Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8036. 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 06-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Tr ansition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3335 -0.86579 0.0184 H 1.88733 0.0622 0.1058 H 1.96874 -1.73967 -0.0253 C 0. -0.93516 -0.0299 H -0.5039 -1.90709 -0.115 C -0.90949 0.21762 0.0299 H -1.97199 -0.04627 0.115 C -0.5317 1.49837 -0.0184 H 0.4997 1.82104 -0.1058 H -1.23376 2.31953 0.0253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 estimate D2E/DX2 ! ! R2 R(1,3) 1.0812 estimate D2E/DX2 ! ! R3 R(1,4) 1.3362 estimate D2E/DX2 ! ! R4 R(4,5) 1.0981 estimate D2E/DX2 ! ! R5 R(4,6) 1.4696 estimate D2E/DX2 ! ! R6 R(6,7) 1.0981 estimate D2E/DX2 ! ! R7 R(6,8) 1.3362 estimate D2E/DX2 ! ! R8 R(8,9) 1.0842 estimate D2E/DX2 ! ! R9 R(8,10) 1.0813 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2603 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8577 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.882 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.4453 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.131 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.4228 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.4227 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.1306 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.4458 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.8574 estimate D2E/DX2 ! ! A11 A(6,8,10) 122.8821 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2605 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.7601 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.1363 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1638 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.7876 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -171.996 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 8.3601 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 7.6479 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -171.996 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -0.1362 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 179.7876 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.7602 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.1637 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333500 -0.865792 0.018400 2 1 0 1.887333 0.062203 0.105800 3 1 0 1.968738 -1.739671 -0.025300 4 6 0 0.000000 -0.935155 -0.029900 5 1 0 -0.503901 -1.907092 -0.115000 6 6 0 -0.909485 0.217621 0.029900 7 1 0 -1.971993 -0.046270 0.115000 8 6 0 -0.531702 1.498370 -0.018400 9 1 0 0.499701 1.821035 -0.105800 10 1 0 -1.233759 2.319533 0.025300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084225 0.000000 3 H 1.081250 1.808470 0.000000 4 C 1.336176 2.138963 2.126781 0.000000 5 H 2.116162 3.105620 2.479923 1.098098 0.000000 6 C 2.490963 2.802161 3.481121 1.469568 2.167925 7 H 3.406939 3.860861 4.291463 2.167918 2.381355 8 C 3.011577 2.815978 4.091107 2.490960 3.406945 9 H 2.815970 2.250286 3.852684 2.802150 3.860859 10 H 4.091108 3.852692 5.170656 3.481121 4.291472 6 7 8 9 10 6 C 0.000000 7 H 1.098091 0.000000 8 C 1.336178 2.116163 0.000000 9 H 2.138961 3.105616 1.084225 0.000000 10 H 2.126784 2.479931 1.081250 1.808472 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 -1.505639 -0.510645 0.021202 2 1 0 -1.119963 -1.520241 0.107885 3 1 0 -2.585247 -0.468087 -0.020488 4 6 0 -0.734229 0.579226 -0.028533 5 1 0 -1.185326 1.576839 -0.112794 6 6 0 0.734231 0.579229 0.028533 7 1 0 1.185320 1.576838 0.112794 8 6 0 1.505639 -0.510646 -0.021202 9 1 0 1.119955 -1.520239 -0.107885 10 1 0 2.585247 -0.468093 0.020488 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6362335 5.8589829 4.5699739 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845245557260 -0.964979232697 0.040066722665 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.116422974983 -2.872839511524 0.203872558622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.885407965997 -0.884556806274 -0.038717209885 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.387491473027 1.094578614908 -0.053920449275 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.239942077198 2.979793336879 -0.213149805485 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.387495831139 1.094583947491 0.053920437204 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.239929705696 2.979791040357 0.213149817735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.845245594265 -0.964980878172 -0.040066719244 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.116407782513 -2.872834536078 -0.203872519955 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.885409159262 -0.884568232539 0.038717210864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 70.6580093469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469131415579E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.03281 -0.93898 -0.80792 -0.67575 -0.61975 Alpha occ. eigenvalues -- -0.54993 -0.52095 -0.45675 -0.43890 -0.43546 Alpha occ. eigenvalues -- -0.35155 Alpha virt. eigenvalues -- 0.01149 0.07360 0.16138 0.18973 0.21238 Alpha virt. eigenvalues -- 0.21558 0.21576 0.22951 0.23266 0.23367 Alpha virt. eigenvalues -- 0.24392 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03281 -0.93898 -0.80792 -0.67575 -0.61975 1 1 C 1S 0.37212 0.47552 0.36590 -0.23668 0.05315 2 1PX 0.11231 0.02011 -0.09168 0.13489 -0.36308 3 1PY 0.10783 0.10616 -0.13950 0.32820 0.13917 4 1PZ -0.00430 -0.00557 0.00381 -0.02271 -0.01702 5 2 H 1S 0.15041 0.16740 0.23306 -0.26237 -0.14247 6 3 H 1S 0.12415 0.21239 0.21855 -0.19423 0.26222 7 4 C 1S 0.50469 0.32719 -0.29161 0.30691 -0.00931 8 1PX 0.05707 -0.22296 -0.22270 -0.16480 -0.30652 9 1PY -0.09677 -0.10801 -0.24342 0.13880 0.30582 10 1PZ 0.00766 0.00272 0.00240 -0.02375 -0.02129 11 5 H 1S 0.17844 0.14356 -0.20557 0.26421 0.26194 12 6 C 1S 0.50469 -0.32719 -0.29161 -0.30691 -0.00931 13 1PX -0.05707 -0.22296 0.22270 -0.16481 0.30652 14 1PY -0.09677 0.10800 -0.24342 -0.13881 0.30582 15 1PZ -0.00766 0.00272 -0.00240 -0.02375 0.02129 16 7 H 1S 0.17844 -0.14356 -0.20557 -0.26422 0.26193 17 8 C 1S 0.37212 -0.47552 0.36590 0.23668 0.05315 18 1PX -0.11231 0.02011 0.09168 0.13488 0.36308 19 1PY 0.10783 -0.10616 -0.13950 -0.32820 0.13916 20 1PZ 0.00430 -0.00557 -0.00381 -0.02271 0.01702 21 9 H 1S 0.15041 -0.16740 0.23307 0.26236 -0.14246 22 10 H 1S 0.12415 -0.21239 0.21855 0.19423 0.26223 6 7 8 9 10 O O O O O Eigenvalues -- -0.54993 -0.52095 -0.45675 -0.43890 -0.43546 1 1 C 1S -0.01634 0.04018 -0.03280 -0.00241 -0.01573 2 1PX 0.11954 0.49337 0.11907 -0.32766 -0.02550 3 1PY 0.44496 -0.02909 -0.39135 0.11938 -0.03198 4 1PZ -0.03224 0.04260 -0.03683 -0.02200 0.43471 5 2 H 1S -0.28168 0.15101 0.28776 -0.20869 0.03695 6 3 H 1S -0.08543 -0.33663 -0.12256 0.27476 -0.00301 7 4 C 1S 0.00995 0.04942 0.08281 0.05054 0.01371 8 1PX -0.29610 0.01181 0.00882 0.42181 -0.02125 9 1PY -0.31340 -0.28639 0.33941 -0.14887 0.11468 10 1PZ 0.00057 0.05812 -0.12322 0.02107 0.53770 11 5 H 1S -0.11736 -0.16796 0.30834 -0.23619 0.06942 12 6 C 1S 0.00995 -0.04942 -0.08280 0.05055 -0.01371 13 1PX 0.29610 0.01181 0.00880 -0.42181 -0.02123 14 1PY -0.31340 0.28639 -0.33942 -0.14886 -0.11467 15 1PZ -0.00057 0.05812 -0.12322 -0.02103 0.53770 16 7 H 1S -0.11736 0.16796 -0.30835 -0.23618 -0.06941 17 8 C 1S -0.01634 -0.04018 0.03280 -0.00241 0.01573 18 1PX -0.11954 0.49337 0.11909 0.32765 -0.02552 19 1PY 0.44497 0.02909 0.39135 0.11936 0.03197 20 1PZ 0.03224 0.04260 -0.03683 0.02203 0.43471 21 9 H 1S -0.28168 -0.15101 -0.28777 -0.20868 -0.03694 22 10 H 1S -0.08543 0.33663 0.12257 0.27476 0.00300 11 12 13 14 15 O V V V V Eigenvalues -- -0.35155 0.01149 0.07360 0.16138 0.18973 1 1 C 1S 0.00463 0.00438 0.00706 -0.00926 -0.08742 2 1PX -0.01429 -0.01618 0.02045 0.14134 -0.01898 3 1PY 0.04507 0.04644 -0.02174 -0.00643 -0.31856 4 1PZ 0.56288 0.55295 -0.42437 0.00598 0.01571 5 2 H 1S -0.00112 0.00027 0.00069 -0.09350 -0.24478 6 3 H 1S -0.00234 -0.00112 -0.00199 0.22207 0.08029 7 4 C 1S -0.00143 -0.00134 -0.00199 0.27619 -0.02808 8 1PX -0.01363 0.01655 -0.01831 0.58421 -0.01174 9 1PY 0.01971 -0.03063 0.04330 -0.02326 -0.39896 10 1PZ 0.42451 -0.43645 0.56266 0.02261 0.04149 11 5 H 1S -0.01089 -0.00981 -0.01307 0.05629 0.40263 12 6 C 1S -0.00143 0.00134 -0.00199 -0.27619 -0.02806 13 1PX 0.01363 0.01655 0.01831 0.58421 0.01175 14 1PY 0.01971 0.03063 0.04330 0.02326 -0.39895 15 1PZ -0.42451 -0.43646 -0.56266 0.02261 -0.04149 16 7 H 1S -0.01089 0.00981 -0.01307 -0.05629 0.40260 17 8 C 1S 0.00463 -0.00438 0.00706 0.00926 -0.08743 18 1PX 0.01429 -0.01618 -0.02045 0.14134 0.01899 19 1PY 0.04507 -0.04644 -0.02174 0.00643 -0.31856 20 1PZ -0.56288 0.55295 0.42436 0.00598 -0.01571 21 9 H 1S -0.00112 -0.00027 0.00069 0.09350 -0.24477 22 10 H 1S -0.00234 0.00112 -0.00199 -0.22207 0.08029 16 17 18 19 20 V V V V V Eigenvalues -- 0.21238 0.21558 0.21576 0.22951 0.23266 1 1 C 1S 0.13412 -0.16082 0.12460 0.41650 -0.18881 2 1PX 0.16417 -0.16407 0.44762 -0.04922 0.37710 3 1PY -0.08036 -0.43112 0.09332 -0.18797 -0.07778 4 1PZ 0.01415 0.02821 0.01121 0.01274 0.01843 5 2 H 1S -0.25814 -0.22077 -0.18131 -0.39806 -0.06072 6 3 H 1S 0.05989 -0.00161 0.33222 -0.31506 0.46047 7 4 C 1S -0.35068 0.29604 -0.25998 -0.00135 -0.04299 8 1PX 0.01012 -0.15368 0.16302 0.02595 -0.23899 9 1PY -0.21926 -0.31574 0.16864 0.14555 0.13042 10 1PZ 0.01094 0.00997 -0.01064 -0.01426 -0.01664 11 5 H 1S 0.45489 -0.01576 0.09903 -0.09391 -0.15438 12 6 C 1S 0.35064 -0.29658 -0.25941 -0.00134 0.04301 13 1PX 0.01009 -0.15402 -0.16270 -0.02597 -0.23896 14 1PY 0.21930 0.31608 0.16796 0.14554 -0.13044 15 1PZ 0.01094 0.00999 0.01061 0.01426 -0.01664 16 7 H 1S -0.45488 0.01598 0.09905 -0.09390 0.15437 17 8 C 1S -0.13410 0.16108 0.12428 0.41651 0.18875 18 1PX 0.16412 -0.16499 -0.44729 0.04926 0.37708 19 1PY 0.08040 0.43132 0.09242 -0.18796 0.07777 20 1PZ 0.01415 0.02819 -0.01128 -0.01274 0.01843 21 9 H 1S 0.25815 0.22039 -0.18180 -0.39805 0.06075 22 10 H 1S -0.05986 0.00230 0.33222 -0.31511 -0.46042 21 22 V V Eigenvalues -- 0.23367 0.24392 1 1 C 1S 0.16692 0.36783 2 1PX -0.14792 0.08187 3 1PY 0.29894 -0.15915 4 1PZ -0.02643 0.01344 5 2 H 1S 0.16896 -0.41041 6 3 H 1S -0.26296 -0.15461 7 4 C 1S -0.29879 0.01947 8 1PX 0.24441 0.00165 9 1PY -0.08085 0.30384 10 1PZ 0.01447 -0.01554 11 5 H 1S 0.32667 -0.21725 12 6 C 1S -0.29879 -0.01949 13 1PX -0.24443 0.00163 14 1PY -0.08085 -0.30385 15 1PZ -0.01447 -0.01554 16 7 H 1S 0.32669 0.21728 17 8 C 1S 0.16696 -0.36782 18 1PX 0.14794 0.08188 19 1PY 0.29893 0.15917 20 1PZ 0.02643 0.01345 21 9 H 1S 0.16892 0.41042 22 10 H 1S -0.26301 0.15460 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12110 2 1PX -0.03665 1.10309 3 1PY -0.05179 -0.05185 1.07748 4 1PZ 0.00177 0.00606 -0.00749 1.02274 5 2 H 1S 0.55305 0.31555 -0.74590 0.06527 0.84794 6 3 H 1S 0.55667 -0.80807 0.06146 -0.03337 -0.00144 7 4 C 1S 0.32463 0.30664 0.41076 -0.01828 0.00394 8 1PX -0.27856 -0.10917 -0.33664 -0.01472 0.01039 9 1PY -0.42381 -0.35162 -0.36865 0.08272 0.01727 10 1PZ 0.01867 -0.01478 0.08252 0.96018 -0.00083 11 5 H 1S -0.00936 -0.00419 -0.02516 0.00341 0.08923 12 6 C 1S -0.00336 -0.02086 0.00604 -0.00317 -0.02025 13 1PX 0.01257 0.03198 0.01316 -0.00156 0.02740 14 1PY 0.01081 -0.00261 0.00765 -0.00768 0.00061 15 1PZ 0.00066 0.00332 0.00481 0.00496 0.00030 16 7 H 1S 0.03953 0.03338 0.03903 -0.01604 0.00664 17 8 C 1S -0.01919 -0.01248 0.00831 0.00653 0.00206 18 1PX 0.01248 0.00429 -0.00308 0.00341 -0.01233 19 1PY 0.00831 0.00308 -0.01856 0.02760 0.00022 20 1PZ -0.00653 0.00341 -0.02760 -0.25198 0.00242 21 9 H 1S 0.00206 0.01233 0.00022 -0.00242 0.03259 22 10 H 1S 0.00664 0.00204 -0.00516 -0.00174 -0.00264 6 7 8 9 10 6 3 H 1S 0.85184 7 4 C 1S -0.01484 1.10644 8 1PX -0.00215 -0.01503 0.98026 9 1PY 0.01073 0.06284 -0.03388 1.04844 10 1PZ -0.00051 -0.00506 0.00169 -0.00635 0.97885 11 5 H 1S -0.02244 0.56145 -0.33069 0.73299 -0.06136 12 6 C 1S 0.05295 0.26351 0.47500 -0.02831 0.02038 13 1PX -0.07919 -0.47500 -0.67009 0.02739 -0.03573 14 1PY -0.00752 -0.02831 -0.02739 0.08321 -0.00476 15 1PZ -0.00304 -0.02038 -0.03573 0.00476 0.25418 16 7 H 1S -0.01328 -0.02354 -0.02551 0.00543 0.00391 17 8 C 1S 0.00664 -0.00336 -0.01257 0.01081 -0.00066 18 1PX -0.00204 0.02086 0.03198 0.00261 0.00332 19 1PY -0.00516 0.00604 -0.01316 0.00765 -0.00481 20 1PZ 0.00174 0.00317 -0.00156 0.00768 0.00496 21 9 H 1S -0.00264 -0.02025 -0.02740 0.00060 -0.00030 22 10 H 1S 0.00711 0.05295 0.07919 -0.00752 0.00304 11 12 13 14 15 11 5 H 1S 0.86183 12 6 C 1S -0.02354 1.10644 13 1PX 0.02551 0.01503 0.98026 14 1PY 0.00543 0.06284 0.03388 1.04844 15 1PZ -0.00391 0.00506 0.00169 0.00635 0.97885 16 7 H 1S -0.01228 0.56145 0.33069 0.73299 0.06136 17 8 C 1S 0.03953 0.32463 0.27856 -0.42381 -0.01867 18 1PX -0.03338 -0.30663 -0.10917 0.35162 -0.01478 19 1PY 0.03903 0.41076 0.33664 -0.36866 -0.08252 20 1PZ 0.01604 0.01828 -0.01472 -0.08272 0.96018 21 9 H 1S 0.00664 0.00394 -0.01039 0.01727 0.00083 22 10 H 1S -0.01329 -0.01484 0.00215 0.01073 0.00051 16 17 18 19 20 16 7 H 1S 0.86183 17 8 C 1S -0.00936 1.12110 18 1PX 0.00419 0.03665 1.10309 19 1PY -0.02516 -0.05179 0.05185 1.07748 20 1PZ -0.00341 -0.00177 0.00606 0.00749 1.02274 21 9 H 1S 0.08923 0.55305 -0.31555 -0.74590 -0.06527 22 10 H 1S -0.02244 0.55667 0.80807 0.06145 0.03337 21 22 21 9 H 1S 0.84794 22 10 H 1S -0.00144 0.85184 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12110 2 1PX 0.00000 1.10309 3 1PY 0.00000 0.00000 1.07748 4 1PZ 0.00000 0.00000 0.00000 1.02274 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84794 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85184 7 4 C 1S 0.00000 1.10644 8 1PX 0.00000 0.00000 0.98026 9 1PY 0.00000 0.00000 0.00000 1.04844 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97885 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86183 12 6 C 1S 0.00000 1.10644 13 1PX 0.00000 0.00000 0.98026 14 1PY 0.00000 0.00000 0.00000 1.04844 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97885 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86183 17 8 C 1S 0.00000 1.12110 18 1PX 0.00000 0.00000 1.10309 19 1PY 0.00000 0.00000 0.00000 1.07748 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02274 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84794 22 10 H 1S 0.00000 0.85184 Gross orbital populations: 1 1 1 C 1S 1.12110 2 1PX 1.10309 3 1PY 1.07748 4 1PZ 1.02274 5 2 H 1S 0.84794 6 3 H 1S 0.85184 7 4 C 1S 1.10644 8 1PX 0.98026 9 1PY 1.04844 10 1PZ 0.97885 11 5 H 1S 0.86183 12 6 C 1S 1.10644 13 1PX 0.98026 14 1PY 1.04844 15 1PZ 0.97885 16 7 H 1S 0.86183 17 8 C 1S 1.12110 18 1PX 1.10309 19 1PY 1.07748 20 1PZ 1.02274 21 9 H 1S 0.84794 22 10 H 1S 0.85184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324402 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847941 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851837 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113990 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861830 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113990 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 0.861831 0.000000 0.000000 0.000000 8 C 0.000000 4.324401 0.000000 0.000000 9 H 0.000000 0.000000 0.847941 0.000000 10 H 0.000000 0.000000 0.000000 0.851837 Mulliken charges: 1 1 C -0.324402 2 H 0.152059 3 H 0.148163 4 C -0.113990 5 H 0.138170 6 C -0.113990 7 H 0.138169 8 C -0.324401 9 H 0.152059 10 H 0.148163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024180 4 C 0.024180 6 C 0.024180 8 C -0.024179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0785 Z= 0.0000 Tot= 0.0785 N-N= 7.065800934686D+01 E-N=-1.144592097899D+02 KE=-1.310545769183D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032808 -1.013016 2 O -0.938980 -0.916936 3 O -0.807925 -0.794215 4 O -0.675749 -0.665795 5 O -0.619750 -0.583645 6 O -0.549925 -0.481887 7 O -0.520953 -0.489763 8 O -0.456754 -0.444269 9 O -0.438904 -0.426550 10 O -0.435459 -0.401651 11 O -0.351555 -0.335002 12 V 0.011488 -0.246581 13 V 0.073604 -0.205391 14 V 0.161375 -0.165173 15 V 0.189734 -0.193875 16 V 0.212384 -0.228553 17 V 0.215576 -0.130583 18 V 0.215758 -0.164470 19 V 0.229506 -0.221418 20 V 0.232658 -0.178770 21 V 0.233674 -0.180126 22 V 0.243916 -0.192260 Total kinetic energy from orbitals=-1.310545769183D+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 -0.000540974 0.000504173 -0.000001800 2 1 -0.001052982 -0.001649003 -0.000071441 3 1 -0.000106356 0.000587988 0.000030460 4 6 0.000007778 -0.000181593 0.000177089 5 1 0.000853185 0.001802248 0.000033209 6 6 -0.000170611 0.000051829 -0.000177369 7 1 0.001947958 0.000410181 -0.000032988 8 6 0.000363370 -0.000645275 0.000001900 9 1 -0.001848673 -0.000639927 0.000071422 10 1 0.000547304 -0.000240622 -0.000030482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947958 RMS 0.000764756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989274 RMS 0.000870660 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01168 0.02099 0.02099 0.02933 0.02933 Eigenvalues --- 0.02933 0.02933 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33893 0.33894 0.35489 0.35489 0.35792 Eigenvalues --- 0.35844 0.35844 0.58070 0.58070 RFO step: Lambda=-7.35745094D-05 EMin= 1.16849814D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00721920 RMS(Int)= 0.00002282 Iteration 2 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04889 -0.00196 0.00000 -0.00551 -0.00551 2.04338 R2 2.04327 -0.00054 0.00000 -0.00150 -0.00150 2.04176 R3 2.52501 -0.00173 0.00000 -0.00297 -0.00297 2.52203 R4 2.07510 -0.00199 0.00000 -0.00587 -0.00587 2.06924 R5 2.77708 -0.00136 0.00000 -0.00380 -0.00380 2.77328 R6 2.07509 -0.00199 0.00000 -0.00586 -0.00586 2.06923 R7 2.52501 -0.00173 0.00000 -0.00298 -0.00298 2.52203 R8 2.04889 -0.00195 0.00000 -0.00551 -0.00551 2.04338 R9 2.04327 -0.00054 0.00000 -0.00150 -0.00150 2.04176 A1 1.97676 -0.00014 0.00000 -0.00085 -0.00085 1.97591 A2 2.16172 -0.00026 0.00000 -0.00162 -0.00162 2.16011 A3 2.14469 0.00039 0.00000 0.00247 0.00246 2.14716 A4 2.10217 -0.00012 0.00000 -0.00044 -0.00044 2.10173 A5 2.18395 0.00040 0.00000 0.00180 0.00180 2.18575 A6 1.99705 -0.00027 0.00000 -0.00136 -0.00136 1.99570 A7 1.99705 -0.00027 0.00000 -0.00135 -0.00135 1.99570 A8 2.18394 0.00040 0.00000 0.00180 0.00180 2.18574 A9 2.10218 -0.00013 0.00000 -0.00044 -0.00044 2.10173 A10 2.16172 -0.00026 0.00000 -0.00161 -0.00162 2.16010 A11 2.14470 0.00039 0.00000 0.00246 0.00246 2.14716 A12 1.97677 -0.00014 0.00000 -0.00085 -0.00085 1.97592 D1 -3.13741 0.00006 0.00000 0.00173 0.00173 -3.13567 D2 -0.00238 0.00009 0.00000 0.00323 0.00323 0.00085 D3 0.00286 -0.00001 0.00000 -0.00047 -0.00047 0.00238 D4 3.13789 0.00002 0.00000 0.00102 0.00102 3.13891 D5 -3.00190 0.00013 0.00000 0.01077 0.01077 -2.99112 D6 0.14591 0.00010 0.00000 0.00936 0.00936 0.15527 D7 0.13348 0.00016 0.00000 0.01219 0.01219 0.14567 D8 -3.00190 0.00013 0.00000 0.01077 0.01077 -2.99112 D9 -0.00238 0.00009 0.00000 0.00323 0.00323 0.00085 D10 3.13789 0.00002 0.00000 0.00102 0.00102 3.13891 D11 -3.13741 0.00006 0.00000 0.00173 0.00173 -3.13567 D12 0.00286 -0.00001 0.00000 -0.00047 -0.00047 0.00238 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.019035 0.001800 NO RMS Displacement 0.007213 0.001200 NO Predicted change in Energy=-3.681285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332689 -0.866809 0.020374 2 1 0 1.885061 0.057853 0.115873 3 1 0 1.968011 -1.739479 -0.026450 4 6 0 0.000741 -0.933216 -0.031276 5 1 0 -0.502983 -1.901126 -0.123047 6 6 0 -0.907425 0.217890 0.031276 7 1 0 -1.965982 -0.046763 0.123047 8 6 0 -0.532878 1.497816 -0.020374 9 1 0 0.494941 1.819839 -0.115873 10 1 0 -1.233742 2.318778 0.026449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.080454 1.804865 0.000000 4 C 1.334602 2.134135 2.126085 0.000000 5 H 2.111889 3.097973 2.478160 1.094993 0.000000 6 C 2.488935 2.798347 3.478902 1.467557 2.162780 7 H 3.400624 3.852470 4.285317 2.162779 2.374782 8 C 3.012217 2.817532 4.090790 2.488932 3.400624 9 H 2.817527 2.256266 3.853139 2.798340 3.852465 10 H 4.090790 3.853143 5.169475 3.478900 4.285318 6 7 8 9 10 6 C 0.000000 7 H 1.094991 0.000000 8 C 1.334602 2.111889 0.000000 9 H 2.134134 3.097972 1.081311 0.000000 10 H 2.126085 2.478162 1.080454 1.804866 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 -1.505941 -0.509206 0.022514 2 1 0 -1.122004 -1.515590 0.117467 3 1 0 -2.584638 -0.467462 -0.022778 4 6 0 -0.733154 0.577616 -0.030234 5 1 0 -1.181171 1.572596 -0.121369 6 6 0 0.733157 0.577617 0.030234 7 1 0 1.181173 1.572595 0.121369 8 6 0 1.505939 -0.509207 -0.022514 9 1 0 1.121997 -1.515590 -0.117467 10 1 0 2.584637 -0.467467 0.022777 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7413438 5.8603859 4.5769871 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 70.7100999562 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468748565625E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000940863 0.000166591 0.000201136 2 1 -0.000043192 -0.000278690 -0.000012531 3 1 0.000068773 0.000097034 -0.000007194 4 6 -0.000547275 -0.000717531 -0.000156822 5 1 0.000043320 0.000145979 -0.000100872 6 6 -0.000823741 -0.000365334 0.000156726 7 1 0.000151184 0.000008059 0.000100961 8 6 0.000380744 0.000876404 -0.000201148 9 1 -0.000281077 0.000023047 0.000012542 10 1 0.000110401 0.000044441 0.000007202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940863 RMS 0.000357619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000971197 RMS 0.000291310 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.83D-05 DEPred=-3.68D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8979D-02 Trust test= 1.04D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00991 0.02099 0.02104 0.02923 0.02933 Eigenvalues --- 0.02933 0.02935 0.15577 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16120 0.21604 0.22000 Eigenvalues --- 0.30001 0.33894 0.34715 0.35489 0.35827 Eigenvalues --- 0.35844 0.38621 0.58070 0.73203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.48656130D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04090 -0.04090 Iteration 1 RMS(Cart)= 0.00797437 RMS(Int)= 0.00002717 Iteration 2 RMS(Cart)= 0.00003993 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04338 -0.00026 -0.00023 -0.00153 -0.00175 2.04163 R2 2.04176 -0.00004 -0.00006 -0.00032 -0.00038 2.04139 R3 2.52203 0.00097 -0.00012 0.00133 0.00121 2.52324 R4 2.06924 -0.00014 -0.00024 -0.00124 -0.00148 2.06776 R5 2.77328 0.00075 -0.00016 0.00166 0.00150 2.77478 R6 2.06923 -0.00014 -0.00024 -0.00124 -0.00148 2.06776 R7 2.52203 0.00097 -0.00012 0.00133 0.00121 2.52324 R8 2.04338 -0.00026 -0.00023 -0.00153 -0.00175 2.04163 R9 2.04176 -0.00004 -0.00006 -0.00032 -0.00038 2.04138 A1 1.97591 -0.00015 -0.00003 -0.00108 -0.00112 1.97480 A2 2.16011 0.00007 -0.00007 0.00022 0.00015 2.16026 A3 2.14716 0.00008 0.00010 0.00086 0.00096 2.14812 A4 2.10173 -0.00002 -0.00002 -0.00011 -0.00012 2.10160 A5 2.18575 0.00010 0.00007 0.00071 0.00078 2.18653 A6 1.99570 -0.00008 -0.00006 -0.00061 -0.00066 1.99504 A7 1.99570 -0.00008 -0.00006 -0.00061 -0.00066 1.99504 A8 2.18574 0.00010 0.00007 0.00071 0.00079 2.18653 A9 2.10173 -0.00002 -0.00002 -0.00011 -0.00013 2.10161 A10 2.16010 0.00007 -0.00007 0.00022 0.00015 2.16026 A11 2.14716 0.00008 0.00010 0.00086 0.00096 2.14812 A12 1.97592 -0.00015 -0.00003 -0.00108 -0.00112 1.97480 D1 -3.13567 0.00002 0.00007 0.00098 0.00105 -3.13462 D2 0.00085 0.00000 0.00013 0.00041 0.00054 0.00139 D3 0.00238 0.00002 -0.00002 0.00086 0.00084 0.00322 D4 3.13891 0.00001 0.00004 0.00028 0.00032 3.13923 D5 -2.99112 0.00014 0.00044 0.01357 0.01402 -2.97711 D6 0.15527 0.00015 0.00038 0.01412 0.01450 0.16977 D7 0.14567 0.00012 0.00050 0.01303 0.01353 0.15920 D8 -2.99112 0.00014 0.00044 0.01357 0.01402 -2.97711 D9 0.00085 0.00000 0.00013 0.00041 0.00054 0.00139 D10 3.13891 0.00001 0.00004 0.00028 0.00032 3.13923 D11 -3.13567 0.00002 0.00007 0.00098 0.00105 -3.13462 D12 0.00238 0.00002 -0.00002 0.00086 0.00084 0.00322 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.022349 0.001800 NO RMS Displacement 0.007976 0.001200 NO Predicted change in Energy=-6.652883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333722 -0.868591 0.023294 2 1 0 1.886401 0.053838 0.127700 3 1 0 1.968993 -1.740826 -0.027584 4 6 0 0.001261 -0.933179 -0.033664 5 1 0 -0.502720 -1.899267 -0.133526 6 6 0 -0.907266 0.218386 0.033664 7 1 0 -1.964113 -0.046938 0.133526 8 6 0 -0.534371 1.499236 -0.023295 9 1 0 0.491349 1.822080 -0.127700 10 1 0 -1.234824 2.320044 0.027583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080384 0.000000 3 H 1.080254 1.803261 0.000000 4 C 1.335242 2.134009 2.127040 0.000000 5 H 2.111731 3.096895 2.479050 1.094210 0.000000 6 C 2.490714 2.800088 3.480679 1.468351 2.162421 7 H 3.400438 3.851837 4.285385 2.162422 2.374470 8 C 3.016380 2.823493 4.094490 2.490713 3.400437 9 H 2.823492 2.266734 3.858465 2.800086 3.851835 10 H 4.094489 3.858466 5.172828 3.480678 4.285384 6 7 8 9 10 6 C 0.000000 7 H 1.094210 0.000000 8 C 1.335242 2.111731 0.000000 9 H 2.134009 3.096895 1.080384 0.000000 10 H 2.127040 2.479051 1.080254 1.803262 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 -1.507990 -0.508867 0.024586 2 1 0 -1.126041 -1.514110 0.128664 3 1 0 -2.586290 -0.467353 -0.025369 4 6 0 -0.733432 0.577231 -0.033036 5 1 0 -1.179815 1.571283 -0.132516 6 6 0 0.733432 0.577231 0.033036 7 1 0 1.179817 1.571284 0.132516 8 6 0 1.507989 -0.508868 -0.024586 9 1 0 1.126039 -1.514110 -0.128664 10 1 0 2.586289 -0.467355 0.025369 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7570553 5.8464766 4.5707531 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 70.6955278464 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468651986326E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168526 0.000060700 0.000154573 2 1 0.000121978 0.000154952 0.000018604 3 1 -0.000006456 -0.000049939 -0.000005918 4 6 0.000154271 0.000017730 -0.000106252 5 1 -0.000112089 -0.000169949 -0.000154703 6 6 0.000053286 0.000145947 0.000106254 7 1 -0.000191159 -0.000069434 0.000154682 8 6 0.000019757 -0.000178037 -0.000154543 9 1 0.000179023 0.000082580 -0.000018606 10 1 -0.000050086 0.000005450 0.000005909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191159 RMS 0.000115043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215796 RMS 0.000111381 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.66D-06 DEPred=-6.65D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 5.0454D-01 8.5544D-02 Trust test= 1.45D+00 RLast= 2.85D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00288 0.02099 0.02101 0.02933 0.02933 Eigenvalues --- 0.02935 0.02936 0.15922 0.16000 0.16000 Eigenvalues --- 0.16000 0.16061 0.16305 0.22000 0.23442 Eigenvalues --- 0.33894 0.34620 0.35489 0.35825 0.35844 Eigenvalues --- 0.38505 0.46938 0.58070 0.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.71011232D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76750 -0.63237 -0.13513 Iteration 1 RMS(Cart)= 0.02209627 RMS(Int)= 0.00021722 Iteration 2 RMS(Cart)= 0.00032714 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04163 0.00020 -0.00209 -0.00062 -0.00270 2.03893 R2 2.04139 0.00004 -0.00049 -0.00020 -0.00069 2.04070 R3 2.52324 -0.00004 0.00053 0.00018 0.00070 2.52394 R4 2.06776 0.00022 -0.00193 -0.00038 -0.00231 2.06545 R5 2.77478 -0.00001 0.00064 0.00028 0.00092 2.77570 R6 2.06776 0.00022 -0.00192 -0.00038 -0.00230 2.06545 R7 2.52324 -0.00004 0.00053 0.00018 0.00070 2.52394 R8 2.04163 0.00020 -0.00209 -0.00062 -0.00270 2.03893 R9 2.04138 0.00004 -0.00049 -0.00020 -0.00069 2.04070 A1 1.97480 0.00001 -0.00097 -0.00060 -0.00157 1.97323 A2 2.16026 0.00006 -0.00010 0.00048 0.00038 2.16064 A3 2.14812 -0.00006 0.00107 0.00011 0.00119 2.14931 A4 2.10160 0.00013 -0.00015 0.00087 0.00072 2.10232 A5 2.18653 -0.00021 0.00084 -0.00096 -0.00011 2.18642 A6 1.99504 0.00009 -0.00069 0.00008 -0.00061 1.99443 A7 1.99504 0.00009 -0.00069 0.00008 -0.00061 1.99443 A8 2.18653 -0.00021 0.00085 -0.00096 -0.00011 2.18642 A9 2.10161 0.00013 -0.00016 0.00087 0.00071 2.10232 A10 2.16026 0.00006 -0.00010 0.00048 0.00038 2.16064 A11 2.14812 -0.00006 0.00107 0.00011 0.00119 2.14931 A12 1.97480 0.00001 -0.00097 -0.00060 -0.00157 1.97323 D1 -3.13462 0.00001 0.00104 0.00131 0.00235 -3.13227 D2 0.00139 -0.00001 0.00085 0.00006 0.00091 0.00229 D3 0.00322 0.00001 0.00058 0.00102 0.00159 0.00482 D4 3.13923 -0.00001 0.00038 -0.00024 0.00015 3.13938 D5 -2.97711 0.00014 0.01221 0.02831 0.04052 -2.93659 D6 0.16977 0.00016 0.01240 0.02949 0.04188 0.21166 D7 0.15920 0.00013 0.01203 0.02713 0.03916 0.19835 D8 -2.97711 0.00014 0.01221 0.02831 0.04052 -2.93659 D9 0.00139 -0.00001 0.00085 0.00006 0.00091 0.00229 D10 3.13923 -0.00001 0.00038 -0.00024 0.00015 3.13937 D11 -3.13462 0.00001 0.00104 0.00131 0.00235 -3.13227 D12 0.00322 0.00001 0.00058 0.00102 0.00159 0.00482 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.063323 0.001800 NO RMS Displacement 0.022096 0.001200 NO Predicted change in Energy=-1.130892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334139 -0.870495 0.031506 2 1 0 1.886050 0.047498 0.161208 3 1 0 1.970000 -1.741122 -0.030572 4 6 0 0.001923 -0.932513 -0.040727 5 1 0 -0.501994 -1.894519 -0.164146 6 6 0 -0.906459 0.218874 0.040727 7 1 0 -1.959326 -0.047335 0.164146 8 6 0 -0.536124 1.500084 -0.031506 9 1 0 0.485101 1.823220 -0.161208 10 1 0 -1.234878 2.321091 0.030572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078953 0.000000 3 H 1.079890 1.800830 0.000000 4 C 1.335614 2.133339 2.127740 0.000000 5 H 2.111466 3.095164 2.480347 1.092987 0.000000 6 C 2.491404 2.800356 3.481477 1.468837 2.161480 7 H 3.397367 3.846547 4.283273 2.161483 2.375643 8 C 3.020182 2.830914 4.097081 2.491406 3.397365 9 H 2.830919 2.284688 3.863485 2.800364 3.846550 10 H 4.097081 3.863481 5.174606 3.481479 4.283269 6 7 8 9 10 6 C 0.000000 7 H 1.092991 0.000000 8 C 1.335614 2.111466 0.000000 9 H 2.133341 3.095166 1.078953 0.000000 10 H 2.127740 2.480344 1.079890 1.800829 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 -1.509781 -0.507989 0.030565 2 1 0 -1.131009 -1.509881 0.160503 3 1 0 -2.587103 -0.467936 -0.032185 4 6 0 -0.733264 0.576325 -0.041184 5 1 0 -1.176322 1.567798 -0.164879 6 6 0 0.733262 0.576324 0.041184 7 1 0 1.176324 1.567800 0.164880 8 6 0 1.509782 -0.507988 -0.030565 9 1 0 1.131015 -1.509882 -0.160503 10 1 0 2.587103 -0.467931 0.032185 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7845728 5.8330105 4.5688827 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 70.6912114187 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468465464745E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001042064 -0.000229009 0.000097810 2 1 0.000414711 0.000835955 0.000094875 3 1 -0.000031177 -0.000305438 -0.000013348 4 6 0.000783415 0.000675333 -0.000049940 5 1 -0.000345162 -0.000697426 -0.000274198 6 6 0.000836815 0.000604466 0.000050163 7 1 -0.000756735 -0.000173206 0.000273984 8 6 -0.000464821 -0.000959992 -0.000097828 9 1 0.000909411 0.000208519 -0.000094872 10 1 -0.000304393 0.000040798 0.000013353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042064 RMS 0.000508012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934786 RMS 0.000386084 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.87D-05 DEPred=-1.13D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 5.0454D-01 2.4422D-01 Trust test= 1.65D+00 RLast= 8.14D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00048 0.02100 0.02100 0.02933 0.02933 Eigenvalues --- 0.02934 0.02950 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16066 0.16603 0.22000 0.23263 Eigenvalues --- 0.33894 0.34579 0.35489 0.35828 0.35844 Eigenvalues --- 0.38792 0.58070 0.61614 1.71108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.34961313D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.37191 0.00000 -1.12890 -0.24301 Iteration 1 RMS(Cart)= 0.08180280 RMS(Int)= 0.00296837 Iteration 2 RMS(Cart)= 0.00444696 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03893 0.00093 -0.00745 -0.00168 -0.00913 2.02979 R2 2.04070 0.00023 -0.00183 -0.00041 -0.00224 2.03846 R3 2.52394 -0.00063 0.00190 0.00071 0.00261 2.52655 R4 2.06545 0.00080 -0.00663 -0.00127 -0.00789 2.05755 R5 2.77570 -0.00035 0.00240 0.00132 0.00371 2.77941 R6 2.06545 0.00080 -0.00661 -0.00126 -0.00787 2.05758 R7 2.52394 -0.00063 0.00190 0.00071 0.00261 2.52655 R8 2.03893 0.00093 -0.00745 -0.00168 -0.00913 2.02980 R9 2.04070 0.00023 -0.00183 -0.00041 -0.00224 2.03846 A1 1.97323 0.00019 -0.00389 -0.00146 -0.00535 1.96788 A2 2.16064 0.00004 0.00034 0.00085 0.00119 2.16183 A3 2.14931 -0.00023 0.00354 0.00061 0.00415 2.15346 A4 2.10232 0.00020 0.00071 0.00164 0.00234 2.10467 A5 2.18642 -0.00043 0.00136 -0.00160 -0.00025 2.18616 A6 1.99443 0.00024 -0.00207 -0.00005 -0.00213 1.99230 A7 1.99443 0.00024 -0.00207 -0.00005 -0.00213 1.99230 A8 2.18642 -0.00043 0.00137 -0.00160 -0.00023 2.18619 A9 2.10232 0.00020 0.00069 0.00164 0.00233 2.10464 A10 2.16064 0.00004 0.00035 0.00085 0.00120 2.16184 A11 2.14931 -0.00023 0.00354 0.00061 0.00415 2.15346 A12 1.97323 0.00019 -0.00389 -0.00147 -0.00536 1.96787 D1 -3.13227 -0.00001 0.00509 0.00331 0.00841 -3.12385 D2 0.00229 -0.00002 0.00277 0.00051 0.00327 0.00557 D3 0.00482 -0.00001 0.00322 0.00223 0.00546 0.01027 D4 3.13938 -0.00003 0.00089 -0.00057 0.00032 3.13969 D5 -2.93659 0.00017 0.07744 0.07274 0.15018 -2.78641 D6 0.21166 0.00018 0.07963 0.07539 0.15501 0.36667 D7 0.19835 0.00016 0.07524 0.07010 0.14535 0.34370 D8 -2.93659 0.00017 0.07744 0.07274 0.15018 -2.78641 D9 0.00229 -0.00002 0.00277 0.00051 0.00327 0.00556 D10 3.13937 -0.00003 0.00089 -0.00057 0.00032 3.13969 D11 -3.13227 -0.00001 0.00509 0.00331 0.00841 -3.12386 D12 0.00482 -0.00001 0.00322 0.00223 0.00546 0.01027 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.231124 0.001800 NO RMS Displacement 0.081844 0.001200 NO Predicted change in Energy=-3.433494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336212 -0.880673 0.061794 2 1 0 1.884611 0.015895 0.283512 3 1 0 1.973505 -1.744962 -0.040519 4 6 0 0.006234 -0.927964 -0.066565 5 1 0 -0.497015 -1.870487 -0.276083 6 6 0 -0.901018 0.222006 0.066561 7 1 0 -1.934795 -0.048079 0.276085 8 6 0 -0.545535 1.504467 -0.061794 9 1 0 0.454031 1.829192 -0.283514 10 1 0 -1.237798 2.325387 0.040523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074121 0.000000 3 H 1.078705 1.792628 0.000000 4 C 1.336994 2.131132 2.130333 0.000000 5 H 2.110595 3.089292 2.484897 1.088809 0.000000 6 C 2.494217 2.801656 3.484725 1.470803 2.158506 7 H 3.382103 3.819950 4.272524 2.158519 2.386058 8 C 3.040583 2.870661 4.111545 2.494233 3.382098 9 H 2.870688 2.378261 3.891327 2.801696 3.819969 10 H 4.111545 3.891303 5.185246 3.484735 4.272512 6 7 8 9 10 6 C 0.000000 7 H 1.088826 0.000000 8 C 1.336993 2.110593 0.000000 9 H 2.131139 3.089301 1.074122 0.000000 10 H 2.130331 2.484881 1.078705 1.792622 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 -1.519406 -0.502807 0.051805 2 1 0 -1.156660 -1.488670 0.275913 3 1 0 -2.591982 -0.467807 -0.057561 4 6 0 -0.731935 0.570632 -0.071378 5 1 0 -1.158804 1.549511 -0.283706 6 6 0 0.731923 0.570625 0.071376 7 1 0 1.158805 1.549516 0.283711 8 6 0 1.519411 -0.502799 -0.051805 9 1 0 1.156695 -1.488674 -0.275915 10 1 0 2.591986 -0.467781 0.057567 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9477314 5.7613994 4.5600299 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 70.6587948344 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000458 -0.000001 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468254644701E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004319413 -0.001052478 -0.000371712 2 1 0.001370021 0.003148843 0.000592535 3 1 -0.000151950 -0.001145577 -0.000123014 4 6 0.003139529 0.002957581 0.000452574 5 1 -0.001204337 -0.002428635 -0.000891609 6 6 0.003596575 0.002363630 -0.000450890 7 1 -0.002634758 -0.000605323 0.000890127 8 6 -0.002026813 -0.003955141 0.000371410 9 1 0.003380957 0.000598465 -0.000592512 10 1 -0.001149812 0.000118636 0.000123091 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319413 RMS 0.002004628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003450122 RMS 0.001484528 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.11D-05 DEPred=-3.43D-05 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0463D-01 Trust test= 6.14D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.02102 0.02102 0.02933 0.02933 Eigenvalues --- 0.02937 0.02959 0.15974 0.15999 0.16000 Eigenvalues --- 0.16000 0.16034 0.16532 0.22000 0.23344 Eigenvalues --- 0.33894 0.34551 0.35489 0.35828 0.35844 Eigenvalues --- 0.38385 0.51330 0.58070 1.54376 RFO step: Lambda=-6.03414179D-05 EMin= 6.71672991D-04 Quartic linear search produced a step of -0.26331. Iteration 1 RMS(Cart)= 0.02246894 RMS(Int)= 0.00022425 Iteration 2 RMS(Cart)= 0.00034806 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02979 0.00345 0.00240 -0.00061 0.00179 2.03159 R2 2.03846 0.00084 0.00059 -0.00005 0.00054 2.03899 R3 2.52655 -0.00304 -0.00069 0.00095 0.00027 2.52682 R4 2.05755 0.00283 0.00208 -0.00033 0.00175 2.05930 R5 2.77941 -0.00185 -0.00098 0.00202 0.00104 2.78046 R6 2.05758 0.00282 0.00207 -0.00032 0.00175 2.05933 R7 2.52655 -0.00304 -0.00069 0.00095 0.00027 2.52682 R8 2.02980 0.00345 0.00240 -0.00061 0.00179 2.03159 R9 2.03846 0.00084 0.00059 -0.00005 0.00054 2.03900 A1 1.96788 0.00086 0.00141 -0.00103 0.00038 1.96826 A2 2.16183 -0.00010 -0.00031 0.00061 0.00029 2.16212 A3 2.15346 -0.00076 -0.00109 0.00042 -0.00067 2.15279 A4 2.10467 0.00066 -0.00062 0.00201 0.00139 2.10606 A5 2.18616 -0.00149 0.00007 -0.00224 -0.00218 2.18399 A6 1.99230 0.00083 0.00056 0.00021 0.00078 1.99307 A7 1.99230 0.00083 0.00056 0.00021 0.00077 1.99307 A8 2.18619 -0.00149 0.00006 -0.00224 -0.00218 2.18401 A9 2.10464 0.00066 -0.00061 0.00200 0.00139 2.10603 A10 2.16184 -0.00010 -0.00032 0.00061 0.00029 2.16214 A11 2.15346 -0.00076 -0.00109 0.00042 -0.00067 2.15279 A12 1.96787 0.00086 0.00141 -0.00104 0.00038 1.96824 D1 -3.12385 -0.00012 -0.00221 0.00232 0.00011 -3.12375 D2 0.00557 -0.00010 -0.00086 -0.00003 -0.00089 0.00468 D3 0.01027 -0.00010 -0.00144 0.00168 0.00024 0.01051 D4 3.13969 -0.00008 -0.00008 -0.00067 -0.00075 3.13894 D5 -2.78641 0.00020 -0.03954 0.08224 0.04269 -2.74371 D6 0.36667 0.00018 -0.04082 0.08444 0.04363 0.41030 D7 0.34370 0.00022 -0.03827 0.08003 0.04176 0.38546 D8 -2.78641 0.00020 -0.03954 0.08224 0.04269 -2.74371 D9 0.00556 -0.00010 -0.00086 -0.00003 -0.00089 0.00468 D10 3.13969 -0.00008 -0.00008 -0.00067 -0.00075 3.13894 D11 -3.12386 -0.00012 -0.00221 0.00232 0.00011 -3.12375 D12 0.01027 -0.00010 -0.00144 0.00168 0.00024 0.01051 Item Value Threshold Converged? Maximum Force 0.003450 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.062222 0.001800 NO RMS Displacement 0.022488 0.001200 NO Predicted change in Energy=-3.227628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335764 -0.882204 0.070196 2 1 0 1.882337 0.010207 0.316438 3 1 0 1.973822 -1.744952 -0.042798 4 6 0 0.007172 -0.926666 -0.074019 5 1 0 -0.495408 -1.864756 -0.308378 6 6 0 -0.899536 0.222616 0.074014 7 1 0 -1.928846 -0.047850 0.308380 8 6 0 -0.547129 1.504389 -0.070197 9 1 0 0.447969 1.828304 -0.316440 10 1 0 -1.237714 2.325694 0.042804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075070 0.000000 3 H 1.078990 1.793879 0.000000 4 C 1.337136 2.132236 2.130324 0.000000 5 H 2.112325 3.091853 2.486359 1.089736 0.000000 6 C 2.493433 2.800483 3.484416 1.471354 2.160247 7 H 3.377952 3.811634 4.270164 2.160257 2.395054 8 C 3.043160 2.878258 4.112683 2.493449 3.377950 9 H 2.878285 2.400713 3.895031 2.800523 3.811656 10 H 4.112682 3.895006 5.185697 3.484427 4.270155 6 7 8 9 10 6 C 0.000000 7 H 1.089752 0.000000 8 C 1.337135 2.112323 0.000000 9 H 2.132243 3.091861 1.075070 0.000000 10 H 2.130323 2.486344 1.078990 1.793873 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 -1.520479 -0.501427 0.057805 2 1 0 -1.160418 -1.483282 0.306989 3 1 0 -2.592058 -0.467983 -0.063928 4 6 0 -0.731323 0.569171 -0.079981 5 1 0 -1.154589 1.544781 -0.317798 6 6 0 0.731310 0.569165 0.079979 7 1 0 1.154588 1.544784 0.317804 8 6 0 1.520485 -0.501419 -0.057805 9 1 0 1.160454 -1.483284 -0.306992 10 1 0 2.592063 -0.467956 0.063935 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9550926 5.7494754 4.5632784 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 70.6436005135 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000112 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467627718715E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004412932 -0.000971742 -0.000484645 2 1 0.001044913 0.002710898 0.000573617 3 1 -0.000196680 -0.000976646 -0.000109891 4 6 0.003091038 0.002949650 0.000583949 5 1 -0.000954662 -0.001899904 -0.000823379 6 6 0.003578169 0.002318623 -0.000582215 7 1 -0.002063255 -0.000485627 0.000821873 8 6 -0.001970161 -0.004065146 0.000484347 9 1 0.002879450 0.000384229 -0.000573614 10 1 -0.000995881 0.000035665 0.000109956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004412932 RMS 0.001900208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003519380 RMS 0.001412677 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 1 2 3 4 5 6 DE= -6.27D-05 DEPred=-3.23D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5678D-01 Trust test= 1.94D+00 RLast= 8.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.02103 0.02105 0.02877 0.02933 Eigenvalues --- 0.02933 0.02947 0.14683 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16403 0.21999 0.22018 Eigenvalues --- 0.27379 0.33894 0.34692 0.35489 0.35832 Eigenvalues --- 0.35844 0.40084 0.58070 1.10358 RFO step: Lambda=-2.40302363D-04 EMin= 1.17052437D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09063904 RMS(Int)= 0.00352161 Iteration 2 RMS(Cart)= 0.00518407 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 0.00291 0.00359 0.01050 0.01408 2.04567 R2 2.03899 0.00068 0.00107 0.00229 0.00337 2.04236 R3 2.52682 -0.00352 0.00054 -0.00682 -0.00628 2.52054 R4 2.05930 0.00225 0.00350 0.00789 0.01139 2.07069 R5 2.78046 -0.00227 0.00208 -0.00969 -0.00760 2.77285 R6 2.05933 0.00225 0.00350 0.00785 0.01135 2.07068 R7 2.52682 -0.00352 0.00054 -0.00682 -0.00628 2.52054 R8 2.03159 0.00291 0.00359 0.01050 0.01408 2.04567 R9 2.03900 0.00068 0.00108 0.00229 0.00336 2.04236 A1 1.96826 0.00085 0.00075 0.00852 0.00928 1.97753 A2 2.16212 -0.00021 0.00059 -0.00387 -0.00328 2.15884 A3 2.15279 -0.00064 -0.00134 -0.00464 -0.00598 2.14680 A4 2.10606 0.00060 0.00278 -0.00422 -0.00144 2.10462 A5 2.18399 -0.00133 -0.00435 0.00230 -0.00206 2.18193 A6 1.99307 0.00073 0.00155 0.00199 0.00354 1.99662 A7 1.99307 0.00073 0.00155 0.00200 0.00355 1.99662 A8 2.18401 -0.00133 -0.00435 0.00226 -0.00210 2.18192 A9 2.10603 0.00061 0.00278 -0.00419 -0.00140 2.10463 A10 2.16214 -0.00021 0.00059 -0.00389 -0.00330 2.15884 A11 2.15279 -0.00064 -0.00134 -0.00464 -0.00598 2.14680 A12 1.96824 0.00085 0.00075 0.00854 0.00929 1.97754 D1 -3.12375 -0.00010 0.00022 -0.01048 -0.01026 -3.13400 D2 0.00468 -0.00008 -0.00177 -0.00289 -0.00467 0.00001 D3 0.01051 -0.00011 0.00048 -0.00922 -0.00873 0.00178 D4 3.13894 -0.00008 -0.00151 -0.00164 -0.00315 3.13579 D5 -2.74371 0.00020 0.08539 -0.24867 -0.16328 -2.90700 D6 0.41030 0.00018 0.08725 -0.25578 -0.16853 0.24177 D7 0.38546 0.00022 0.08352 -0.24156 -0.15804 0.22743 D8 -2.74371 0.00020 0.08539 -0.24867 -0.16328 -2.90700 D9 0.00468 -0.00008 -0.00177 -0.00289 -0.00467 0.00001 D10 3.13894 -0.00008 -0.00151 -0.00164 -0.00315 3.13579 D11 -3.12375 -0.00010 0.00022 -0.01047 -0.01025 -3.13400 D12 0.01051 -0.00011 0.00048 -0.00922 -0.00873 0.00178 Item Value Threshold Converged? Maximum Force 0.003519 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.253120 0.001800 NO RMS Displacement 0.090490 0.001200 NO Predicted change in Energy=-1.675750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330634 -0.866347 0.036097 2 1 0 1.878516 0.055742 0.182495 3 1 0 1.968234 -1.736345 -0.031973 4 6 0 0.001004 -0.931818 -0.046676 5 1 0 -0.502057 -1.894897 -0.188475 6 6 0 -0.906007 0.217821 0.046677 7 1 0 -1.959708 -0.047313 0.188474 8 6 0 -0.532908 1.495710 -0.036096 9 1 0 0.491366 1.813962 -0.182495 10 1 0 -1.230642 2.318266 0.031971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082523 0.000000 3 H 1.080771 1.807104 0.000000 4 C 1.333811 2.133740 2.125435 0.000000 5 H 2.113552 3.099959 2.480317 1.095764 0.000000 6 C 2.485577 2.792541 3.476524 1.467329 2.163805 7 H 3.394169 3.839612 4.281373 2.163802 2.383359 8 C 3.009537 2.817136 4.086797 2.485572 3.394169 9 H 2.817128 2.269084 3.848179 2.792528 3.839604 10 H 4.086797 3.848186 5.164956 3.476519 4.281376 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 C 1.333811 2.113553 0.000000 9 H 2.133738 3.099956 1.082523 0.000000 10 H 2.125435 2.480322 1.080771 1.807105 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 -1.504365 -0.507963 0.034895 2 1 0 -1.119920 -1.509230 0.181601 3 1 0 -2.582255 -0.469662 -0.034035 4 6 0 -0.732139 0.576458 -0.047261 5 1 0 -1.176530 1.567926 -0.189415 6 6 0 0.732143 0.576460 0.047261 7 1 0 1.176531 1.567924 0.189413 8 6 0 1.504362 -0.507966 -0.034895 9 1 0 1.119907 -1.509229 -0.181601 10 1 0 2.582253 -0.469672 0.034033 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7375930 5.8654585 4.5907977 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 70.7237240248 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000748 0.000002 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468315251332E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002118081 0.000195573 0.000411778 2 1 -0.000214296 -0.000847417 -0.000073356 3 1 0.000092958 0.000321927 -0.000032806 4 6 -0.001446286 -0.001269630 -0.000276610 5 1 0.000291662 0.000531481 -0.000055149 6 6 -0.001568255 -0.001111064 0.000276254 7 1 0.000582734 0.000159796 0.000055485 8 6 0.000682548 0.002014505 -0.000411848 9 1 -0.000873947 -0.000010815 0.000073423 10 1 0.000334800 0.000015644 0.000032829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118081 RMS 0.000805036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001993746 RMS 0.000647278 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 1 2 3 4 5 7 6 DE= 6.88D-05 DEPred=-1.68D-05 R=-4.10D+00 Trust test=-4.10D+00 RLast= 3.29D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71486. Iteration 1 RMS(Cart)= 0.06462404 RMS(Int)= 0.00182621 Iteration 2 RMS(Cart)= 0.00268036 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04567 -0.00084 -0.01007 0.00000 -0.01007 2.03560 R2 2.04236 -0.00020 -0.00241 0.00000 -0.00241 2.03995 R3 2.52054 0.00199 0.00449 0.00000 0.00449 2.52503 R4 2.07069 -0.00059 -0.00814 0.00000 -0.00814 2.06255 R5 2.77285 0.00136 0.00544 0.00000 0.00544 2.77829 R6 2.07068 -0.00059 -0.00812 0.00000 -0.00812 2.06257 R7 2.52054 0.00199 0.00449 0.00000 0.00449 2.52503 R8 2.04567 -0.00084 -0.01007 0.00000 -0.01007 2.03560 R9 2.04236 -0.00020 -0.00241 0.00000 -0.00241 2.03996 A1 1.97753 -0.00034 -0.00663 0.00000 -0.00663 1.97090 A2 2.15884 0.00016 0.00235 0.00000 0.00235 2.16119 A3 2.14680 0.00018 0.00428 0.00000 0.00428 2.15108 A4 2.10462 -0.00034 0.00103 0.00000 0.00103 2.10565 A5 2.18193 0.00065 0.00147 0.00000 0.00147 2.18340 A6 1.99662 -0.00031 -0.00253 0.00000 -0.00253 1.99408 A7 1.99662 -0.00031 -0.00253 0.00000 -0.00253 1.99408 A8 2.18192 0.00065 0.00150 0.00000 0.00150 2.18342 A9 2.10463 -0.00034 0.00100 0.00000 0.00101 2.10563 A10 2.15884 0.00016 0.00236 0.00000 0.00236 2.16119 A11 2.14680 0.00018 0.00428 0.00000 0.00428 2.15108 A12 1.97754 -0.00035 -0.00664 0.00000 -0.00664 1.97089 D1 -3.13400 0.00005 0.00733 0.00000 0.00733 -3.12667 D2 0.00001 0.00003 0.00334 0.00000 0.00334 0.00335 D3 0.00178 0.00008 0.00624 0.00000 0.00624 0.00802 D4 3.13579 0.00005 0.00225 0.00000 0.00225 3.13804 D5 -2.90700 0.00020 0.11673 0.00000 0.11673 -2.79027 D6 0.24177 0.00023 0.12048 0.00000 0.12048 0.36224 D7 0.22743 0.00018 0.11297 0.00000 0.11297 0.34040 D8 -2.90700 0.00020 0.11672 0.00000 0.11672 -2.79027 D9 0.00001 0.00003 0.00334 0.00000 0.00334 0.00335 D10 3.13579 0.00005 0.00225 0.00000 0.00225 3.13804 D11 -3.13400 0.00005 0.00733 0.00000 0.00733 -3.12667 D12 0.00178 0.00008 0.00624 0.00000 0.00624 0.00802 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.181763 0.001800 NO RMS Displacement 0.064680 0.001200 NO Predicted change in Energy=-7.212016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334253 -0.877147 0.060479 2 1 0 1.881412 0.024715 0.278679 3 1 0 1.972237 -1.742133 -0.039977 4 6 0 0.005087 -0.928512 -0.066323 5 1 0 -0.497749 -1.874575 -0.274636 6 6 0 -0.901824 0.221019 0.066320 7 1 0 -1.938941 -0.047845 0.274637 8 6 0 -0.542565 1.501742 -0.060479 9 1 0 0.461864 1.824019 -0.278680 10 1 0 -1.235341 2.323499 0.039981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077195 0.000000 3 H 1.079497 1.797649 0.000000 4 C 1.336188 2.132665 2.128931 0.000000 5 H 2.112675 3.094166 2.484640 1.091455 0.000000 6 C 2.491193 2.798220 3.482168 1.470206 2.161260 7 H 3.383401 3.821044 4.273980 2.161267 2.390748 8 C 3.032522 2.858723 4.104555 2.491203 3.383399 9 H 2.858740 2.358657 3.880161 2.798244 3.821057 10 H 4.104554 3.880146 5.179219 3.482175 4.273974 6 7 8 9 10 6 C 0.000000 7 H 1.091465 0.000000 8 C 1.336187 2.112674 0.000000 9 H 2.132669 3.094172 1.077195 0.000000 10 H 2.128931 2.484631 1.079498 1.797645 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 -1.515384 -0.503649 0.051514 2 1 0 -1.147547 -1.491818 0.271893 3 1 0 -2.589017 -0.468759 -0.055297 4 6 0 -0.731704 0.571673 -0.070652 5 1 0 -1.161753 1.552423 -0.281513 6 6 0 0.731696 0.571669 0.070651 7 1 0 1.161752 1.552425 0.281517 8 6 0 1.515387 -0.503644 -0.051514 9 1 0 1.147569 -1.491820 -0.271895 10 1 0 2.589020 -0.468743 0.055301 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8809302 5.7858855 4.5712803 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 70.6681388684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000283 0.000001 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000473 -0.000002 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467478273641E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002538062 -0.000663658 -0.000141624 2 1 0.000684167 0.001693440 0.000326900 3 1 -0.000113703 -0.000606392 -0.000064637 4 6 0.001774761 0.001789417 0.000243050 5 1 -0.000590585 -0.001218674 -0.000554343 6 6 0.002147143 0.001308843 -0.000242094 7 1 -0.001318468 -0.000290351 0.000553518 8 6 -0.001234923 -0.002313544 0.000141438 9 1 0.001806051 0.000270576 -0.000326885 10 1 -0.000616380 0.000030343 0.000064677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538062 RMS 0.001133097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929789 RMS 0.000833098 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.02057 0.02102 0.02912 0.02933 Eigenvalues --- 0.02933 0.02946 0.15577 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16220 0.22000 0.22215 Eigenvalues --- 0.29433 0.33894 0.34639 0.35489 0.35824 Eigenvalues --- 0.35844 0.39744 0.58070 1.23141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.43633008D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99617 0.00383 Iteration 1 RMS(Cart)= 0.11512040 RMS(Int)= 0.22470514 Iteration 2 RMS(Cart)= 0.11130388 RMS(Int)= 0.15489035 Iteration 3 RMS(Cart)= 0.11229947 RMS(Int)= 0.08527934 Iteration 4 RMS(Cart)= 0.11283295 RMS(Int)= 0.01620660 Iteration 5 RMS(Cart)= 0.02683889 RMS(Int)= 0.00029554 Iteration 6 RMS(Cart)= 0.00032498 RMS(Int)= 0.00016590 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03560 0.00183 0.00004 -0.00173 -0.00169 2.03391 R2 2.03995 0.00042 0.00001 -0.00077 -0.00076 2.03919 R3 2.52503 -0.00193 -0.00002 0.01303 0.01301 2.53804 R4 2.06255 0.00143 0.00003 0.00479 0.00482 2.06737 R5 2.77829 -0.00124 -0.00002 0.02128 0.02126 2.79954 R6 2.06257 0.00143 0.00003 0.00483 0.00486 2.06743 R7 2.52503 -0.00193 -0.00002 0.01304 0.01302 2.53805 R8 2.03560 0.00183 0.00004 -0.00174 -0.00170 2.03391 R9 2.03996 0.00042 0.00001 -0.00076 -0.00075 2.03920 A1 1.97090 0.00050 0.00003 -0.01432 -0.01431 1.95659 A2 2.16119 -0.00009 -0.00001 0.01689 0.01687 2.17805 A3 2.15108 -0.00041 -0.00002 -0.00262 -0.00265 2.14843 A4 2.10565 0.00032 0.00000 0.02825 0.02795 2.13360 A5 2.18340 -0.00074 -0.00001 -0.03470 -0.03498 2.14842 A6 1.99408 0.00043 0.00001 0.00603 0.00577 1.99985 A7 1.99408 0.00043 0.00001 0.00600 0.00574 1.99982 A8 2.18342 -0.00074 -0.00001 -0.03460 -0.03489 2.14853 A9 2.10563 0.00032 0.00000 0.02819 0.02789 2.13353 A10 2.16119 -0.00009 -0.00001 0.01691 0.01689 2.17809 A11 2.15108 -0.00041 -0.00002 -0.00260 -0.00263 2.14845 A12 1.97089 0.00050 0.00003 -0.01436 -0.01435 1.95654 D1 -3.12667 -0.00004 -0.00003 0.04027 0.04039 -3.08628 D2 0.00335 -0.00004 -0.00001 -0.00587 -0.00604 -0.00269 D3 0.00802 -0.00005 -0.00002 0.02987 0.03000 0.03803 D4 3.13804 -0.00005 -0.00001 -0.01626 -0.01642 3.12161 D5 -2.79027 0.00022 -0.00045 0.83937 0.83892 -1.95135 D6 0.36224 0.00022 -0.00046 0.88275 0.88195 1.24419 D7 0.34040 0.00022 -0.00043 0.79599 0.79590 1.13630 D8 -2.79027 0.00022 -0.00045 0.83937 0.83893 -1.95135 D9 0.00335 -0.00004 -0.00001 -0.00586 -0.00603 -0.00268 D10 3.13804 -0.00005 -0.00001 -0.01627 -0.01643 3.12161 D11 -3.12667 -0.00004 -0.00003 0.04027 0.04040 -3.08627 D12 0.00802 -0.00005 -0.00002 0.02987 0.03000 0.03802 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 1.170783 0.001800 NO RMS Displacement 0.456450 0.001200 NO Predicted change in Energy=-3.607759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335861 -0.979984 0.230851 2 1 0 1.829029 -0.294538 0.898210 3 1 0 1.973313 -1.804858 -0.047861 4 6 0 0.070558 -0.852438 -0.201109 5 1 0 -0.406504 -1.601621 -0.839845 6 6 0 -0.812540 0.266982 0.201066 7 1 0 -1.652188 -0.022614 0.839847 8 6 0 -0.642182 1.527253 -0.230848 9 1 0 0.139156 1.847450 -0.898232 10 1 0 -1.296072 2.339149 0.047920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076298 0.000000 3 H 1.079094 1.787997 0.000000 4 C 1.343074 2.147550 2.133323 0.000000 5 H 2.137442 3.118799 2.516361 1.094006 0.000000 6 C 2.484237 2.789121 3.480727 1.481454 2.177163 7 H 3.196227 3.492309 4.136264 2.177166 2.620374 8 C 3.226772 3.271174 4.239960 2.484313 3.196291 9 H 3.271286 3.266647 4.174520 2.789280 3.492456 10 H 4.239950 4.174393 5.279285 3.480793 4.136318 6 7 8 9 10 6 C 0.000000 7 H 1.094037 0.000000 8 C 1.343076 2.137425 0.000000 9 H 2.147571 3.118809 1.076298 0.000000 10 H 2.133338 2.516324 1.079100 1.787974 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 -1.607899 -0.429209 0.132748 2 1 0 -1.416467 -1.240960 0.813066 3 1 0 -2.631327 -0.418755 -0.209201 4 6 0 -0.699302 0.485188 -0.244317 5 1 0 -0.952389 1.323771 -0.899736 6 6 0 0.699250 0.485151 0.244313 7 1 0 0.952327 1.323705 0.899824 8 6 0 1.607931 -0.429164 -0.132755 9 1 0 1.416632 -1.240891 -0.813137 10 1 0 2.631348 -0.418673 0.209249 --------------------------------------------------------------------- Rotational constants (GHZ): 23.0172293 5.1295880 4.5666138 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 70.2411065220 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.000009 0.012407 -0.000007 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474110489142E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013921828 -0.001473717 -0.006126605 2 1 -0.001101365 0.002967002 -0.000008399 3 1 -0.000433421 -0.000886053 -0.000799519 4 6 0.009785148 0.002967263 0.010789360 5 1 0.001334493 0.001932280 -0.000407361 6 6 0.005137847 0.008829484 -0.010781078 7 1 0.002199452 0.000849457 0.000400625 8 6 -0.004669137 -0.013201208 0.006123861 9 1 0.002630561 -0.001764832 0.000008212 10 1 -0.000961750 -0.000219675 0.000800903 ------------------------------------------------------------------- Cartesian Forces: Max 0.013921828 RMS 0.005607523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016859572 RMS 0.004528625 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 DE= 6.63D-04 DEPred=-3.61D-04 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.68D+00 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76633. Iteration 1 RMS(Cart)= 0.11315388 RMS(Int)= 0.15445742 Iteration 2 RMS(Cart)= 0.11136055 RMS(Int)= 0.08486689 Iteration 3 RMS(Cart)= 0.10932217 RMS(Int)= 0.01589739 Iteration 4 RMS(Cart)= 0.02401856 RMS(Int)= 0.00025639 Iteration 5 RMS(Cart)= 0.00040455 RMS(Int)= 0.00002990 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03391 0.00138 0.00130 0.00000 0.00130 2.03521 R2 2.03919 0.00063 0.00058 0.00000 0.00058 2.03978 R3 2.53804 -0.01685 -0.00997 0.00000 -0.00997 2.52807 R4 2.06737 -0.00167 -0.00369 0.00000 -0.00369 2.06368 R5 2.79954 -0.00768 -0.01629 0.00000 -0.01629 2.78325 R6 2.06743 -0.00168 -0.00372 0.00000 -0.00372 2.06370 R7 2.53805 -0.01686 -0.00998 0.00000 -0.00998 2.52807 R8 2.03391 0.00138 0.00130 0.00000 0.00130 2.03521 R9 2.03920 0.00062 0.00058 0.00000 0.00058 2.03978 A1 1.95659 0.00250 0.01097 0.00000 0.01097 1.96756 A2 2.17805 -0.00273 -0.01292 0.00000 -0.01292 2.16513 A3 2.14843 0.00025 0.00203 0.00000 0.00203 2.15046 A4 2.13360 -0.00045 -0.02142 0.00000 -0.02137 2.11223 A5 2.14842 0.00077 0.02681 0.00000 0.02686 2.17528 A6 1.99985 -0.00027 -0.00442 0.00000 -0.00437 1.99548 A7 1.99982 -0.00027 -0.00440 0.00000 -0.00435 1.99547 A8 2.14853 0.00076 0.02674 0.00000 0.02679 2.17531 A9 2.13353 -0.00044 -0.02137 0.00000 -0.02132 2.11220 A10 2.17809 -0.00273 -0.01294 0.00000 -0.01294 2.16514 A11 2.14845 0.00024 0.00202 0.00000 0.00202 2.15047 A12 1.95654 0.00250 0.01100 0.00000 0.01100 1.96754 D1 -3.08628 -0.00165 -0.03095 0.00000 -0.03098 -3.11726 D2 -0.00269 -0.00038 0.00463 0.00000 0.00465 0.00197 D3 0.03803 -0.00062 -0.02299 0.00000 -0.02302 0.01500 D4 3.12161 0.00065 0.01259 0.00000 0.01262 3.13423 D5 -1.95135 -0.00020 -0.64289 0.00000 -0.64289 -2.59424 D6 1.24419 -0.00137 -0.67586 0.00000 -0.67580 0.56839 D7 1.13630 0.00097 -0.60992 0.00000 -0.60999 0.52632 D8 -1.95135 -0.00020 -0.64290 0.00000 -0.64290 -2.59424 D9 -0.00268 -0.00038 0.00462 0.00000 0.00465 0.00197 D10 3.12161 0.00065 0.01259 0.00000 0.01262 3.13423 D11 -3.08627 -0.00165 -0.03096 0.00000 -0.03099 -3.11726 D12 0.03802 -0.00062 -0.02299 0.00000 -0.02302 0.01500 Item Value Threshold Converged? Maximum Force 0.016860 0.000450 NO RMS Force 0.004529 0.000300 NO Maximum Displacement 0.870946 0.001800 NO RMS Displacement 0.353739 0.001200 NO Predicted change in Energy=-1.729914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334060 -0.889568 0.104194 2 1 0 1.873151 -0.018769 0.437341 3 1 0 1.974583 -1.745950 -0.042271 4 6 0 0.012162 -0.919880 -0.099202 5 1 0 -0.487581 -1.837641 -0.416292 6 6 0 -0.891767 0.225892 0.099195 7 1 0 -1.900644 -0.046544 0.416296 8 6 0 -0.554682 1.504448 -0.104194 9 1 0 0.417652 1.826121 -0.437347 10 1 0 -1.238502 2.326671 0.042280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076985 0.000000 3 H 1.079403 1.795402 0.000000 4 C 1.337797 2.136155 2.129959 0.000000 5 H 2.118519 3.100006 2.492097 1.092051 0.000000 6 C 2.489695 2.796243 3.481973 1.472834 2.165008 7 H 3.357292 3.773956 4.256249 2.165014 2.428576 8 C 3.056483 2.916817 4.118993 2.489720 3.357301 9 H 2.916854 2.507424 3.916607 2.796298 3.773995 10 H 4.118993 3.916573 5.188189 3.481993 4.256250 6 7 8 9 10 6 C 0.000000 7 H 1.092066 0.000000 8 C 1.337797 2.118514 0.000000 9 H 2.136163 3.100013 1.076986 0.000000 10 H 2.129963 2.492081 1.079405 1.795394 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 -1.526246 -0.494791 0.077969 2 1 0 -1.182274 -1.457385 0.417077 3 1 0 -2.592635 -0.467229 -0.086851 4 6 0 -0.727902 0.561790 -0.111729 5 1 0 -1.133381 1.522579 -0.435836 6 6 0 0.727883 0.561782 0.111726 7 1 0 1.133368 1.522581 0.435847 8 6 0 1.526257 -0.494777 -0.077968 9 1 0 1.182329 -1.457383 -0.417085 10 1 0 2.592645 -0.467190 0.086862 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0364156 5.6929886 4.5771942 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 70.5936406772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001053 -0.000002 Ang= -0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000009 -0.012049 0.000005 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466232134749E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005275081 -0.001154732 -0.001006604 2 1 0.000118230 0.001944659 0.000359223 3 1 -0.000207046 -0.000732942 -0.000150307 4 6 0.003584409 0.002915644 0.001822441 5 1 -0.000185178 -0.000478885 -0.000727771 6 6 0.003658613 0.002807433 -0.001820373 7 1 -0.000503102 -0.000068013 0.000726060 8 6 -0.002348701 -0.004862262 0.001005924 9 1 0.001918942 -0.000338892 -0.000359182 10 1 -0.000761086 -0.000032010 0.000150589 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275081 RMS 0.002001906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422707 RMS 0.001579564 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 10 ITU= 0 -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.02106 0.02141 0.02915 0.02933 Eigenvalues --- 0.02933 0.02988 0.15579 0.15736 0.15998 Eigenvalues --- 0.16000 0.16000 0.16076 0.20595 0.22001 Eigenvalues --- 0.29859 0.33894 0.34474 0.35489 0.35789 Eigenvalues --- 0.35844 0.39631 0.58070 1.32124 RFO step: Lambda=-1.63835554D-04 EMin= 4.85268963D-04 Quartic linear search produced a step of 0.26682. Iteration 1 RMS(Cart)= 0.07996514 RMS(Int)= 0.00279472 Iteration 2 RMS(Cart)= 0.00410072 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000277 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03521 0.00174 -0.00011 0.00612 0.00601 2.04122 R2 2.03978 0.00048 -0.00005 0.00201 0.00197 2.04174 R3 2.52807 -0.00542 0.00081 -0.00379 -0.00298 2.52509 R4 2.06368 0.00070 0.00030 0.00394 0.00424 2.06792 R5 2.78325 -0.00319 0.00133 -0.00083 0.00049 2.78375 R6 2.06370 0.00069 0.00030 0.00392 0.00423 2.06793 R7 2.52807 -0.00542 0.00081 -0.00379 -0.00298 2.52509 R8 2.03521 0.00174 -0.00011 0.00612 0.00601 2.04122 R9 2.03978 0.00048 -0.00005 0.00201 0.00197 2.04174 A1 1.96756 0.00103 -0.00089 0.00478 0.00389 1.97145 A2 2.16513 -0.00083 0.00105 -0.00411 -0.00306 2.16207 A3 2.15046 -0.00020 -0.00016 -0.00065 -0.00081 2.14965 A4 2.11223 0.00032 0.00176 0.00412 0.00587 2.11810 A5 2.17528 -0.00078 -0.00217 -0.00664 -0.00881 2.16647 A6 1.99548 0.00046 0.00037 0.00264 0.00301 1.99849 A7 1.99547 0.00047 0.00037 0.00265 0.00301 1.99849 A8 2.17531 -0.00078 -0.00216 -0.00665 -0.00882 2.16649 A9 2.11220 0.00032 0.00175 0.00413 0.00587 2.11808 A10 2.16514 -0.00083 0.00105 -0.00412 -0.00306 2.16208 A11 2.15047 -0.00020 -0.00016 -0.00065 -0.00081 2.14966 A12 1.96754 0.00104 -0.00089 0.00479 0.00389 1.97144 D1 -3.11726 -0.00029 0.00251 -0.00924 -0.00673 -3.12399 D2 0.00197 -0.00006 -0.00037 -0.00205 -0.00242 -0.00045 D3 0.01500 -0.00019 0.00186 -0.00554 -0.00368 0.01133 D4 3.13423 0.00004 -0.00102 0.00165 0.00063 3.13486 D5 -2.59424 0.00015 0.05230 0.10096 0.15327 -2.44097 D6 0.56839 -0.00007 0.05500 0.09417 0.14917 0.71756 D7 0.52632 0.00036 0.04961 0.10775 0.15736 0.68367 D8 -2.59424 0.00015 0.05230 0.10096 0.15326 -2.44098 D9 0.00197 -0.00006 -0.00037 -0.00205 -0.00242 -0.00045 D10 3.13423 0.00004 -0.00102 0.00166 0.00064 3.13487 D11 -3.11726 -0.00029 0.00251 -0.00924 -0.00673 -3.12399 D12 0.01500 -0.00019 0.00186 -0.00554 -0.00368 0.01133 Item Value Threshold Converged? Maximum Force 0.005423 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.211609 0.001800 NO RMS Displacement 0.080174 0.001200 NO Predicted change in Energy=-1.108804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329956 -0.899956 0.134210 2 1 0 1.855704 -0.052062 0.548243 3 1 0 1.974531 -1.747874 -0.047213 4 6 0 0.018813 -0.910118 -0.123249 5 1 0 -0.475116 -1.798639 -0.528271 6 6 0 -0.880733 0.230089 0.123240 7 1 0 -1.859810 -0.043500 0.528274 8 6 0 -0.565742 1.502875 -0.134211 9 1 0 0.381212 1.816894 -0.548250 10 1 0 -1.240382 2.327073 0.047228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080166 0.000000 3 H 1.080443 1.801240 0.000000 4 C 1.336220 2.135727 2.128956 0.000000 5 H 2.122451 3.105179 2.496952 1.094294 0.000000 6 C 2.482793 2.783580 3.477632 1.473095 2.169039 7 H 3.326170 3.715577 4.235357 2.169039 2.472686 8 C 3.072347 2.957528 4.126491 2.482812 3.326183 9 H 2.957557 2.620958 3.936658 2.783622 3.715613 10 H 4.126489 3.936628 5.191317 3.477648 4.235367 6 7 8 9 10 6 C 0.000000 7 H 1.094301 0.000000 8 C 1.336220 2.122445 0.000000 9 H 2.135732 3.105181 1.080166 0.000000 10 H 2.128959 2.496940 1.080445 1.801234 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 -1.533129 -0.484597 0.096601 2 1 0 -1.203365 -1.422529 0.518854 3 1 0 -2.593284 -0.465457 -0.110912 4 6 0 -0.722926 0.551060 -0.141037 5 1 0 -1.104500 1.489175 -0.555549 6 6 0 0.722911 0.551054 0.141033 7 1 0 1.104483 1.489171 0.555563 8 6 0 1.533138 -0.484584 -0.096600 9 1 0 1.203409 -1.422524 -0.518864 10 1 0 2.593291 -0.465429 0.110929 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2477311 5.6291526 4.6031767 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 70.5753427108 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001158 0.000001 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464984241811E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-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 -0.003112611 -0.000721147 -0.001005419 2 1 -0.000479356 0.000524766 -0.000011540 3 1 -0.000307040 -0.000111545 0.000078009 4 6 0.002057777 0.001716334 0.001352413 5 1 0.000251901 0.000608830 -0.000018109 6 6 0.002141119 0.001601438 -0.001350719 7 1 0.000653292 0.000103498 0.000016930 8 6 -0.001424160 -0.002859184 0.001005069 9 1 0.000399084 -0.000589253 0.000011352 10 1 -0.000180005 -0.000273738 -0.000077986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112611 RMS 0.001190598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004010359 RMS 0.001126120 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.25D-04 DEPred=-1.11D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.1213D-01 9.2248D-01 Trust test= 1.13D+00 RLast= 3.07D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.02107 0.02109 0.02812 0.02933 Eigenvalues --- 0.02933 0.02991 0.13597 0.15824 0.15999 Eigenvalues --- 0.16000 0.16000 0.16154 0.21309 0.22000 Eigenvalues --- 0.28697 0.33894 0.34377 0.35489 0.35844 Eigenvalues --- 0.35857 0.39941 0.58070 0.94117 RFO step: Lambda=-5.40831614D-05 EMin= 6.88331933D-04 Quartic linear search produced a step of 0.37110. Iteration 1 RMS(Cart)= 0.01600855 RMS(Int)= 0.00011050 Iteration 2 RMS(Cart)= 0.00016011 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04122 0.00017 0.00223 0.00115 0.00338 2.04460 R2 2.04174 -0.00011 0.00073 -0.00013 0.00060 2.04234 R3 2.52509 -0.00401 -0.00111 -0.00368 -0.00479 2.52030 R4 2.06792 -0.00060 0.00157 -0.00090 0.00067 2.06859 R5 2.78375 -0.00260 0.00018 -0.00365 -0.00347 2.78028 R6 2.06793 -0.00060 0.00157 -0.00091 0.00066 2.06859 R7 2.52509 -0.00401 -0.00111 -0.00368 -0.00479 2.52030 R8 2.04122 0.00017 0.00223 0.00115 0.00338 2.04460 R9 2.04174 -0.00011 0.00073 -0.00013 0.00060 2.04234 A1 1.97145 0.00065 0.00144 0.00358 0.00502 1.97647 A2 2.16207 -0.00074 -0.00114 -0.00440 -0.00553 2.15654 A3 2.14965 0.00009 -0.00030 0.00081 0.00050 2.15016 A4 2.11810 0.00006 0.00218 -0.00079 0.00139 2.11949 A5 2.16647 0.00003 -0.00327 0.00228 -0.00099 2.16547 A6 1.99849 -0.00009 0.00112 -0.00147 -0.00035 1.99814 A7 1.99849 -0.00009 0.00112 -0.00146 -0.00035 1.99814 A8 2.16649 0.00002 -0.00327 0.00226 -0.00102 2.16548 A9 2.11808 0.00007 0.00218 -0.00077 0.00140 2.11948 A10 2.16208 -0.00074 -0.00114 -0.00440 -0.00554 2.15654 A11 2.14966 0.00009 -0.00030 0.00080 0.00050 2.15016 A12 1.97144 0.00065 0.00145 0.00358 0.00503 1.97647 D1 -3.12399 -0.00013 -0.00250 -0.00404 -0.00654 -3.13052 D2 -0.00045 -0.00004 -0.00090 -0.00220 -0.00310 -0.00355 D3 0.01133 -0.00018 -0.00137 -0.00704 -0.00841 0.00291 D4 3.13486 -0.00010 0.00023 -0.00521 -0.00498 3.12988 D5 -2.44097 0.00004 0.05688 -0.02505 0.03182 -2.40915 D6 0.71756 -0.00004 0.05536 -0.02677 0.02859 0.74615 D7 0.68367 0.00012 0.05840 -0.02333 0.03506 0.71873 D8 -2.44098 0.00004 0.05687 -0.02505 0.03183 -2.40915 D9 -0.00045 -0.00004 -0.00090 -0.00220 -0.00310 -0.00355 D10 3.13487 -0.00010 0.00024 -0.00522 -0.00498 3.12989 D11 -3.12399 -0.00013 -0.00250 -0.00403 -0.00653 -3.13052 D12 0.01133 -0.00018 -0.00136 -0.00704 -0.00841 0.00292 Item Value Threshold Converged? Maximum Force 0.004010 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.044599 0.001800 NO RMS Displacement 0.016017 0.001200 NO Predicted change in Energy=-3.762415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327693 -0.901680 0.138601 2 1 0 1.847931 -0.054939 0.566401 3 1 0 1.972098 -1.749540 -0.045570 4 6 0 0.020922 -0.906221 -0.127953 5 1 0 -0.472243 -1.786753 -0.551872 6 6 0 -0.876467 0.231236 0.127952 7 1 0 -1.847590 -0.043476 0.551872 8 6 0 -0.567949 1.501075 -0.138600 9 1 0 0.376607 1.809985 -0.566405 10 1 0 -1.242570 2.325096 0.045575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081956 0.000000 3 H 1.080761 1.805990 0.000000 4 C 1.333688 2.131847 2.127219 0.000000 5 H 2.121291 3.103694 2.496503 1.094648 0.000000 6 C 2.478293 2.774253 3.473889 1.471260 2.167450 7 H 3.315076 3.695567 4.225826 2.167447 2.479686 8 C 3.073033 2.958831 4.126378 2.478297 3.315081 9 H 2.958839 2.631727 3.935363 2.774262 3.695576 10 H 4.126377 3.935355 5.190863 3.473893 4.225831 6 7 8 9 10 6 C 0.000000 7 H 1.094648 0.000000 8 C 1.333687 2.121289 0.000000 9 H 2.131847 3.103694 1.081956 0.000000 10 H 2.127220 2.496502 1.080761 1.805988 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 -1.533293 -0.481340 0.099458 2 1 0 -1.201800 -1.414232 0.535869 3 1 0 -2.593019 -0.462098 -0.111858 4 6 0 -0.720913 0.547399 -0.146420 5 1 0 -1.095788 1.479967 -0.580057 6 6 0 0.720909 0.547398 0.146419 7 1 0 1.095781 1.479965 0.580059 8 6 0 1.533295 -0.481337 -0.099458 9 1 0 1.201812 -1.414229 -0.535875 10 1 0 2.593021 -0.462092 0.111862 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3711452 5.6268675 4.6194669 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 70.6140367330 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000218 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464582442766E-01 A.U. after 10 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 0.000209396 -0.000197337 0.000015803 2 1 -0.000322691 -0.000339912 -0.000203646 3 1 -0.000149242 0.000258431 0.000067382 4 6 -0.000225876 0.000160588 0.000171195 5 1 0.000184711 0.000503967 0.000179008 6 6 0.000102570 -0.000257439 -0.000171089 7 1 0.000532964 0.000062381 -0.000178877 8 6 -0.000143003 0.000249869 -0.000016196 9 1 -0.000405463 -0.000234916 0.000203737 10 1 0.000216635 -0.000205631 -0.000067319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532964 RMS 0.000240002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557930 RMS 0.000259438 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -4.02D-05 DEPred=-3.76D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 3.5676D-01 2.0278D-01 Trust test= 1.07D+00 RLast= 6.76D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.02105 0.02108 0.02830 0.02933 Eigenvalues --- 0.02933 0.02992 0.13813 0.15849 0.15999 Eigenvalues --- 0.16000 0.16000 0.16155 0.22000 0.22138 Eigenvalues --- 0.32914 0.33894 0.34324 0.35489 0.35844 Eigenvalues --- 0.36218 0.40302 0.58070 0.85964 RFO step: Lambda=-1.30366290D-05 EMin= 5.89164805D-04 Quartic linear search produced a step of 0.08952. Iteration 1 RMS(Cart)= 0.02977340 RMS(Int)= 0.00035824 Iteration 2 RMS(Cart)= 0.00050692 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04460 -0.00050 0.00030 -0.00182 -0.00151 2.04309 R2 2.04234 -0.00030 0.00005 -0.00088 -0.00083 2.04151 R3 2.52030 -0.00028 -0.00043 -0.00010 -0.00053 2.51978 R4 2.06859 -0.00056 0.00006 -0.00198 -0.00192 2.06667 R5 2.78028 -0.00052 -0.00031 -0.00010 -0.00041 2.77987 R6 2.06859 -0.00056 0.00006 -0.00197 -0.00192 2.06667 R7 2.52030 -0.00028 -0.00043 -0.00010 -0.00053 2.51978 R8 2.04460 -0.00050 0.00030 -0.00181 -0.00151 2.04309 R9 2.04234 -0.00030 0.00005 -0.00088 -0.00083 2.04151 A1 1.97647 0.00004 0.00045 -0.00024 0.00021 1.97668 A2 2.15654 -0.00016 -0.00050 -0.00097 -0.00147 2.15507 A3 2.15016 0.00012 0.00005 0.00121 0.00126 2.15141 A4 2.11949 -0.00009 0.00012 0.00123 0.00136 2.12084 A5 2.16547 0.00035 -0.00009 0.00011 0.00002 2.16549 A6 1.99814 -0.00026 -0.00003 -0.00134 -0.00138 1.99677 A7 1.99814 -0.00026 -0.00003 -0.00134 -0.00137 1.99677 A8 2.16548 0.00035 -0.00009 0.00011 0.00002 2.16550 A9 2.11948 -0.00009 0.00013 0.00123 0.00136 2.12084 A10 2.15654 -0.00016 -0.00050 -0.00097 -0.00147 2.15507 A11 2.15016 0.00012 0.00004 0.00121 0.00126 2.15141 A12 1.97647 0.00004 0.00045 -0.00024 0.00022 1.97668 D1 -3.13052 -0.00001 -0.00059 -0.00054 -0.00113 -3.13165 D2 -0.00355 -0.00001 -0.00028 -0.00073 -0.00101 -0.00456 D3 0.00291 0.00000 -0.00075 0.00012 -0.00063 0.00228 D4 3.12988 0.00000 -0.00045 -0.00007 -0.00051 3.12937 D5 -2.40915 0.00003 0.00285 0.05244 0.05529 -2.35386 D6 0.74615 0.00003 0.00256 0.05260 0.05516 0.80131 D7 0.71873 0.00004 0.00314 0.05228 0.05542 0.77416 D8 -2.40915 0.00003 0.00285 0.05244 0.05529 -2.35386 D9 -0.00355 -0.00001 -0.00028 -0.00074 -0.00101 -0.00456 D10 3.12989 0.00000 -0.00045 -0.00006 -0.00051 3.12938 D11 -3.13052 -0.00001 -0.00058 -0.00055 -0.00113 -3.13165 D12 0.00292 0.00000 -0.00075 0.00012 -0.00063 0.00229 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.073212 0.001800 NO RMS Displacement 0.029817 0.001200 NO Predicted change in Energy=-6.914527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327942 -0.909597 0.149621 2 1 0 1.844354 -0.076100 0.605142 3 1 0 1.971614 -1.754968 -0.045648 4 6 0 0.025472 -0.900668 -0.135809 5 1 0 -0.466459 -1.766063 -0.588721 6 6 0 -0.870009 0.234369 0.135807 7 1 0 -1.826124 -0.042666 0.588722 8 6 0 -0.575592 1.503158 -0.149622 9 1 0 0.355196 1.811429 -0.605146 10 1 0 -1.247961 2.325887 0.045652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081156 0.000000 3 H 1.080322 1.805082 0.000000 4 C 1.333408 2.130082 2.127304 0.000000 5 H 2.120980 3.101796 2.497849 1.093634 0.000000 6 C 2.477869 2.772081 3.473500 1.471044 2.165530 7 H 3.300380 3.670667 4.213931 2.165530 2.491015 8 C 3.087778 2.986614 4.136961 2.477871 3.300382 9 H 2.986618 2.691682 3.955380 2.772086 3.670672 10 H 4.136961 3.955374 5.198786 3.473502 4.213933 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.333408 2.120979 0.000000 9 H 2.130083 3.101797 1.081156 0.000000 10 H 2.127305 2.497848 1.080322 1.805081 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 -1.540336 -0.475863 0.104671 2 1 0 -1.219279 -1.397549 0.569769 3 1 0 -2.596549 -0.457587 -0.121548 4 6 0 -0.718600 0.541155 -0.156867 5 1 0 -1.079922 1.463379 -0.620531 6 6 0 0.718599 0.541154 0.156866 7 1 0 1.079919 1.463378 0.620533 8 6 0 1.540337 -0.475861 -0.104671 9 1 0 1.219286 -1.397547 -0.569772 10 1 0 2.596550 -0.457584 0.121553 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5631790 5.5789184 4.6193592 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 70.6033721350 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000915 0.000000 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464535202916E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 0.000019380 -0.000109413 -0.000056804 2 1 -0.000037744 0.000015030 -0.000029491 3 1 -0.000082088 0.000061426 0.000027582 4 6 0.000093672 0.000096792 0.000110312 5 1 -0.000043986 0.000000806 -0.000010995 6 6 0.000115173 0.000068175 -0.000110061 7 1 -0.000009203 -0.000042908 0.000010862 8 6 -0.000101668 0.000044702 0.000056776 9 1 0.000005885 -0.000040357 0.000029466 10 1 0.000040579 -0.000094252 -0.000027647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115173 RMS 0.000064080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110468 RMS 0.000052487 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -4.72D-06 DEPred=-6.91D-06 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 3.5676D-01 3.3222D-01 Trust test= 6.83D-01 RLast= 1.11D-01 DXMaxT set to 3.32D-01 ITU= 1 1 1 0 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.02082 0.02109 0.02772 0.02933 Eigenvalues --- 0.02933 0.02993 0.13074 0.15871 0.15985 Eigenvalues --- 0.15999 0.16000 0.16000 0.20952 0.22000 Eigenvalues --- 0.31773 0.33894 0.34444 0.35489 0.35504 Eigenvalues --- 0.35844 0.39000 0.58070 0.80990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.46716452D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77243 0.22757 Iteration 1 RMS(Cart)= 0.01200532 RMS(Int)= 0.00006037 Iteration 2 RMS(Cart)= 0.00008698 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04309 -0.00002 0.00034 -0.00028 0.00006 2.04315 R2 2.04151 -0.00010 0.00019 -0.00041 -0.00022 2.04129 R3 2.51978 -0.00011 0.00012 -0.00021 -0.00009 2.51968 R4 2.06667 0.00002 0.00044 -0.00028 0.00016 2.06683 R5 2.77987 -0.00009 0.00009 -0.00060 -0.00051 2.77936 R6 2.06667 0.00002 0.00044 -0.00028 0.00016 2.06683 R7 2.51978 -0.00011 0.00012 -0.00021 -0.00009 2.51968 R8 2.04309 -0.00002 0.00034 -0.00028 0.00006 2.04315 R9 2.04151 -0.00010 0.00019 -0.00041 -0.00022 2.04129 A1 1.97668 0.00004 -0.00005 0.00038 0.00033 1.97701 A2 2.15507 -0.00004 0.00033 -0.00052 -0.00019 2.15488 A3 2.15141 0.00000 -0.00029 0.00015 -0.00014 2.15128 A4 2.12084 0.00000 -0.00031 -0.00033 -0.00064 2.12020 A5 2.16549 0.00008 0.00000 0.00110 0.00109 2.16659 A6 1.99677 -0.00008 0.00031 -0.00076 -0.00044 1.99632 A7 1.99677 -0.00008 0.00031 -0.00076 -0.00044 1.99632 A8 2.16550 0.00008 0.00000 0.00109 0.00109 2.16659 A9 2.12084 0.00000 -0.00031 -0.00033 -0.00064 2.12020 A10 2.15507 -0.00004 0.00033 -0.00053 -0.00019 2.15488 A11 2.15141 0.00000 -0.00029 0.00015 -0.00014 2.15128 A12 1.97668 0.00004 -0.00005 0.00038 0.00033 1.97701 D1 -3.13165 -0.00002 0.00026 -0.00109 -0.00083 -3.13248 D2 -0.00456 -0.00002 0.00023 -0.00056 -0.00033 -0.00490 D3 0.00228 -0.00002 0.00014 -0.00069 -0.00055 0.00173 D4 3.12937 -0.00002 0.00012 -0.00017 -0.00005 3.12932 D5 -2.35386 -0.00002 -0.01258 -0.00934 -0.02192 -2.37578 D6 0.80131 -0.00002 -0.01255 -0.00983 -0.02239 0.77893 D7 0.77416 -0.00002 -0.01261 -0.00885 -0.02146 0.75270 D8 -2.35386 -0.00002 -0.01258 -0.00934 -0.02192 -2.37578 D9 -0.00456 -0.00002 0.00023 -0.00056 -0.00033 -0.00489 D10 3.12938 -0.00002 0.00012 -0.00017 -0.00005 3.12932 D11 -3.13165 -0.00002 0.00026 -0.00109 -0.00083 -3.13248 D12 0.00229 -0.00002 0.00014 -0.00069 -0.00055 0.00174 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.030975 0.001800 NO RMS Displacement 0.012000 0.001200 NO Predicted change in Energy=-1.184146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328164 -0.907097 0.145306 2 1 0 1.846320 -0.068145 0.588752 3 1 0 1.971363 -1.753795 -0.045059 4 6 0 0.024031 -0.902459 -0.132293 5 1 0 -0.469030 -1.773265 -0.573663 6 6 0 -0.872089 0.233385 0.132293 7 1 0 -1.833728 -0.043491 0.573665 8 6 0 -0.573109 1.502792 -0.145307 9 1 0 0.363390 1.811487 -0.588754 10 1 0 -1.246880 2.325371 0.045060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081189 0.000000 3 H 1.080205 1.805206 0.000000 4 C 1.333359 2.129958 2.127083 0.000000 5 H 2.120630 3.101530 2.497062 1.093718 0.000000 6 C 2.478301 2.772908 3.473551 1.470775 2.165057 7 H 3.305581 3.680162 4.217425 2.165057 2.484126 8 C 3.083319 2.976629 4.133975 2.478302 3.305582 9 H 2.976630 2.668074 3.948723 2.772910 3.680163 10 H 4.133974 3.948722 5.196614 3.473551 4.217426 6 7 8 9 10 6 C 0.000000 7 H 1.093719 0.000000 8 C 1.333359 2.120630 0.000000 9 H 2.129959 3.101530 1.081189 0.000000 10 H 2.127083 2.497062 1.080205 1.805206 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 -1.538253 -0.477758 0.102422 2 1 0 -1.213052 -1.404191 0.555119 3 1 0 -2.595647 -0.458287 -0.117535 4 6 0 -0.719417 0.543224 -0.152427 5 1 0 -1.085212 1.469686 -0.604181 6 6 0 0.719417 0.543224 0.152427 7 1 0 1.085211 1.469685 0.604182 8 6 0 1.538254 -0.477758 -0.102422 9 1 0 1.213053 -1.404191 -0.555120 10 1 0 2.595647 -0.458287 0.117537 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5138592 5.5951171 4.6180691 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 70.6118008054 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000315 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523002294E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 0.000137899 -0.000017547 -0.000005975 2 1 -0.000015372 -0.000024061 0.000002140 3 1 -0.000026578 0.000027065 0.000019419 4 6 -0.000051784 0.000004590 -0.000033163 5 1 -0.000020668 -0.000019764 0.000004457 6 6 -0.000007739 -0.000051646 0.000033206 7 1 -0.000024003 -0.000015475 -0.000004455 8 6 0.000015075 0.000138407 0.000005945 9 1 -0.000026947 -0.000009390 -0.000002135 10 1 0.000020118 -0.000032178 -0.000019440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138407 RMS 0.000042173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097297 RMS 0.000030535 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.22D-06 DEPred=-1.18D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 5.5872D-01 1.3177D-01 Trust test= 1.03D+00 RLast= 4.39D-02 DXMaxT set to 3.32D-01 ITU= 1 1 1 1 0 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.02109 0.02162 0.02754 0.02933 Eigenvalues --- 0.02933 0.03130 0.13172 0.15740 0.15915 Eigenvalues --- 0.15999 0.16000 0.16000 0.19884 0.22000 Eigenvalues --- 0.31096 0.33894 0.34178 0.34999 0.35489 Eigenvalues --- 0.35844 0.38989 0.58070 0.88636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-4.48951294D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01806 -0.02404 0.00597 Iteration 1 RMS(Cart)= 0.00078797 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04315 -0.00003 0.00001 -0.00011 -0.00010 2.04305 R2 2.04129 -0.00004 0.00000 -0.00013 -0.00013 2.04116 R3 2.51968 0.00010 0.00000 0.00010 0.00010 2.51979 R4 2.06683 0.00002 0.00001 0.00004 0.00005 2.06688 R5 2.77936 0.00004 -0.00001 0.00002 0.00001 2.77937 R6 2.06683 0.00002 0.00001 0.00004 0.00005 2.06688 R7 2.51968 0.00010 0.00000 0.00010 0.00010 2.51978 R8 2.04315 -0.00003 0.00001 -0.00011 -0.00010 2.04305 R9 2.04129 -0.00004 0.00000 -0.00013 -0.00013 2.04116 A1 1.97701 0.00000 0.00000 0.00000 0.00001 1.97702 A2 2.15488 0.00000 0.00001 0.00000 0.00000 2.15488 A3 2.15128 0.00000 -0.00001 0.00000 -0.00001 2.15126 A4 2.12020 -0.00001 -0.00002 -0.00004 -0.00006 2.12014 A5 2.16659 0.00003 0.00002 0.00016 0.00018 2.16676 A6 1.99632 -0.00002 0.00000 -0.00012 -0.00012 1.99620 A7 1.99632 -0.00002 0.00000 -0.00012 -0.00012 1.99620 A8 2.16659 0.00003 0.00002 0.00016 0.00018 2.16676 A9 2.12020 -0.00001 -0.00002 -0.00004 -0.00006 2.12014 A10 2.15488 0.00000 0.00001 0.00000 0.00000 2.15488 A11 2.15128 0.00000 -0.00001 0.00000 -0.00001 2.15126 A12 1.97701 0.00000 0.00000 0.00001 0.00001 1.97702 D1 -3.13248 0.00002 -0.00001 0.00067 0.00066 -3.13182 D2 -0.00490 0.00000 0.00000 0.00010 0.00010 -0.00479 D3 0.00173 0.00000 -0.00001 -0.00007 -0.00008 0.00165 D4 3.12932 -0.00002 0.00000 -0.00064 -0.00063 3.12869 D5 -2.37578 0.00000 -0.00073 -0.00092 -0.00165 -2.37743 D6 0.77893 0.00001 -0.00073 -0.00040 -0.00113 0.77780 D7 0.75270 -0.00001 -0.00072 -0.00145 -0.00217 0.75053 D8 -2.37578 0.00000 -0.00073 -0.00092 -0.00165 -2.37743 D9 -0.00489 0.00000 0.00000 0.00010 0.00010 -0.00479 D10 3.12932 -0.00002 0.00000 -0.00064 -0.00064 3.12869 D11 -3.13248 0.00002 -0.00001 0.00067 0.00066 -3.13182 D12 0.00174 0.00000 -0.00001 -0.00007 -0.00008 0.00165 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002131 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-5.983019D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328377 -0.907048 0.144874 2 1 0 1.846724 -0.068016 0.587819 3 1 0 1.971282 -1.754022 -0.044876 4 6 0 0.024076 -0.902450 -0.132195 5 1 0 -0.469280 -1.773646 -0.572536 6 6 0 -0.872069 0.233426 0.132195 7 1 0 -1.834158 -0.043645 0.572537 8 6 0 -0.573012 1.502988 -0.144874 9 1 0 0.363611 1.811849 -0.587821 10 1 0 -1.247119 2.325345 0.044876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081138 0.000000 3 H 1.080138 1.805113 0.000000 4 C 1.333413 2.129964 2.127067 0.000000 5 H 2.120669 3.101527 2.497029 1.093747 0.000000 6 C 2.478468 2.773139 3.473608 1.470779 2.165000 7 H 3.306053 3.680994 4.217578 2.165000 2.483342 8 C 3.083424 2.976578 4.134192 2.478468 3.306053 9 H 2.976578 2.667517 3.949029 2.773139 3.680995 10 H 4.134192 3.949029 5.196864 3.473608 4.217578 6 7 8 9 10 6 C 0.000000 7 H 1.093747 0.000000 8 C 1.333413 2.120669 0.000000 9 H 2.129964 3.101528 1.081138 0.000000 10 H 2.127067 2.497029 1.080138 1.805113 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 -1.538323 -0.477876 0.102170 2 1 0 -1.213109 -1.404510 0.554327 3 1 0 -2.595794 -0.458005 -0.117047 4 6 0 -0.719458 0.543262 -0.152244 5 1 0 -1.085460 1.470197 -0.602929 6 6 0 0.719458 0.543262 0.152244 7 1 0 1.085460 1.470197 0.602929 8 6 0 1.538323 -0.477876 -0.102170 9 1 0 1.213110 -1.404509 -0.554327 10 1 0 2.595794 -0.458005 0.117047 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5134340 5.5950047 4.6173331 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 70.6109548233 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522528913E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-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 0.000030762 -0.000018464 0.000020385 2 1 -0.000001913 0.000004139 -0.000007047 3 1 -0.000003861 0.000008566 -0.000007875 4 6 -0.000012858 0.000001742 0.000015118 5 1 -0.000004287 -0.000005889 -0.000009596 6 6 -0.000001379 -0.000012976 -0.000015101 7 1 -0.000006697 -0.000002783 0.000009595 8 6 -0.000010791 0.000034274 -0.000020415 9 1 0.000003595 -0.000002842 0.000007059 10 1 0.000007430 -0.000005767 0.000007876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034274 RMS 0.000012829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025627 RMS 0.000008710 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -4.73D-08 DEPred=-5.98D-08 R= 7.91D-01 Trust test= 7.91D-01 RLast= 3.65D-03 DXMaxT set to 3.32D-01 ITU= 0 1 1 1 1 0 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.02109 0.02255 0.02811 0.02933 Eigenvalues --- 0.02933 0.04414 0.12598 0.15691 0.15948 Eigenvalues --- 0.15999 0.16000 0.16000 0.19121 0.22000 Eigenvalues --- 0.30697 0.33086 0.33894 0.34996 0.35489 Eigenvalues --- 0.35844 0.39109 0.58070 0.82120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-5.01538094D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82625 0.19660 -0.01691 -0.00594 Iteration 1 RMS(Cart)= 0.00006202 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00001 -0.00003 -0.00002 2.04304 R2 2.04116 -0.00001 0.00001 -0.00004 -0.00003 2.04113 R3 2.51979 0.00003 -0.00002 0.00006 0.00003 2.51982 R4 2.06688 0.00001 -0.00002 0.00004 0.00002 2.06690 R5 2.77937 0.00001 -0.00002 0.00003 0.00001 2.77938 R6 2.06688 0.00001 -0.00002 0.00004 0.00002 2.06690 R7 2.51978 0.00003 -0.00002 0.00006 0.00003 2.51982 R8 2.04305 0.00000 0.00001 -0.00003 -0.00002 2.04304 R9 2.04116 -0.00001 0.00001 -0.00004 -0.00003 2.04113 A1 1.97702 0.00000 0.00001 0.00002 0.00002 1.97704 A2 2.15488 0.00000 -0.00001 -0.00001 -0.00003 2.15485 A3 2.15126 0.00000 0.00001 0.00000 0.00001 2.15127 A4 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A5 2.16676 0.00001 -0.00001 0.00004 0.00004 2.16680 A6 1.99620 0.00000 0.00000 -0.00003 -0.00003 1.99617 A7 1.99620 0.00000 0.00000 -0.00003 -0.00003 1.99617 A8 2.16676 0.00001 -0.00001 0.00004 0.00004 2.16680 A9 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A10 2.15488 0.00000 -0.00001 -0.00001 -0.00003 2.15485 A11 2.15126 0.00000 0.00001 0.00000 0.00001 2.15127 A12 1.97702 0.00000 0.00001 0.00002 0.00002 1.97704 D1 -3.13182 -0.00001 -0.00014 -0.00008 -0.00022 -3.13204 D2 -0.00479 0.00000 -0.00003 -0.00002 -0.00005 -0.00484 D3 0.00165 0.00001 0.00000 0.00009 0.00009 0.00174 D4 3.12869 0.00001 0.00011 0.00015 0.00026 3.12894 D5 -2.37743 0.00000 0.00011 -0.00005 0.00007 -2.37736 D6 0.77780 -0.00001 0.00001 -0.00010 -0.00009 0.77770 D7 0.75053 0.00001 0.00022 0.00001 0.00022 0.75075 D8 -2.37743 0.00000 0.00011 -0.00005 0.00007 -2.37736 D9 -0.00479 0.00000 -0.00003 -0.00002 -0.00005 -0.00484 D10 3.12869 0.00001 0.00011 0.00015 0.00026 3.12894 D11 -3.13182 -0.00001 -0.00014 -0.00008 -0.00022 -3.13204 D12 0.00165 0.00001 0.00000 0.00009 0.00009 0.00174 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-8.511675D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2748 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4655 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2582 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4752 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1463 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3738 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3738 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1463 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4752 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4655 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2582 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2748 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4403 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2746 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0948 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2605 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2167 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5644 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0021 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2167 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2745 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2605 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4403 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328377 -0.907048 0.144874 2 1 0 1.846724 -0.068016 0.587819 3 1 0 1.971282 -1.754022 -0.044876 4 6 0 0.024076 -0.902450 -0.132195 5 1 0 -0.469280 -1.773646 -0.572536 6 6 0 -0.872069 0.233426 0.132195 7 1 0 -1.834158 -0.043645 0.572537 8 6 0 -0.573012 1.502988 -0.144874 9 1 0 0.363611 1.811849 -0.587821 10 1 0 -1.247119 2.325345 0.044876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081138 0.000000 3 H 1.080138 1.805113 0.000000 4 C 1.333413 2.129964 2.127067 0.000000 5 H 2.120669 3.101527 2.497029 1.093747 0.000000 6 C 2.478468 2.773139 3.473608 1.470779 2.165000 7 H 3.306053 3.680994 4.217578 2.165000 2.483342 8 C 3.083424 2.976578 4.134192 2.478468 3.306053 9 H 2.976578 2.667517 3.949029 2.773139 3.680995 10 H 4.134192 3.949029 5.196864 3.473608 4.217578 6 7 8 9 10 6 C 0.000000 7 H 1.093747 0.000000 8 C 1.333413 2.120669 0.000000 9 H 2.129964 3.101528 1.081138 0.000000 10 H 2.127067 2.497029 1.080138 1.805113 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 -1.538323 -0.477876 0.102170 2 1 0 -1.213109 -1.404510 0.554327 3 1 0 -2.595794 -0.458005 -0.117047 4 6 0 -0.719458 0.543262 -0.152244 5 1 0 -1.085460 1.470197 -0.602929 6 6 0 0.719458 0.543262 0.152244 7 1 0 1.085460 1.470197 0.602929 8 6 0 1.538323 -0.477876 -0.102170 9 1 0 1.213110 -1.404509 -0.554327 10 1 0 2.595794 -0.458005 0.117047 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5134340 5.5950047 4.6173331 ********************************************************************** 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 -- -1.03432 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53669 -0.47184 -0.43498 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06361 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47757 0.37312 -0.22777 -0.04133 2 1PX 0.11686 0.02856 -0.10601 0.12951 0.34818 3 1PY 0.10339 0.09708 -0.13105 0.29625 -0.14088 4 1PZ -0.02202 -0.02763 0.01884 -0.11763 0.09457 5 2 H 1S 0.14536 0.17415 0.22756 -0.26518 0.14751 6 3 H 1S 0.12215 0.21093 0.22885 -0.17466 -0.25331 7 4 C 1S 0.50840 0.32406 -0.28403 0.30964 0.00228 8 1PX 0.05421 -0.22631 -0.23242 -0.14598 0.29118 9 1PY -0.08924 -0.10313 -0.23134 0.13396 -0.30508 10 1PZ 0.03971 0.01370 0.01212 -0.12950 0.11785 11 5 H 1S 0.18136 0.13801 -0.19874 0.27754 -0.26569 12 6 C 1S 0.50840 -0.32406 -0.28403 -0.30964 0.00228 13 1PX -0.05421 -0.22631 0.23242 -0.14598 -0.29118 14 1PY -0.08924 0.10313 -0.23134 -0.13396 -0.30508 15 1PZ -0.03971 0.01370 -0.01212 -0.12950 -0.11785 16 7 H 1S 0.18136 -0.13801 -0.19874 -0.27754 -0.26569 17 8 C 1S 0.36781 -0.47757 0.37312 0.22777 -0.04133 18 1PX -0.11686 0.02856 0.10601 0.12951 -0.34818 19 1PY 0.10339 -0.09708 -0.13105 -0.29625 -0.14088 20 1PZ 0.02202 -0.02763 -0.01884 -0.11763 -0.09457 21 9 H 1S 0.14536 -0.17415 0.22756 0.26518 0.14751 22 10 H 1S 0.12215 -0.21093 0.22885 0.17466 -0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53669 -0.47184 -0.43498 -0.41335 1 1 C 1S -0.01895 0.01255 0.01538 -0.00804 -0.04587 2 1PX 0.15635 0.44847 -0.19217 -0.31090 -0.14280 3 1PY 0.40273 0.07140 0.38444 0.11576 0.06705 4 1PZ -0.16566 0.15116 -0.08603 -0.12724 0.42741 5 2 H 1S -0.27102 0.09250 -0.31053 -0.21706 0.04653 6 3 H 1S -0.09520 -0.32548 0.17136 0.27261 0.01834 7 4 C 1S 0.00865 0.05358 -0.08177 0.05076 0.02543 8 1PX -0.31053 -0.04400 -0.06031 0.40072 -0.08553 9 1PY -0.30628 -0.24140 -0.20678 -0.14843 0.32672 10 1PZ 0.00014 0.24773 0.25004 0.11116 0.38984 11 5 H 1S -0.11287 -0.17839 -0.25739 -0.23391 0.14542 12 6 C 1S 0.00865 -0.05358 0.08178 0.05076 -0.02543 13 1PX 0.31053 -0.04400 -0.06032 -0.40072 -0.08553 14 1PY -0.30628 0.24140 0.20677 -0.14843 -0.32672 15 1PZ -0.00014 0.24773 0.25004 -0.11116 0.38984 16 7 H 1S -0.11287 0.17839 0.25739 -0.23391 -0.14542 17 8 C 1S -0.01895 -0.01255 -0.01538 -0.00804 0.04587 18 1PX -0.15635 0.44847 -0.19217 0.31090 -0.14280 19 1PY 0.40273 -0.07140 -0.38444 0.11576 -0.06705 20 1PZ 0.16566 0.15116 -0.08603 0.12724 0.42741 21 9 H 1S -0.27102 -0.09251 0.31053 -0.21706 -0.04653 22 10 H 1S -0.09520 0.32548 -0.17136 0.27261 -0.01834 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06361 0.15998 0.19574 1 1 C 1S 0.02266 0.02393 0.03305 -0.00370 -0.08192 2 1PX -0.07048 -0.07665 0.10628 0.13606 -0.01760 3 1PY 0.23473 0.23117 -0.13207 -0.00093 -0.29747 4 1PZ 0.49378 0.48060 -0.40995 0.03064 0.09041 5 2 H 1S -0.00855 0.00159 0.00257 -0.09532 -0.25142 6 3 H 1S -0.01039 -0.00731 -0.01035 0.21664 0.08780 7 4 C 1S -0.00549 -0.00898 -0.00690 0.27189 -0.03602 8 1PX -0.07227 0.08608 -0.09143 0.57613 -0.04520 9 1PY 0.11060 -0.16864 0.21609 -0.02100 -0.35063 10 1PZ 0.41746 -0.41346 0.49324 0.12135 0.20117 11 5 H 1S -0.06051 -0.04697 -0.06006 0.05917 0.39830 12 6 C 1S -0.00549 0.00898 -0.00690 -0.27189 -0.03602 13 1PX 0.07227 0.08608 0.09143 0.57613 0.04520 14 1PY 0.11060 0.16864 0.21609 0.02100 -0.35063 15 1PZ -0.41746 -0.41346 -0.49324 0.12135 -0.20117 16 7 H 1S -0.06051 0.04697 -0.06006 -0.05917 0.39830 17 8 C 1S 0.02266 -0.02393 0.03305 0.00370 -0.08192 18 1PX 0.07048 -0.07665 -0.10629 0.13606 0.01760 19 1PY 0.23473 -0.23117 -0.13207 0.00093 -0.29747 20 1PZ -0.49378 0.48060 0.40995 0.03064 -0.09041 21 9 H 1S -0.00855 -0.00159 0.00257 0.09532 -0.25142 22 10 H 1S -0.01039 0.00731 -0.01035 -0.21664 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.07947 -0.19045 0.09222 0.17755 0.40754 2 1PX 0.07985 -0.22667 0.44257 -0.37062 -0.11908 3 1PY -0.18258 -0.36091 0.12667 0.07859 0.09166 4 1PZ 0.10781 0.11591 0.04470 -0.10380 -0.05627 5 2 H 1S -0.30255 -0.13351 -0.13414 0.08325 -0.15172 6 3 H 1S 0.04517 -0.02365 0.34995 -0.45972 -0.39267 7 4 C 1S -0.24514 0.39089 -0.26628 0.04281 -0.23181 8 1PX -0.04806 -0.15174 0.17590 0.22245 0.20497 9 1PY -0.29875 -0.22518 0.14662 -0.12027 0.03938 10 1PZ 0.07860 0.03271 -0.04457 0.08818 0.00848 11 5 H 1S 0.43697 -0.15057 0.10862 0.14943 0.18326 12 6 C 1S 0.24514 -0.39089 -0.26628 -0.04281 -0.23181 13 1PX -0.04806 -0.15174 -0.17590 0.22245 -0.20496 14 1PY 0.29875 0.22518 0.14662 0.12027 0.03938 15 1PZ 0.07860 0.03271 0.04457 0.08818 -0.00848 16 7 H 1S -0.43697 0.15057 0.10862 -0.14944 0.18326 17 8 C 1S -0.07947 0.19045 0.09223 -0.17755 0.40754 18 1PX 0.07985 -0.22667 -0.44257 -0.37062 0.11907 19 1PY 0.18258 0.36091 0.12667 -0.07860 0.09166 20 1PZ 0.10781 0.11591 -0.04470 -0.10380 0.05627 21 9 H 1S 0.30255 0.13351 -0.13414 -0.08325 -0.15172 22 10 H 1S -0.04517 0.02365 0.34995 0.45973 -0.39267 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20113 -0.37796 2 1PX -0.07846 -0.06685 3 1PY 0.30203 0.14905 4 1PZ -0.14616 -0.06874 5 2 H 1S 0.42480 0.40844 6 3 H 1S 0.02421 0.16860 7 4 C 1S -0.17940 -0.01339 8 1PX 0.11258 -0.02085 9 1PY -0.15709 -0.28344 10 1PZ 0.10933 0.08054 11 5 H 1S 0.27978 0.20749 12 6 C 1S -0.17940 0.01339 13 1PX -0.11258 -0.02085 14 1PY -0.15709 0.28344 15 1PZ -0.10933 0.08054 16 7 H 1S 0.27978 -0.20749 17 8 C 1S -0.20113 0.37796 18 1PX 0.07846 -0.06685 19 1PY 0.30203 -0.14905 20 1PZ 0.14616 -0.06874 21 9 H 1S 0.42480 -0.40844 22 10 H 1S 0.02421 -0.16860 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03932 1.09645 3 1PY -0.05134 -0.04587 1.06594 4 1PZ 0.00987 0.02896 -0.02951 1.04953 5 2 H 1S 0.55356 0.27016 -0.68632 0.34059 0.84622 6 3 H 1S 0.55678 -0.79041 0.04341 -0.17553 -0.00047 7 4 C 1S 0.32542 0.32347 0.38964 -0.09262 0.00428 8 1PX -0.30036 -0.11396 -0.39574 -0.05572 0.01144 9 1PY -0.39598 -0.40488 -0.19130 0.40205 0.01452 10 1PZ 0.09586 -0.05714 0.39949 0.79975 -0.00337 11 5 H 1S -0.00798 -0.00465 -0.02166 0.01318 0.08890 12 6 C 1S -0.00453 -0.01840 0.00051 -0.01513 -0.01915 13 1PX 0.01081 0.02878 0.00663 -0.00265 0.02848 14 1PY 0.00786 -0.00177 -0.01070 -0.03008 0.00012 15 1PZ 0.00458 0.02115 0.01217 -0.01011 0.00392 16 7 H 1S 0.03271 0.04103 0.00362 -0.07032 0.00638 17 8 C 1S -0.01062 -0.01277 0.01818 0.03161 0.00229 18 1PX 0.01277 0.00768 0.00471 0.00011 -0.00958 19 1PY 0.01818 -0.00471 0.04766 0.09509 -0.00111 20 1PZ -0.03161 0.00011 -0.09509 -0.13941 0.00728 21 9 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01503 22 10 H 1S 0.00387 0.00206 -0.00700 -0.00999 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10585 8 1PX -0.00120 -0.01169 0.97877 9 1PY 0.00992 0.05838 -0.02667 1.03798 10 1PZ -0.00280 -0.02512 0.00893 -0.03114 0.99012 11 5 H 1S -0.02233 0.56275 -0.27292 0.68037 -0.32741 12 6 C 1S 0.05262 0.26146 0.46085 -0.02298 0.10656 13 1PX -0.07810 -0.46085 -0.63712 0.02241 -0.18300 14 1PY -0.00601 -0.02298 -0.02241 0.09255 -0.01956 15 1PZ -0.01769 -0.10656 -0.18300 0.01956 0.18116 16 7 H 1S -0.01135 -0.02064 -0.02968 0.01340 0.01622 17 8 C 1S 0.00387 -0.00453 -0.01081 0.00786 -0.00458 18 1PX -0.00206 0.01840 0.02878 0.00177 0.02115 19 1PY -0.00700 0.00051 -0.00663 -0.01070 -0.01217 20 1PZ 0.00999 0.01513 -0.00265 0.03008 -0.01011 21 9 H 1S -0.00279 -0.01915 -0.02848 0.00012 -0.00392 22 10 H 1S 0.00861 0.05262 0.07810 -0.00601 0.01769 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02064 1.10585 13 1PX 0.02968 0.01169 0.97877 14 1PY 0.01340 0.05838 0.02667 1.03798 15 1PZ -0.01622 0.02512 0.00893 0.03114 0.99012 16 7 H 1S -0.00240 0.56275 0.27292 0.68037 0.32741 17 8 C 1S 0.03271 0.32542 0.30036 -0.39598 -0.09586 18 1PX -0.04103 -0.32347 -0.11396 0.40488 -0.05714 19 1PY 0.00362 0.38964 0.39574 -0.19130 -0.39949 20 1PZ 0.07032 0.09262 -0.05572 -0.40205 0.79975 21 9 H 1S 0.00638 0.00428 -0.01144 0.01452 0.00337 22 10 H 1S -0.01135 -0.01424 0.00120 0.00992 0.00280 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S -0.00798 1.11920 18 1PX 0.00465 0.03932 1.09645 19 1PY -0.02166 -0.05134 0.04587 1.06594 20 1PZ -0.01318 -0.00987 0.02896 0.02951 1.04953 21 9 H 1S 0.08890 0.55356 -0.27016 -0.68632 -0.34059 22 10 H 1S -0.02233 0.55678 0.79041 0.04341 0.17554 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04953 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06594 4 1PZ 1.04953 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10585 8 1PX 0.97877 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85878 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85878 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06594 20 1PZ 1.04953 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846220 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112714 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858776 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112714 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 0.858776 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.846220 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.331126 2 H 0.153780 3 H 0.148837 4 C -0.112714 5 H 0.141224 6 C -0.112714 7 H 0.141224 8 C -0.331127 9 H 0.153780 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 4 C 0.028510 6 C 0.028510 8 C -0.028510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061095482334D+01 E-N=-1.143422843743D+02 KE=-1.311234136425D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034317 -1.013626 2 O -0.942009 -0.919937 3 O -0.802822 -0.789244 4 O -0.683121 -0.673578 5 O -0.614235 -0.577718 6 O -0.544824 -0.475393 7 O -0.536693 -0.498284 8 O -0.471838 -0.460850 9 O -0.434984 -0.423348 10 O -0.413353 -0.383770 11 O -0.358994 -0.340422 12 V 0.019435 -0.241453 13 V 0.063606 -0.213463 14 V 0.159980 -0.164501 15 V 0.195744 -0.190151 16 V 0.210845 -0.215661 17 V 0.214472 -0.145245 18 V 0.217528 -0.160819 19 V 0.232866 -0.178402 20 V 0.233338 -0.205567 21 V 0.235899 -0.192276 22 V 0.242627 -0.195000 Total kinetic energy from orbitals=-1.311234136425D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C4H6|HJT14|06-Dec-2016|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,1.3283766392,-0.9070478898,0.14487418 78|H,1.8467240711,-0.0680158942,0.5878192017|H,1.9712823342,-1.7540215 019,-0.0448758217|C,0.024075503,-0.9024500661,-0.1321946656|H,-0.46927 97839,-1.7736464219,-0.5725355761|C,-0.8720692911,0.2334259511,0.13219 50248|H,-1.8341576083,-0.0436445339,0.5725367755|C,-0.5730119414,1.502 987619,-0.1448744528|H,0.3636106958,1.8118494686,-0.5878207328|H,-1.24 71186186,2.3253452693,0.0448760591||Version=EM64W-G09RevD.01|State=1-A |HF=0.0464523|RMSD=7.552e-009|RMSF=1.283e-005|Dipole=-0.0441129,-0.034 8026,0.|PG=C01 [X(C4H6)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 16:06:01 2016. 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=1,24=100,25=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=3,18=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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3283766392,-0.9070478898,0.1448741878 H,0,1.8467240711,-0.0680158942,0.5878192017 H,0,1.9712823342,-1.7540215019,-0.0448758217 C,0,0.024075503,-0.9024500661,-0.1321946656 H,0,-0.4692797839,-1.7736464219,-0.5725355761 C,0,-0.8720692911,0.2334259511,0.1321950248 H,0,-1.8341576083,-0.0436445339,0.5725367755 C,0,-0.5730119414,1.502987619,-0.1448744528 H,0,0.3636106958,1.8118494686,-0.5878207328 H,0,-1.2471186186,2.3253452693,0.0448760591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2748 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4655 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2582 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4752 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1463 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3738 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3738 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1463 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4752 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4655 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2582 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2748 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4403 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2746 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0948 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2605 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.2167 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.5644 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0021 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.2167 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.2745 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.2605 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4403 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0948 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328377 -0.907048 0.144874 2 1 0 1.846724 -0.068016 0.587819 3 1 0 1.971282 -1.754022 -0.044876 4 6 0 0.024076 -0.902450 -0.132195 5 1 0 -0.469280 -1.773646 -0.572536 6 6 0 -0.872069 0.233426 0.132195 7 1 0 -1.834158 -0.043645 0.572537 8 6 0 -0.573012 1.502988 -0.144874 9 1 0 0.363611 1.811849 -0.587821 10 1 0 -1.247119 2.325345 0.044876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081138 0.000000 3 H 1.080138 1.805113 0.000000 4 C 1.333413 2.129964 2.127067 0.000000 5 H 2.120669 3.101527 2.497029 1.093747 0.000000 6 C 2.478468 2.773139 3.473608 1.470779 2.165000 7 H 3.306053 3.680994 4.217578 2.165000 2.483342 8 C 3.083424 2.976578 4.134192 2.478468 3.306053 9 H 2.976578 2.667517 3.949029 2.773139 3.680995 10 H 4.134192 3.949029 5.196864 3.473608 4.217578 6 7 8 9 10 6 C 0.000000 7 H 1.093747 0.000000 8 C 1.333413 2.120669 0.000000 9 H 2.129964 3.101528 1.081138 0.000000 10 H 2.127067 2.497029 1.080138 1.805113 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 -1.538323 -0.477876 0.102170 2 1 0 -1.213109 -1.404510 0.554327 3 1 0 -2.595794 -0.458005 -0.117047 4 6 0 -0.719458 0.543262 -0.152244 5 1 0 -1.085460 1.470197 -0.602929 6 6 0 0.719458 0.543262 0.152244 7 1 0 1.085460 1.470197 0.602929 8 6 0 1.538323 -0.477876 -0.102170 9 1 0 1.213110 -1.404509 -0.554327 10 1 0 2.595794 -0.458005 0.117047 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5134340 5.5950047 4.6173331 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907008796787 -0.903054834405 0.193074159772 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.292443279707 -2.654138331661 1.047525582721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.905340391200 -0.865503915430 -0.221186355211 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.359578495240 1.026616730680 -0.287700009608 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.051222582201 2.778269637135 -1.139370997763 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.359578161596 1.026616610899 0.287699878359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.051221897200 2.778269701867 1.139371179355 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.907008990810 -0.903054476312 -0.193074062250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.292444734157 -2.654137860612 -1.047526578591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.905340459471 -0.865503416471 0.221187371855 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 70.6109548233 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\Exercise1\s_cis_butadiene_opt_fre_sem_pm6_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522528914E-01 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53669 -0.47184 -0.43498 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06361 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47757 0.37312 -0.22777 -0.04133 2 1PX 0.11686 0.02856 -0.10601 0.12951 0.34818 3 1PY 0.10339 0.09708 -0.13105 0.29625 -0.14088 4 1PZ -0.02202 -0.02763 0.01884 -0.11763 0.09457 5 2 H 1S 0.14536 0.17415 0.22756 -0.26518 0.14751 6 3 H 1S 0.12215 0.21093 0.22885 -0.17466 -0.25331 7 4 C 1S 0.50840 0.32406 -0.28403 0.30964 0.00228 8 1PX 0.05421 -0.22631 -0.23242 -0.14598 0.29118 9 1PY -0.08924 -0.10313 -0.23134 0.13396 -0.30508 10 1PZ 0.03971 0.01370 0.01212 -0.12950 0.11785 11 5 H 1S 0.18136 0.13801 -0.19874 0.27754 -0.26569 12 6 C 1S 0.50840 -0.32406 -0.28403 -0.30964 0.00228 13 1PX -0.05421 -0.22631 0.23242 -0.14598 -0.29118 14 1PY -0.08924 0.10313 -0.23134 -0.13396 -0.30508 15 1PZ -0.03971 0.01370 -0.01212 -0.12950 -0.11785 16 7 H 1S 0.18136 -0.13801 -0.19874 -0.27754 -0.26569 17 8 C 1S 0.36781 -0.47757 0.37312 0.22777 -0.04133 18 1PX -0.11686 0.02856 0.10601 0.12951 -0.34818 19 1PY 0.10339 -0.09708 -0.13105 -0.29625 -0.14088 20 1PZ 0.02202 -0.02763 -0.01884 -0.11763 -0.09457 21 9 H 1S 0.14536 -0.17415 0.22756 0.26518 0.14751 22 10 H 1S 0.12215 -0.21093 0.22885 0.17466 -0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53669 -0.47184 -0.43498 -0.41335 1 1 C 1S -0.01895 0.01255 0.01538 -0.00804 -0.04587 2 1PX 0.15635 0.44847 -0.19217 -0.31090 -0.14280 3 1PY 0.40273 0.07140 0.38444 0.11576 0.06705 4 1PZ -0.16566 0.15116 -0.08603 -0.12724 0.42741 5 2 H 1S -0.27102 0.09250 -0.31053 -0.21706 0.04653 6 3 H 1S -0.09520 -0.32548 0.17136 0.27261 0.01834 7 4 C 1S 0.00865 0.05358 -0.08177 0.05076 0.02543 8 1PX -0.31053 -0.04400 -0.06031 0.40072 -0.08553 9 1PY -0.30628 -0.24140 -0.20678 -0.14843 0.32672 10 1PZ 0.00014 0.24773 0.25004 0.11116 0.38984 11 5 H 1S -0.11287 -0.17839 -0.25739 -0.23391 0.14542 12 6 C 1S 0.00865 -0.05358 0.08178 0.05076 -0.02543 13 1PX 0.31053 -0.04400 -0.06032 -0.40072 -0.08553 14 1PY -0.30628 0.24140 0.20677 -0.14843 -0.32672 15 1PZ -0.00014 0.24773 0.25004 -0.11116 0.38984 16 7 H 1S -0.11287 0.17839 0.25739 -0.23391 -0.14542 17 8 C 1S -0.01895 -0.01255 -0.01538 -0.00804 0.04587 18 1PX -0.15635 0.44847 -0.19217 0.31090 -0.14280 19 1PY 0.40273 -0.07140 -0.38444 0.11576 -0.06705 20 1PZ 0.16566 0.15116 -0.08603 0.12724 0.42741 21 9 H 1S -0.27102 -0.09251 0.31053 -0.21706 -0.04653 22 10 H 1S -0.09520 0.32548 -0.17136 0.27261 -0.01834 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06361 0.15998 0.19574 1 1 C 1S 0.02266 0.02393 0.03305 -0.00370 -0.08192 2 1PX -0.07048 -0.07665 0.10628 0.13606 -0.01760 3 1PY 0.23473 0.23117 -0.13207 -0.00093 -0.29747 4 1PZ 0.49378 0.48060 -0.40995 0.03064 0.09041 5 2 H 1S -0.00855 0.00159 0.00257 -0.09532 -0.25142 6 3 H 1S -0.01039 -0.00731 -0.01035 0.21664 0.08780 7 4 C 1S -0.00549 -0.00898 -0.00690 0.27189 -0.03602 8 1PX -0.07227 0.08608 -0.09143 0.57613 -0.04520 9 1PY 0.11060 -0.16864 0.21609 -0.02100 -0.35063 10 1PZ 0.41746 -0.41346 0.49324 0.12135 0.20117 11 5 H 1S -0.06051 -0.04697 -0.06006 0.05917 0.39830 12 6 C 1S -0.00549 0.00898 -0.00690 -0.27189 -0.03602 13 1PX 0.07227 0.08608 0.09143 0.57613 0.04520 14 1PY 0.11060 0.16864 0.21609 0.02100 -0.35063 15 1PZ -0.41746 -0.41346 -0.49324 0.12135 -0.20117 16 7 H 1S -0.06051 0.04697 -0.06006 -0.05917 0.39830 17 8 C 1S 0.02266 -0.02393 0.03305 0.00370 -0.08192 18 1PX 0.07048 -0.07665 -0.10629 0.13606 0.01760 19 1PY 0.23473 -0.23117 -0.13207 0.00093 -0.29747 20 1PZ -0.49378 0.48060 0.40995 0.03064 -0.09041 21 9 H 1S -0.00855 -0.00159 0.00257 0.09532 -0.25142 22 10 H 1S -0.01039 0.00731 -0.01035 -0.21664 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.07947 -0.19045 0.09222 0.17755 0.40754 2 1PX 0.07985 -0.22667 0.44257 -0.37062 -0.11908 3 1PY -0.18258 -0.36091 0.12667 0.07859 0.09166 4 1PZ 0.10781 0.11591 0.04470 -0.10380 -0.05627 5 2 H 1S -0.30255 -0.13351 -0.13414 0.08325 -0.15172 6 3 H 1S 0.04517 -0.02365 0.34995 -0.45972 -0.39267 7 4 C 1S -0.24513 0.39089 -0.26628 0.04281 -0.23181 8 1PX -0.04806 -0.15174 0.17590 0.22245 0.20497 9 1PY -0.29875 -0.22518 0.14662 -0.12027 0.03938 10 1PZ 0.07860 0.03271 -0.04457 0.08818 0.00848 11 5 H 1S 0.43697 -0.15057 0.10862 0.14943 0.18326 12 6 C 1S 0.24514 -0.39089 -0.26628 -0.04281 -0.23181 13 1PX -0.04806 -0.15174 -0.17590 0.22245 -0.20496 14 1PY 0.29875 0.22518 0.14662 0.12027 0.03938 15 1PZ 0.07860 0.03271 0.04457 0.08818 -0.00848 16 7 H 1S -0.43697 0.15057 0.10862 -0.14944 0.18325 17 8 C 1S -0.07947 0.19045 0.09223 -0.17755 0.40754 18 1PX 0.07985 -0.22667 -0.44257 -0.37062 0.11907 19 1PY 0.18258 0.36091 0.12667 -0.07860 0.09166 20 1PZ 0.10781 0.11591 -0.04470 -0.10380 0.05627 21 9 H 1S 0.30255 0.13351 -0.13414 -0.08325 -0.15172 22 10 H 1S -0.04517 0.02365 0.34995 0.45973 -0.39267 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20113 -0.37796 2 1PX -0.07846 -0.06685 3 1PY 0.30203 0.14905 4 1PZ -0.14616 -0.06874 5 2 H 1S 0.42480 0.40844 6 3 H 1S 0.02421 0.16860 7 4 C 1S -0.17940 -0.01339 8 1PX 0.11258 -0.02085 9 1PY -0.15709 -0.28344 10 1PZ 0.10933 0.08054 11 5 H 1S 0.27978 0.20749 12 6 C 1S -0.17940 0.01339 13 1PX -0.11258 -0.02085 14 1PY -0.15709 0.28344 15 1PZ -0.10933 0.08054 16 7 H 1S 0.27978 -0.20749 17 8 C 1S -0.20113 0.37796 18 1PX 0.07846 -0.06685 19 1PY 0.30203 -0.14905 20 1PZ 0.14616 -0.06874 21 9 H 1S 0.42480 -0.40844 22 10 H 1S 0.02421 -0.16860 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03932 1.09645 3 1PY -0.05134 -0.04587 1.06594 4 1PZ 0.00987 0.02896 -0.02951 1.04953 5 2 H 1S 0.55356 0.27016 -0.68632 0.34059 0.84622 6 3 H 1S 0.55678 -0.79041 0.04341 -0.17553 -0.00047 7 4 C 1S 0.32542 0.32347 0.38964 -0.09262 0.00428 8 1PX -0.30036 -0.11396 -0.39574 -0.05572 0.01144 9 1PY -0.39598 -0.40488 -0.19130 0.40205 0.01452 10 1PZ 0.09586 -0.05714 0.39949 0.79975 -0.00337 11 5 H 1S -0.00798 -0.00465 -0.02166 0.01318 0.08890 12 6 C 1S -0.00453 -0.01840 0.00051 -0.01513 -0.01915 13 1PX 0.01081 0.02878 0.00663 -0.00265 0.02848 14 1PY 0.00786 -0.00177 -0.01070 -0.03008 0.00012 15 1PZ 0.00458 0.02115 0.01217 -0.01011 0.00392 16 7 H 1S 0.03271 0.04103 0.00362 -0.07032 0.00638 17 8 C 1S -0.01062 -0.01277 0.01818 0.03161 0.00229 18 1PX 0.01277 0.00768 0.00471 0.00011 -0.00958 19 1PY 0.01818 -0.00471 0.04766 0.09509 -0.00111 20 1PZ -0.03161 0.00011 -0.09509 -0.13941 0.00728 21 9 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01503 22 10 H 1S 0.00387 0.00206 -0.00700 -0.00999 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10585 8 1PX -0.00120 -0.01169 0.97877 9 1PY 0.00992 0.05838 -0.02667 1.03798 10 1PZ -0.00280 -0.02512 0.00893 -0.03114 0.99012 11 5 H 1S -0.02233 0.56275 -0.27292 0.68037 -0.32741 12 6 C 1S 0.05262 0.26146 0.46085 -0.02298 0.10656 13 1PX -0.07810 -0.46085 -0.63712 0.02241 -0.18300 14 1PY -0.00601 -0.02298 -0.02241 0.09255 -0.01956 15 1PZ -0.01769 -0.10656 -0.18300 0.01956 0.18116 16 7 H 1S -0.01135 -0.02064 -0.02968 0.01340 0.01622 17 8 C 1S 0.00387 -0.00453 -0.01081 0.00786 -0.00458 18 1PX -0.00206 0.01840 0.02878 0.00177 0.02115 19 1PY -0.00700 0.00051 -0.00663 -0.01070 -0.01217 20 1PZ 0.00999 0.01513 -0.00265 0.03008 -0.01011 21 9 H 1S -0.00279 -0.01915 -0.02848 0.00012 -0.00392 22 10 H 1S 0.00861 0.05262 0.07810 -0.00601 0.01769 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02064 1.10585 13 1PX 0.02968 0.01169 0.97877 14 1PY 0.01340 0.05838 0.02667 1.03798 15 1PZ -0.01622 0.02512 0.00893 0.03114 0.99012 16 7 H 1S -0.00240 0.56275 0.27292 0.68037 0.32741 17 8 C 1S 0.03271 0.32542 0.30036 -0.39598 -0.09586 18 1PX -0.04103 -0.32347 -0.11396 0.40488 -0.05714 19 1PY 0.00362 0.38964 0.39574 -0.19130 -0.39949 20 1PZ 0.07032 0.09262 -0.05572 -0.40205 0.79975 21 9 H 1S 0.00638 0.00428 -0.01144 0.01452 0.00337 22 10 H 1S -0.01135 -0.01424 0.00120 0.00992 0.00280 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S -0.00798 1.11920 18 1PX 0.00465 0.03932 1.09645 19 1PY -0.02166 -0.05134 0.04587 1.06594 20 1PZ -0.01318 -0.00987 0.02896 0.02951 1.04953 21 9 H 1S 0.08890 0.55356 -0.27016 -0.68632 -0.34059 22 10 H 1S -0.02233 0.55678 0.79041 0.04341 0.17554 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04953 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06594 4 1PZ 1.04953 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10585 8 1PX 0.97877 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85878 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85878 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06594 20 1PZ 1.04953 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846220 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112714 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858776 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112714 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 0.858776 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.846220 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.331126 2 H 0.153780 3 H 0.148837 4 C -0.112714 5 H 0.141224 6 C -0.112714 7 H 0.141224 8 C -0.331127 9 H 0.153780 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 4 C 0.028510 6 C 0.028510 8 C -0.028510 APT charges: 1 1 C -0.427432 2 H 0.168147 3 H 0.195529 4 C -0.085383 5 H 0.149131 6 C -0.085383 7 H 0.149131 8 C -0.427433 9 H 0.168147 10 H 0.195529 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063756 4 C 0.063748 6 C 0.063748 8 C -0.063756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061095482334D+01 E-N=-1.143422843746D+02 KE=-1.311234136375D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034317 -1.013626 2 O -0.942009 -0.919937 3 O -0.802822 -0.789244 4 O -0.683121 -0.673578 5 O -0.614235 -0.577718 6 O -0.544824 -0.475393 7 O -0.536693 -0.498284 8 O -0.471838 -0.460850 9 O -0.434984 -0.423348 10 O -0.413353 -0.383770 11 O -0.358994 -0.340422 12 V 0.019435 -0.241453 13 V 0.063606 -0.213463 14 V 0.159980 -0.164501 15 V 0.195744 -0.190151 16 V 0.210845 -0.215661 17 V 0.214472 -0.145245 18 V 0.217528 -0.160819 19 V 0.232866 -0.178402 20 V 0.233338 -0.205567 21 V 0.235899 -0.192276 22 V 0.242627 -0.195000 Total kinetic energy from orbitals=-1.311234136375D+01 Exact polarizability: 50.204 0.000 36.607 -3.203 0.000 11.222 Approx polarizability: 30.369 0.000 29.171 -1.594 0.000 7.185 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 --- -5.0841 -3.3276 -2.2954 0.0959 0.2611 0.2820 Low frequencies --- 77.7699 281.9445 431.3948 Diagonal vibrational polarizability: 1.8273737 3.0010680 5.6201693 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.7699 281.9445 431.3948 Red. masses -- 1.6800 2.2357 1.3832 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.1999 0.7306 7.4275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.08 0.20 -0.05 0.02 0.04 0.02 0.04 2 1 -0.17 0.18 0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 3 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 4 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 5 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 6 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 7 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 8 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 9 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 10 1 0.04 0.05 0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 4 5 6 A A A Frequencies -- 601.6826 675.2426 915.4206 Red. masses -- 1.7111 1.3261 1.5077 Frc consts -- 0.3650 0.3563 0.7444 IR Inten -- 1.8388 0.5689 5.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 2 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 3 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 4 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 5 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 6 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 7 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 8 6 0.05 -0.03 -0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.3074 972.9443 1038.6968 Red. masses -- 1.1659 1.3854 1.5463 Frc consts -- 0.6009 0.7727 0.9829 IR Inten -- 29.0100 4.7804 38.7012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 2 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 3 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 4 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 5 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 6 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 7 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 9 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.1908 1046.8894 1136.8674 Red. masses -- 1.3422 1.3379 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.0947 134.8359 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.11 0.03 -0.05 -0.10 0.02 0.05 -0.02 2 1 0.09 -0.19 -0.46 -0.13 0.18 0.46 0.27 0.12 0.00 3 1 0.09 -0.18 -0.43 -0.08 0.21 0.42 0.04 -0.04 -0.01 4 6 0.00 -0.01 -0.03 -0.01 0.02 0.03 0.11 -0.06 0.09 5 1 0.02 0.00 -0.02 -0.02 0.02 0.04 0.61 0.11 0.00 6 6 0.00 -0.01 0.03 -0.01 -0.02 0.03 -0.11 -0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 8 6 0.02 0.04 -0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 9 1 -0.09 -0.19 0.46 -0.13 -0.18 0.46 -0.27 0.12 0.00 10 1 -0.09 -0.18 0.43 -0.08 -0.21 0.42 -0.04 -0.04 0.01 13 14 15 A A A Frequencies -- 1259.3431 1285.9624 1328.6510 Red. masses -- 1.1426 1.3862 1.0874 Frc consts -- 1.0677 1.3506 1.1310 IR Inten -- 0.3137 0.2115 10.9204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 2 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 3 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 4 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 6 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 8 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 10 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5333 1778.4955 1789.5079 Red. masses -- 1.2725 8.4039 9.0926 Frc consts -- 1.3675 15.6616 17.1556 IR Inten -- 24.4859 2.3320 0.9382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 2 1 0.42 0.12 0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 3 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 5 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 6 6 0.08 0.00 0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 8 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 9 1 -0.42 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 10 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5617 2723.5927 2746.5907 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7147 4.7347 4.8127 IR Inten -- 34.5638 0.0572 73.4937 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 2 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 3 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 0.29 0.01 0.05 4 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 5 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 6 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 7 1 0.13 0.33 0.16 0.12 0.29 0.14 0.19 0.50 0.24 8 6 0.04 0.03 0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 10 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.6696 2784.5410 2790.5773 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8452 4.8195 4.8380 IR Inten -- 128.2883 140.8367 74.8086 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 2 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 -0.15 0.43 -0.21 3 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 0.49 -0.01 0.10 4 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 0.02 -0.01 6 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 0.02 0.01 8 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 9 1 0.05 0.20 0.09 0.15 0.42 0.21 0.15 0.43 0.21 10 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 83.88903 322.56295 390.86225 X 0.99998 0.00000 0.00660 Y 0.00000 1.00000 0.00000 Z -0.00660 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03248 0.26852 0.22160 Rotational constants (GHZ): 21.51343 5.59500 4.61733 Zero-point vibrational energy 206184.6 (Joules/Mol) 49.27931 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.89 405.65 620.68 865.69 971.52 (Kelvin) 1317.08 1345.70 1399.85 1494.45 1503.79 1506.24 1635.70 1811.91 1850.21 1911.63 1943.11 2558.86 2574.70 3915.72 3918.64 3951.73 3960.47 4006.33 4015.01 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.624 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.867 Vibration 1 0.599 1.964 3.946 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250091D-23 -23.601901 -54.345386 Total V=0 0.331161D+13 12.520039 28.828455 Vib (Bot) 0.434979D-35 -35.361532 -81.422935 Vib (Bot) 1 0.264902D+01 0.423085 0.974189 Vib (Bot) 2 0.681212D+00 -0.166718 -0.383881 Vib (Bot) 3 0.403456D+00 -0.394203 -0.907687 Vib (Bot) 4 0.247741D+00 -0.606003 -1.395372 Vib (V=0) 0.575982D+01 0.760409 1.750906 Vib (V=0) 1 0.319579D+01 0.504578 1.161835 Vib (V=0) 2 0.134501D+01 0.128727 0.296405 Vib (V=0) 3 0.114248D+01 0.057848 0.133199 Vib (V=0) 4 0.105801D+01 0.024490 0.056390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368144D+05 4.566018 10.513645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030761 -0.000018464 0.000020387 2 1 -0.000001913 0.000004138 -0.000007047 3 1 -0.000003861 0.000008566 -0.000007875 4 6 -0.000012857 0.000001742 0.000015117 5 1 -0.000004287 -0.000005889 -0.000009596 6 6 -0.000001379 -0.000012974 -0.000015099 7 1 -0.000006698 -0.000002783 0.000009594 8 6 -0.000010792 0.000034273 -0.000020416 9 1 0.000003596 -0.000002842 0.000007060 10 1 0.000007429 -0.000005767 0.000007876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034273 RMS 0.000012829 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025626 RMS 0.000008710 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13357 0.14018 Eigenvalues --- 0.26893 0.26926 0.27512 0.27648 0.28096 Eigenvalues --- 0.28163 0.42689 0.77724 0.78888 Angle between quadratic step and forces= 66.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014683 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04116 -0.00001 0.00000 -0.00004 -0.00004 2.04113 R3 2.51979 0.00003 0.00000 0.00003 0.00003 2.51982 R4 2.06688 0.00001 0.00000 0.00004 0.00004 2.06692 R5 2.77937 0.00001 0.00000 0.00001 0.00001 2.77938 R6 2.06688 0.00001 0.00000 0.00004 0.00004 2.06692 R7 2.51978 0.00003 0.00000 0.00003 0.00003 2.51982 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04116 -0.00001 0.00000 -0.00004 -0.00004 2.04113 A1 1.97702 0.00000 0.00000 0.00006 0.00006 1.97708 A2 2.15488 0.00000 0.00000 -0.00005 -0.00005 2.15483 A3 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A4 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A5 2.16676 0.00001 0.00000 0.00004 0.00004 2.16680 A6 1.99620 0.00000 0.00000 -0.00003 -0.00003 1.99617 A7 1.99620 0.00000 0.00000 -0.00003 -0.00003 1.99617 A8 2.16676 0.00001 0.00000 0.00004 0.00004 2.16680 A9 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A10 2.15488 0.00000 0.00000 -0.00005 -0.00005 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97702 0.00000 0.00000 0.00006 0.00006 1.97708 D1 -3.13182 -0.00001 0.00000 -0.00021 -0.00021 -3.13203 D2 -0.00479 0.00000 0.00000 -0.00005 -0.00005 -0.00484 D3 0.00165 0.00001 0.00000 0.00008 0.00008 0.00174 D4 3.12869 0.00001 0.00000 0.00024 0.00024 3.12893 D5 -2.37743 0.00000 0.00000 0.00033 0.00033 -2.37710 D6 0.77780 -0.00001 0.00000 0.00018 0.00018 0.77798 D7 0.75053 0.00001 0.00000 0.00048 0.00048 0.75101 D8 -2.37743 0.00000 0.00000 0.00033 0.00033 -2.37710 D9 -0.00479 0.00000 0.00000 -0.00005 -0.00005 -0.00484 D10 3.12869 0.00001 0.00000 0.00024 0.00024 3.12893 D11 -3.13182 -0.00001 0.00000 -0.00021 -0.00021 -3.13203 D12 0.00165 0.00001 0.00000 0.00008 0.00008 0.00174 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-8.723859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2748 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4655 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2582 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4752 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1463 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3738 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3738 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1463 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4752 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4655 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2582 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2748 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4403 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2746 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0948 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2605 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.2167 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5644 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0021 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2167 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2745 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2605 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4403 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C4H6|HJT14|06-Dec-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.3283766392,-0.9070478898,0.1448741878|H,1.84672 40711,-0.0680158942,0.5878192017|H,1.9712823342,-1.7540215019,-0.04487 58217|C,0.024075503,-0.9024500661,-0.1321946656|H,-0.4692797839,-1.773 6464219,-0.5725355761|C,-0.8720692911,0.2334259511,0.1321950248|H,-1.8 341576083,-0.0436445339,0.5725367755|C,-0.5730119414,1.502987619,-0.14 48744528|H,0.3636106958,1.8118494686,-0.5878207328|H,-1.2471186186,2.3 253452693,0.0448760591||Version=EM64W-G09RevD.01|State=1-A|HF=0.046452 3|RMSD=6.117e-010|RMSF=1.283e-005|ZeroPoint=0.0785316|Thermal=0.083448 7|Dipole=-0.0441129,-0.0348026,0.|DipoleDeriv=-0.4401795,0.1092587,0.0 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VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 16:06:04 2016.