1 0 -0.261726 2.979494 -0.351174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080600 0.000000 3 H 1.080492 1.802209 0.000000 4 C 1.334723 2.134871 2.126979 0.000000 5 H 2.118174 3.102141 2.490452 1.093442 0.000000 6 C 2.464978 2.758279 3.463044 1.468780 2.179945 7 H 2.676107 2.516583 3.755664 2.179953 3.120608 8 C 3.682099 4.086342 4.587979 2.464992 2.676118 9 H 4.086368 4.708932 4.824660 2.758309 2.516614 10 H 4.587966 4.824615 5.556622 3.463054 3.755674 6 7 8 9 10 6 C 0.000000 7 H 1.093443 0.000000 8 C 1.334723 2.118155 0.000000 9 H 2.134874 3.102129 1.080599 0.000000 10 H 2.126977 2.490419 1.080492 1.802205 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838049 -0.105054 -0.002313 2 1 0 -2.045747 -1.165496 -0.006969 3 1 0 -2.732844 0.500588 -0.002810 4 6 0 -0.607704 0.412355 0.002788 5 1 0 -0.449228 1.494243 0.007033 6 6 0 0.607696 -0.412338 0.002737 7 1 0 0.449233 -1.494229 0.007107 8 6 0 1.838052 0.105044 -0.002332 9 1 0 2.045780 1.165479 -0.006929 10 1 0 2.732833 -0.500620 -0.002707 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8186579 4.4391121 4.0131476 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0525915294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455490603337E-01 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010767 -0.000039276 -0.000032544 2 1 0.000000156 -0.000004312 0.000015219 3 1 -0.000032503 0.000008474 0.000014800 4 6 -0.000029470 -0.000033764 -0.000006254 5 1 0.000005596 0.000030848 0.000001615 6 6 0.000033179 0.000033476 0.000018388 7 1 -0.000007474 -0.000032436 -0.000006219 8 6 -0.000012352 0.000041128 -0.000023640 9 1 -0.000000676 0.000004402 0.000010235 10 1 0.000032777 -0.000008540 0.000008402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041128 RMS 0.000022211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045188 RMS 0.000020328 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.29D-06 DEPred=-2.01D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 3.1962D+00 1.7350D-01 Trust test= 1.14D+00 RLast= 5.78D-02 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.01524 0.01809 0.02681 0.02681 Eigenvalues --- 0.02708 0.03081 0.09867 0.15830 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.21314 0.22000 Eigenvalues --- 0.34867 0.36975 0.37230 0.37230 0.37231 Eigenvalues --- 0.37259 0.40902 0.53930 0.73925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.64766280D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26998 -0.31137 0.04139 Iteration 1 RMS(Cart)= 0.00486776 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04204 0.00000 -0.00001 0.00000 0.00000 2.04204 R2 2.04183 0.00003 0.00004 0.00007 0.00010 2.04194 R3 2.52226 0.00004 0.00001 0.00005 0.00006 2.52232 R4 2.06631 0.00003 0.00001 0.00006 0.00007 2.06637 R5 2.77559 0.00005 -0.00002 0.00004 0.00003 2.77562 R6 2.06631 0.00003 0.00002 0.00005 0.00007 2.06638 R7 2.52226 0.00004 0.00001 0.00005 0.00006 2.52232 R8 2.04204 0.00000 -0.00001 0.00001 0.00000 2.04204 R9 2.04183 0.00003 0.00004 0.00007 0.00010 2.04194 A1 1.97240 0.00000 0.00005 0.00001 0.00006 1.97246 A2 2.16230 0.00001 0.00003 0.00003 0.00006 2.16237 A3 2.14848 -0.00001 -0.00008 -0.00004 -0.00012 2.14836 A4 2.11434 0.00001 -0.00011 0.00014 0.00004 2.11438 A5 2.14733 0.00002 0.00002 0.00008 0.00011 2.14743 A6 2.02152 -0.00003 0.00008 -0.00023 -0.00014 2.02138 A7 2.02153 -0.00003 0.00008 -0.00023 -0.00015 2.02138 A8 2.14735 0.00002 0.00002 0.00007 0.00009 2.14744 A9 2.11430 0.00001 -0.00009 0.00016 0.00006 2.11437 A10 2.16231 0.00001 0.00003 0.00002 0.00006 2.16237 A11 2.14848 -0.00001 -0.00008 -0.00004 -0.00012 2.14836 A12 1.97239 0.00000 0.00005 0.00001 0.00006 1.97245 D1 3.14120 0.00002 0.00012 0.00066 0.00077 -3.14122 D2 -0.00010 0.00001 -0.00007 0.00032 0.00025 0.00016 D3 0.00029 -0.00001 0.00019 -0.00054 -0.00036 -0.00007 D4 -3.14101 -0.00002 0.00000 -0.00088 -0.00088 3.14130 D5 -0.00904 0.00001 0.00722 0.00156 0.00878 -0.00026 D6 3.13250 0.00001 0.00751 0.00114 0.00865 3.14116 D7 3.13284 0.00000 0.00704 0.00124 0.00828 3.14112 D8 -0.00880 0.00000 0.00733 0.00083 0.00816 -0.00064 D9 -0.00015 0.00001 -0.00010 0.00048 0.00038 0.00024 D10 -3.14123 -0.00001 -0.00011 -0.00019 -0.00029 -3.14152 D11 3.14139 0.00001 0.00021 0.00004 0.00025 -3.14154 D12 0.00031 -0.00001 0.00020 -0.00062 -0.00043 -0.00011 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013652 0.001800 NO RMS Displacement 0.004868 0.001200 NO Predicted change in Energy=-1.212291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.282280 0.769231 -0.353326 2 1 0 -3.865994 -0.227965 -0.352210 3 1 0 -5.362805 0.775924 -0.354613 4 6 0 -3.546609 1.882943 -0.352696 5 1 0 -4.015780 2.870654 -0.353537 6 6 0 -2.077853 1.872478 -0.350586 7 1 0 -1.608680 0.884766 -0.349283 8 6 0 -1.342175 2.986187 -0.350440 9 1 0 -1.758454 3.983385 -0.351634 10 1 0 -0.261650 2.979488 -0.348954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080599 0.000000 3 H 1.080546 1.802288 0.000000 4 C 1.334754 2.134933 2.126985 0.000000 5 H 2.118254 3.102237 2.490456 1.093478 0.000000 6 C 2.465088 2.758498 3.463143 1.468794 2.179891 7 H 2.676098 2.516673 3.755706 2.179893 3.120560 8 C 3.682272 4.086617 4.588110 2.465092 2.676102 9 H 4.086623 4.709266 4.824849 2.758506 2.516683 10 H 4.588107 4.824837 5.556754 3.463146 3.755710 6 7 8 9 10 6 C 0.000000 7 H 1.093480 0.000000 8 C 1.334755 2.118253 0.000000 9 H 2.134935 3.102237 1.080599 0.000000 10 H 2.126986 2.490452 1.080546 1.802287 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838136 -0.105054 -0.000148 2 1 0 -2.045957 -1.165481 -0.000139 3 1 0 -2.732876 0.500767 0.000054 4 6 0 -0.607731 0.412317 0.000067 5 1 0 -0.449152 1.494235 0.000400 6 6 0 0.607729 -0.412313 0.000152 7 1 0 0.449152 -1.494233 0.000281 8 6 0 1.838137 0.105052 -0.000117 9 1 0 2.045965 1.165477 -0.000204 10 1 0 2.732874 -0.500774 -0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8215403 4.4387293 4.0128278 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0514775110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455489403206E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014305 0.000007639 0.000030266 2 1 -0.000000266 0.000002771 -0.000013668 3 1 -0.000005744 0.000002449 -0.000012620 4 6 -0.000037797 -0.000034917 0.000017907 5 1 0.000002403 0.000010141 -0.000010146 6 6 0.000039496 0.000034986 -0.000022407 7 1 -0.000003083 -0.000009567 0.000002695 8 6 -0.000015126 -0.000008133 0.000015191 9 1 0.000000117 -0.000002846 -0.000005468 10 1 0.000005695 -0.000002522 -0.000001750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039496 RMS 0.000017080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026997 RMS 0.000008721 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.20D-07 DEPred=-1.21D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.70D-02 DXMaxT set to 1.90D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.01598 0.01809 0.02681 0.02697 Eigenvalues --- 0.02723 0.03730 0.09493 0.15436 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.21088 0.22000 Eigenvalues --- 0.34811 0.36893 0.37230 0.37230 0.37230 Eigenvalues --- 0.37264 0.40199 0.53930 0.73466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.37681399D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.72602 0.38629 -0.13426 0.02195 Iteration 1 RMS(Cart)= 0.00038397 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04204 0.00000 0.00000 -0.00001 0.00000 2.04203 R2 2.04194 0.00001 -0.00001 0.00003 0.00002 2.04195 R3 2.52232 -0.00002 -0.00001 -0.00001 -0.00002 2.52230 R4 2.06637 0.00001 0.00000 0.00002 0.00002 2.06640 R5 2.77562 0.00003 0.00000 0.00006 0.00005 2.77567 R6 2.06638 0.00001 0.00000 0.00002 0.00002 2.06640 R7 2.52232 -0.00002 -0.00002 -0.00001 -0.00003 2.52230 R8 2.04204 0.00000 0.00000 -0.00001 0.00000 2.04203 R9 2.04194 0.00001 -0.00001 0.00003 0.00002 2.04195 A1 1.97246 0.00000 -0.00004 0.00005 0.00001 1.97246 A2 2.16237 0.00000 0.00002 -0.00001 0.00001 2.16238 A3 2.14836 0.00000 0.00003 -0.00004 -0.00002 2.14835 A4 2.11438 0.00000 -0.00007 0.00009 0.00002 2.11439 A5 2.14743 0.00001 0.00000 0.00002 0.00003 2.14746 A6 2.02138 -0.00001 0.00006 -0.00011 -0.00005 2.02133 A7 2.02138 -0.00001 0.00007 -0.00011 -0.00005 2.02133 A8 2.14744 0.00001 0.00001 0.00002 0.00002 2.14746 A9 2.11437 0.00000 -0.00007 0.00009 0.00002 2.11439 A10 2.16237 0.00000 0.00002 -0.00001 0.00001 2.16238 A11 2.14836 0.00000 0.00002 -0.00004 -0.00002 2.14835 A12 1.97245 0.00000 -0.00004 0.00005 0.00001 1.97246 D1 -3.14122 -0.00002 -0.00018 -0.00022 -0.00040 3.14157 D2 0.00016 -0.00001 -0.00010 0.00001 -0.00009 0.00007 D3 -0.00007 0.00001 0.00017 -0.00011 0.00007 0.00000 D4 3.14130 0.00002 0.00025 0.00013 0.00038 -3.14150 D5 -0.00026 -0.00001 0.00054 -0.00004 0.00050 0.00024 D6 3.14116 0.00000 0.00068 0.00007 0.00075 -3.14128 D7 3.14112 0.00000 0.00061 0.00019 0.00080 -3.14126 D8 -0.00064 0.00001 0.00076 0.00029 0.00105 0.00040 D9 0.00024 -0.00001 -0.00015 -0.00005 -0.00020 0.00003 D10 -3.14152 0.00000 0.00005 -0.00018 -0.00013 3.14153 D11 -3.14154 0.00000 0.00000 0.00005 0.00005 -3.14148 D12 -0.00011 0.00000 0.00020 -0.00007 0.00013 0.00001 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.473608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0805 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3348 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4688 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3348 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0805 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0134 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8944 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0922 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.1448 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.0388 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8164 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.8165 -DE/DX = 0.0 ! ! A8 A(4,6,8) 123.0391 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.1444 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8945 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0922 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.0133 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0216 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0089 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0041 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0168 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.0148 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -180.0248 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -180.0269 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -0.0369 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0136 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0041 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.9969 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.0064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.282280 0.769231 -0.353326 2 1 0 -3.865994 -0.227965 -0.352210 3 1 0 -5.362805 0.775924 -0.354613 4 6 0 -3.546609 1.882943 -0.352696 5 1 0 -4.015780 2.870654 -0.353537 6 6 0 -2.077853 1.872478 -0.350586 7 1 0 -1.608680 0.884766 -0.349283 8 6 0 -1.342175 2.986187 -0.350440 9 1 0 -1.758454 3.983385 -0.351634 10 1 0 -0.261650 2.979488 -0.348954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080599 0.000000 3 H 1.080546 1.802288 0.000000 4 C 1.334754 2.134933 2.126985 0.000000 5 H 2.118254 3.102237 2.490456 1.093478 0.000000 6 C 2.465088 2.758498 3.463143 1.468794 2.179891 7 H 2.676098 2.516673 3.755706 2.179893 3.120560 8 C 3.682272 4.086617 4.588110 2.465092 2.676102 9 H 4.086623 4.709266 4.824849 2.758506 2.516683 10 H 4.588107 4.824837 5.556754 3.463146 3.755710 6 7 8 9 10 6 C 0.000000 7 H 1.093480 0.000000 8 C 1.334755 2.118253 0.000000 9 H 2.134935 3.102237 1.080599 0.000000 10 H 2.126986 2.490452 1.080546 1.802287 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838136 -0.105054 -0.000148 2 1 0 -2.045957 -1.165481 -0.000139 3 1 0 -2.732876 0.500767 0.000054 4 6 0 -0.607731 0.412317 0.000067 5 1 0 -0.449152 1.494235 0.000400 6 6 0 0.607729 -0.412313 0.000152 7 1 0 0.449152 -1.494233 0.000281 8 6 0 1.838137 0.105052 -0.000117 9 1 0 2.045965 1.165477 -0.000204 10 1 0 2.732874 -0.500774 -0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8215403 4.4387293 4.0128278 ********************************************************************** 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 -- -1.03288 -0.95393 -0.77797 -0.71715 -0.58525 Alpha occ. eigenvalues -- -0.57803 -0.49600 -0.48223 -0.43929 -0.43388 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00929 0.07330 0.16013 0.19178 0.20968 Alpha virt. eigenvalues -- 0.21262 0.21871 0.23051 0.23439 0.23458 Alpha virt. eigenvalues -- 0.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336380 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848684 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849087 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107957 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857891 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107957 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.857891 0.000000 0.000000 0.000000 8 C 0.000000 4.336380 0.000000 0.000000 9 H 0.000000 0.000000 0.848685 0.000000 10 H 0.000000 0.000000 0.000000 0.849087 Mulliken charges: 1 1 C -0.336380 2 H 0.151316 3 H 0.150913 4 C -0.107957 5 H 0.142109 6 C -0.107957 7 H 0.142109 8 C -0.336380 9 H 0.151315 10 H 0.150913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034152 4 C 0.034152 6 C 0.034152 8 C -0.034152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0005 Tot= 0.0005 N-N= 7.005147751099D+01 E-N=-1.132128145564D+02 KE=-1.310182676076D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H6|ZL8215|28-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.2822803664,0.7692307902,-0.3533264089|H,-3.8659939 114,-0.2279645589,-0.3522104529|H,-5.3628051398,0.7759237422,-0.354613 1174|C,-3.5466087605,1.8829434077,-0.3526957304|H,-4.0157797269,2.8706 539356,-0.3535370371|C,-2.0778530864,1.8724778589,-0.3505861271|H,-1.6 086804384,0.8847664929,-0.3492826233|C,-1.3421747076,2.9861869725,-0.3 504401648|H,-1.7584539717,3.983385057,-0.3516343211|H,-0.261650111,2.9 794880119,-0.3489537269||Version=EM64W-G09RevD.01|State=1-A|HF=0.04554 89|RMSD=6.973e-009|RMSF=1.708e-005|Dipole=0.0000006,-0.0000013,0.00021 35|PG=C01 [X(C4H6)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 10:33:38 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.2822803664,0.7692307902,-0.3533264089 H,0,-3.8659939114,-0.2279645589,-0.3522104529 H,0,-5.3628051398,0.7759237422,-0.3546131174 C,0,-3.5466087605,1.8829434077,-0.3526957304 H,0,-4.0157797269,2.8706539356,-0.3535370371 C,0,-2.0778530864,1.8724778589,-0.3505861271 H,0,-1.6086804384,0.8847664929,-0.3492826233 C,0,-1.3421747076,2.9861869725,-0.3504401648 H,0,-1.7584539717,3.983385057,-0.3516343211 H,0,-0.261650111,2.9794880119,-0.3489537269 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0805 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3348 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4688 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3348 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0134 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8944 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0922 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.1448 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.0388 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.8164 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 115.8165 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 123.0391 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.1444 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.8945 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0922 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.0133 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9784 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0089 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0041 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9832 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -0.0148 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 179.9752 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 179.9731 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -0.0369 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0136 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -179.9959 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.9969 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.0064 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.282280 0.769231 -0.353326 2 1 0 -3.865994 -0.227965 -0.352210 3 1 0 -5.362805 0.775924 -0.354613 4 6 0 -3.546609 1.882943 -0.352696 5 1 0 -4.015780 2.870654 -0.353537 6 6 0 -2.077853 1.872478 -0.350586 7 1 0 -1.608680 0.884766 -0.349283 8 6 0 -1.342175 2.986187 -0.350440 9 1 0 -1.758454 3.983385 -0.351634 10 1 0 -0.261650 2.979488 -0.348954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080599 0.000000 3 H 1.080546 1.802288 0.000000 4 C 1.334754 2.134933 2.126985 0.000000 5 H 2.118254 3.102237 2.490456 1.093478 0.000000 6 C 2.465088 2.758498 3.463143 1.468794 2.179891 7 H 2.676098 2.516673 3.755706 2.179893 3.120560 8 C 3.682272 4.086617 4.588110 2.465092 2.676102 9 H 4.086623 4.709266 4.824849 2.758506 2.516683 10 H 4.588107 4.824837 5.556754 3.463146 3.755710 6 7 8 9 10 6 C 0.000000 7 H 1.093480 0.000000 8 C 1.334755 2.118253 0.000000 9 H 2.134935 3.102237 1.080599 0.000000 10 H 2.126986 2.490452 1.080546 1.802287 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838136 -0.105054 -0.000148 2 1 0 -2.045957 -1.165481 -0.000139 3 1 0 -2.732876 0.500767 0.000054 4 6 0 -0.607731 0.412317 0.000067 5 1 0 -0.449152 1.494235 0.000400 6 6 0 0.607729 -0.412313 0.000152 7 1 0 0.449152 -1.494233 0.000281 8 6 0 1.838137 0.105052 -0.000117 9 1 0 2.045965 1.165477 -0.000204 10 1 0 2.732874 -0.500774 -0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8215403 4.4387293 4.0128278 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0514775110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\exe.1\trans-diene_minimum_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455489403204E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=4.90D-01 Max=4.81D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=6.06D-02 Max=3.48D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.10D-02 Max=4.79D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.10D-03 Max=6.04D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=9.14D-05 Max=4.20D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.05D-05 Max=5.48D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 29 RMS=8.48D-07 Max=5.49D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 6 RMS=9.07D-08 Max=4.17D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=8.46D-09 Max=3.88D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 36.56 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 -- -1.03288 -0.95393 -0.77797 -0.71715 -0.58525 Alpha occ. eigenvalues -- -0.57803 -0.49600 -0.48223 -0.43929 -0.43388 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00929 0.07330 0.16013 0.19178 0.20968 Alpha virt. eigenvalues -- 0.21262 0.21871 0.23051 0.23439 0.23458 Alpha virt. eigenvalues -- 0.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336380 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848684 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849087 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107957 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857891 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107957 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.857891 0.000000 0.000000 0.000000 8 C 0.000000 4.336381 0.000000 0.000000 9 H 0.000000 0.000000 0.848685 0.000000 10 H 0.000000 0.000000 0.000000 0.849087 Mulliken charges: 1 1 C -0.336380 2 H 0.151316 3 H 0.150913 4 C -0.107957 5 H 0.142109 6 C -0.107957 7 H 0.142109 8 C -0.336381 9 H 0.151315 10 H 0.150913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034152 4 C 0.034152 6 C 0.034152 8 C -0.034152 APT charges: 1 1 C -0.450613 2 H 0.188717 3 H 0.197416 4 C -0.071149 5 H 0.135635 6 C -0.071149 7 H 0.135635 8 C -0.450613 9 H 0.188717 10 H 0.197416 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064479 4 C 0.064487 6 C 0.064486 8 C -0.064480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0005 Tot= 0.0005 N-N= 7.005147751099D+01 E-N=-1.132128145528D+02 KE=-1.310182676265D+01 Exact polarizability: 75.815 13.242 27.035 -0.002 0.000 6.841 Approx polarizability: 48.582 9.943 19.202 -0.001 0.000 4.295 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6425 -2.2362 -0.0180 -0.0023 0.0006 3.1509 Low frequencies --- 52.5956 311.7554 483.4302 Diagonal vibrational polarizability: 1.9468411 1.7834260 6.2529358 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 -- 52.5956 311.7554 483.4302 Red. masses -- 2.2592 2.2616 1.1101 Frc consts -- 0.0037 0.1295 0.1529 IR Inten -- 0.0133 1.7344 7.4759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.06 0.14 0.00 0.00 0.00 0.03 2 1 0.00 0.00 0.45 -0.37 0.20 0.00 0.00 0.00 -0.40 3 1 0.00 0.00 0.18 0.12 0.42 0.00 0.00 0.00 0.53 4 6 0.00 0.00 -0.18 0.06 -0.17 0.00 0.00 0.00 -0.06 5 1 0.00 0.00 -0.46 0.20 -0.18 0.00 0.00 0.00 0.22 6 6 0.00 0.00 -0.18 0.06 -0.17 0.00 0.00 0.00 -0.06 7 1 0.00 0.00 -0.46 0.20 -0.18 0.00 0.00 0.00 0.22 8 6 0.00 0.00 0.16 -0.06 0.14 0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.45 -0.37 0.20 0.00 0.00 0.00 -0.40 10 1 0.00 0.00 0.18 0.12 0.42 0.00 0.00 0.00 0.53 4 5 6 A A A Frequencies -- 500.7944 686.0019 915.3713 Red. masses -- 2.9538 1.3007 1.5790 Frc consts -- 0.4365 0.3606 0.7795 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.00 0.00 0.00 -0.01 -0.11 0.07 0.00 2 1 0.52 -0.09 0.00 0.00 0.00 0.41 0.37 -0.06 0.00 3 1 0.06 -0.27 0.00 0.00 0.00 -0.56 -0.40 -0.41 0.00 4 6 0.12 0.16 0.00 0.00 0.00 0.12 -0.07 0.06 0.00 5 1 0.21 0.13 0.00 0.00 0.00 0.12 0.02 0.03 0.00 6 6 -0.12 -0.16 0.00 0.00 0.00 -0.12 0.07 -0.06 0.00 7 1 -0.21 -0.13 0.00 0.00 0.00 -0.12 -0.02 -0.03 0.00 8 6 -0.22 0.02 0.00 0.00 0.00 0.01 0.11 -0.07 0.00 9 1 -0.52 0.09 0.00 0.00 0.00 -0.41 -0.37 0.06 0.00 10 1 -0.06 0.27 0.00 0.00 0.00 0.56 0.40 0.41 0.00 7 8 9 A A A Frequencies -- 943.5376 981.3807 981.5721 Red. masses -- 1.1714 1.2764 1.4179 Frc consts -- 0.6144 0.7243 0.8049 IR Inten -- 30.8395 33.7039 0.1372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.04 -0.09 0.00 0.00 -0.01 -0.01 2 1 0.00 0.00 -0.22 -0.44 0.05 0.01 -0.03 0.00 -0.24 3 1 0.00 0.00 0.23 0.29 0.35 0.00 0.02 0.02 0.03 4 6 0.00 0.00 0.08 -0.01 0.05 -0.01 0.00 0.00 0.14 5 1 0.00 0.00 -0.63 -0.28 0.08 0.04 -0.02 0.01 -0.65 6 6 0.00 0.00 0.08 -0.01 0.05 0.01 0.00 0.00 -0.14 7 1 0.00 0.00 -0.63 -0.28 0.08 -0.04 -0.02 0.01 0.65 8 6 0.00 0.00 -0.03 0.04 -0.09 0.00 0.00 -0.01 0.01 9 1 0.00 0.00 -0.22 -0.44 0.05 -0.01 -0.03 0.00 0.24 10 1 0.00 0.00 0.23 0.29 0.35 0.00 0.02 0.02 -0.03 10 11 12 A A A Frequencies -- 1044.5103 1047.3947 1238.6730 Red. masses -- 1.3716 1.3137 2.7065 Frc consts -- 0.8817 0.8491 2.4467 IR Inten -- 0.0000 176.5199 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.12 -0.01 -0.08 0.00 2 1 0.00 0.00 -0.50 0.00 0.00 0.51 -0.53 0.06 0.00 3 1 0.00 0.00 -0.49 0.00 0.00 0.46 -0.01 0.00 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.03 -0.10 0.25 0.00 5 1 0.00 0.00 0.02 0.00 0.00 0.09 -0.29 0.23 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.03 0.10 -0.25 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.09 0.29 -0.23 0.00 8 6 0.00 0.00 -0.12 0.00 0.00 -0.12 0.01 0.08 0.00 9 1 0.00 0.00 0.50 0.00 0.00 0.51 0.53 -0.06 0.00 10 1 0.00 0.00 0.49 0.00 0.00 0.46 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 1277.6005 1283.1133 1329.4225 Red. masses -- 1.0567 1.1927 1.0531 Frc consts -- 1.0163 1.1569 1.0966 IR Inten -- 0.0000 2.6853 29.5063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.01 -0.06 0.00 0.03 0.01 0.00 2 1 -0.23 0.00 0.00 -0.10 -0.03 0.00 -0.50 0.11 0.00 3 1 -0.07 -0.11 0.00 0.08 0.11 0.00 -0.26 -0.41 0.00 4 6 -0.01 0.01 0.00 -0.05 0.05 0.00 0.03 0.02 0.00 5 1 0.65 -0.10 0.00 0.68 -0.06 0.00 0.06 0.01 0.00 6 6 0.01 -0.01 0.00 -0.05 0.05 0.00 0.03 0.02 0.00 7 1 -0.65 0.10 0.00 0.68 -0.06 0.00 0.06 0.01 0.00 8 6 0.02 0.04 0.00 -0.01 -0.06 0.00 0.03 0.01 0.00 9 1 0.23 0.00 0.00 -0.10 -0.03 0.00 -0.50 0.11 0.00 10 1 0.07 0.11 0.00 0.08 0.11 0.00 -0.26 -0.41 0.00 16 17 18 A A A Frequencies -- 1352.2447 1765.7706 1785.7315 Red. masses -- 1.2858 8.7581 9.1940 Frc consts -- 1.3853 16.0890 17.2738 IR Inten -- 0.0000 5.9081 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 -0.39 -0.15 0.00 0.34 0.15 0.00 2 1 0.41 -0.13 0.00 0.01 -0.23 0.00 0.00 0.22 0.00 3 1 0.27 0.45 0.00 -0.18 0.16 0.00 0.14 -0.11 0.00 4 6 -0.07 0.05 0.00 0.40 0.14 0.00 -0.48 -0.10 0.00 5 1 0.17 0.00 0.00 0.02 0.19 0.00 0.09 -0.20 0.00 6 6 0.07 -0.05 0.00 0.40 0.14 0.00 0.48 0.10 0.00 7 1 -0.17 0.00 0.00 0.02 0.19 0.00 -0.09 0.20 0.00 8 6 0.06 0.04 0.00 -0.39 -0.15 0.00 -0.34 -0.15 0.00 9 1 -0.41 0.13 0.00 0.01 -0.23 0.00 0.00 -0.22 0.00 10 1 -0.27 -0.45 0.00 -0.18 0.16 0.00 -0.14 0.11 0.00 19 20 21 A A A Frequencies -- 2721.2097 2723.2177 2742.2719 Red. masses -- 1.0766 1.0865 1.0824 Frc consts -- 4.6970 4.7474 4.7960 IR Inten -- 0.0000 60.6563 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 0.05 0.00 0.01 -0.04 0.00 2 1 0.10 0.39 0.00 -0.12 -0.46 0.00 0.08 0.29 0.00 3 1 -0.33 0.19 0.00 0.38 -0.22 0.00 -0.26 0.15 0.00 4 6 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 5 1 -0.06 -0.43 0.00 0.04 0.28 0.00 0.09 0.55 0.00 6 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 7 1 0.06 0.43 0.00 0.04 0.28 0.00 -0.09 -0.56 0.00 8 6 -0.02 0.04 0.00 -0.02 0.05 0.00 -0.01 0.04 0.00 9 1 -0.10 -0.39 0.00 -0.12 -0.45 0.00 -0.08 -0.29 0.00 10 1 0.33 -0.19 0.00 0.38 -0.22 0.00 0.26 -0.15 0.00 22 23 24 A A A Frequencies -- 2760.3295 2785.7405 2790.9548 Red. masses -- 1.0859 1.0556 1.0546 Frc consts -- 4.8750 4.8266 4.8399 IR Inten -- 135.6016 306.0230 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 2 1 0.04 0.12 0.00 -0.10 -0.50 0.00 0.09 0.49 0.00 3 1 -0.22 0.14 0.00 -0.40 0.27 0.00 0.42 -0.28 0.00 4 6 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.09 0.64 0.00 -0.02 -0.09 0.00 0.00 0.01 0.00 6 6 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.09 0.64 0.00 -0.02 -0.09 0.00 0.00 -0.01 0.00 8 6 0.02 -0.02 0.00 0.04 0.02 0.00 0.04 0.02 0.00 9 1 0.04 0.12 0.00 -0.10 -0.50 0.00 -0.09 -0.49 0.00 10 1 -0.22 0.14 0.00 -0.40 0.27 0.00 -0.42 0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 43.15339 406.58961 449.74299 X 0.99998 0.00672 -0.00001 Y -0.00672 0.99998 0.00002 Z 0.00001 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.00711 0.21303 0.19259 Rotational constants (GHZ): 41.82154 4.43873 4.01283 Zero-point vibrational energy 206383.5 (Joules/Mol) 49.32684 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.67 448.55 695.55 720.53 987.00 (Kelvin) 1317.01 1357.54 1411.99 1412.26 1502.82 1506.97 1782.17 1838.18 1846.11 1912.74 1945.58 2540.55 2569.27 3915.21 3918.10 3945.51 3971.49 4008.05 4015.56 Zero-point correction= 0.078607 (Hartree/Particle) Thermal correction to Energy= 0.083552 Thermal correction to Enthalpy= 0.084496 Thermal correction to Gibbs Free Energy= 0.051251 Sum of electronic and zero-point Energies= 0.124156 Sum of electronic and thermal Energies= 0.129101 Sum of electronic and thermal Enthalpies= 0.130045 Sum of electronic and thermal Free Energies= 0.096800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.430 16.173 69.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.583 Vibrational 50.652 10.211 8.504 Vibration 1 0.596 1.977 4.717 Vibration 2 0.700 1.651 1.353 Vibration 3 0.840 1.287 0.701 Vibration 4 0.856 1.248 0.656 Q Log10(Q) Ln(Q) Total Bot 0.266925D-23 -23.573610 -54.280244 Total V=0 0.382974D+13 12.583169 28.973817 Vib (Bot) 0.537481D-35 -35.269636 -81.211339 Vib (Bot) 1 0.392941D+01 0.594328 1.368490 Vib (Bot) 2 0.605924D+00 -0.217582 -0.501002 Vib (Bot) 3 0.344939D+00 -0.462258 -1.064388 Vib (Bot) 4 0.327953D+00 -0.484188 -1.114884 Vib (V=0) 0.771157D+01 0.887143 2.042722 Vib (V=0) 1 0.446110D+01 0.649442 1.495395 Vib (V=0) 2 0.128558D+01 0.109101 0.251214 Vib (V=0) 3 0.110744D+01 0.044320 0.102051 Vib (V=0) 4 0.109796D+01 0.040586 0.093452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.317991D+05 4.502414 10.367192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014306 0.000007639 0.000030265 2 1 -0.000000266 0.000002770 -0.000013667 3 1 -0.000005745 0.000002449 -0.000012621 4 6 -0.000037797 -0.000034916 0.000017908 5 1 0.000002403 0.000010141 -0.000010146 6 6 0.000039496 0.000034987 -0.000022406 7 1 -0.000003083 -0.000009567 0.000002694 8 6 -0.000015126 -0.000008133 0.000015190 9 1 0.000000117 -0.000002846 -0.000005468 10 1 0.000005695 -0.000002523 -0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039496 RMS 0.000017080 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026996 RMS 0.000008721 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 --- 0.00061 0.01871 0.02067 0.02582 0.02747 Eigenvalues --- 0.04621 0.04721 0.08593 0.08596 0.10538 Eigenvalues --- 0.10693 0.11290 0.11423 0.14119 0.14602 Eigenvalues --- 0.26862 0.26901 0.27642 0.27674 0.28120 Eigenvalues --- 0.28168 0.42950 0.77457 0.78535 Angle between quadratic step and forces= 63.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019928 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04204 0.00000 0.00000 -0.00001 -0.00001 2.04202 R2 2.04194 0.00001 0.00000 0.00003 0.00003 2.04196 R3 2.52232 -0.00002 0.00000 -0.00003 -0.00003 2.52229 R4 2.06637 0.00001 0.00000 0.00003 0.00003 2.06641 R5 2.77562 0.00003 0.00000 0.00008 0.00008 2.77570 R6 2.06638 0.00001 0.00000 0.00003 0.00003 2.06641 R7 2.52232 -0.00002 0.00000 -0.00004 -0.00004 2.52229 R8 2.04204 0.00000 0.00000 -0.00001 -0.00001 2.04202 R9 2.04194 0.00001 0.00000 0.00003 0.00003 2.04196 A1 1.97246 0.00000 0.00000 0.00002 0.00002 1.97247 A2 2.16237 0.00000 0.00000 0.00001 0.00001 2.16238 A3 2.14836 0.00000 0.00000 -0.00003 -0.00003 2.14833 A4 2.11438 0.00000 0.00000 0.00006 0.00006 2.11443 A5 2.14743 0.00001 0.00000 0.00004 0.00004 2.14748 A6 2.02138 -0.00001 0.00000 -0.00010 -0.00010 2.02128 A7 2.02138 -0.00001 0.00000 -0.00010 -0.00010 2.02128 A8 2.14744 0.00001 0.00000 0.00004 0.00004 2.14748 A9 2.11437 0.00000 0.00000 0.00006 0.00006 2.11443 A10 2.16237 0.00000 0.00000 0.00001 0.00001 2.16238 A11 2.14836 0.00000 0.00000 -0.00003 -0.00003 2.14833 A12 1.97245 0.00000 0.00000 0.00002 0.00002 1.97247 D1 -3.14122 -0.00002 0.00000 -0.00038 -0.00038 3.14159 D2 0.00016 -0.00001 0.00000 -0.00016 -0.00016 0.00000 D3 -0.00007 0.00001 0.00000 0.00007 0.00007 0.00000 D4 3.14130 0.00002 0.00000 0.00029 0.00029 3.14159 D5 -0.00026 -0.00001 0.00000 0.00026 0.00026 0.00000 D6 3.14116 0.00000 0.00000 0.00043 0.00043 3.14159 D7 3.14112 0.00000 0.00000 0.00047 0.00047 3.14159 D8 -0.00064 0.00001 0.00000 0.00064 0.00064 0.00000 D9 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D10 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D11 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D12 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000637 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.242150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0805 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3348 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4688 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3348 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0805 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0134 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8944 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0922 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.1448 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.0388 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8164 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.8165 -DE/DX = 0.0 ! ! A8 A(4,6,8) 123.0391 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.1444 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8945 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0922 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.0133 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0216 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0089 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0041 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9832 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.0148 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 179.9752 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 179.9731 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -0.0369 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0136 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.9959 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0031 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.0064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C4H6|ZL8215|28-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.2822803664,0.7692307902,-0.3533264089|H,-3.86 59939114,-0.2279645589,-0.3522104529|H,-5.3628051398,0.7759237422,-0.3 546131174|C,-3.5466087605,1.8829434077,-0.3526957304|H,-4.0157797269,2 .8706539356,-0.3535370371|C,-2.0778530864,1.8724778589,-0.3505861271|H ,-1.6086804384,0.8847664929,-0.3492826233|C,-1.3421747076,2.9861869725 ,-0.3504401648|H,-1.7584539717,3.983385057,-0.3516343211|H,-0.26165011 1,2.9794880119,-0.3489537269||Version=EM64W-G09RevD.01|State=1-A|HF=0. 0455489|RMSD=1.387e-009|RMSF=1.708e-005|ZeroPoint=0.0786073|Thermal=0. 0835518|Dipole=0.0000006,-0.0000013,0.0002135|DipoleDeriv=-0.5188496,- 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UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 10:34:00 2017.