Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6360. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimis ation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -4.16318 -0.34552 0.20984 H -4.75677 0.57852 0.20984 H -4.74244 -1.26032 0.39364 C -2.82437 -0.35604 0. H -2.38105 0.63429 -0.16999 C -2.09192 -1.49625 -0.00004 C -2.62719 -2.69181 -0.2054 H -1.0191 -1.34981 0.1838 H -2.03363 -3.61586 -0.20543 H -3.70001 -2.83825 -0.38925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.3552 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 114.5661 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,4,6) 122.718 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.7147 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.5673 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0035 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9978 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9979 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0008 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 21.21 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -158.7892 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -158.7914 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 21.2094 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -179.9993 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0011 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.163181 -0.345519 0.209839 2 1 0 -4.756771 0.578515 0.209840 3 1 0 -4.742441 -1.260318 0.393640 4 6 0 -2.824367 -0.356037 0.000000 5 1 0 -2.381047 0.634293 -0.169991 6 6 0 -2.091916 -1.496249 -0.000044 7 6 0 -2.627191 -2.691808 -0.205402 8 1 0 -1.019098 -1.349808 0.183801 9 1 0 -2.033626 -3.615859 -0.205432 10 1 0 -3.700008 -2.838248 -0.389252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 H 2.068889 2.406543 3.079515 1.098263 0.000000 6 C 2.378733 3.383807 2.689969 1.355200 2.156777 7 C 2.834918 3.924609 2.623413 2.353061 3.335384 8 H 3.300687 4.205867 3.730325 2.068903 2.432433 9 H 3.924612 5.018042 3.639387 3.360642 4.264475 10 H 2.605213 3.626283 2.046814 2.660758 3.721058 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 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 1.419731 -0.515196 -0.059459 2 1 0 2.511868 -0.506027 0.056045 3 1 0 0.993213 -1.500684 -0.289844 4 6 0 0.659940 0.599291 0.071709 5 1 0 1.224782 1.512380 0.302802 6 6 0 -0.687701 0.587968 -0.070774 7 6 0 -1.412730 -0.514602 0.058548 8 1 0 -1.130643 1.565977 -0.302039 9 1 0 -2.504870 -0.523802 -0.056927 10 1 0 -0.969789 -1.492610 0.289818 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0593742 6.5609259 4.9989733 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.682902529041 -0.973579178276 -0.112361043553 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 4.746743138111 -0.956252105834 0.105909852750 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 1.876900744596 -2.835881957954 -0.547726492278 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 1.247106555825 1.132495304615 0.135510284736 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 2.314501716777 2.857984128676 0.572213239056 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 -1.299566774600 1.111099312708 -0.133742656492 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 C7 Shell 7 SP 6 bf 16 - 19 -2.669673253648 -0.972457200442 0.110639487049 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 H8 Shell 8 S 6 bf 20 - 20 -2.136606019520 2.959267184979 -0.570771709320 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 H9 Shell 9 S 6 bf 21 - 21 -4.733519110675 -0.989843015485 -0.107577244582 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 -1.832634808999 -2.820623666011 0.547675923930 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 71.6447557075 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) = 0.615189480107E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06682 -0.92822 -0.81672 -0.66816 -0.62799 Alpha occ. eigenvalues -- -0.55165 -0.51432 -0.45689 -0.44802 -0.43347 Alpha occ. eigenvalues -- -0.34296 Alpha virt. eigenvalues -- 0.00673 0.07711 0.17774 0.18697 0.21221 Alpha virt. eigenvalues -- 0.21534 0.21935 0.22326 0.23272 0.23543 Alpha virt. eigenvalues -- 0.24195 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06682 -0.92822 -0.81672 -0.66816 -0.62799 1 1 C 1S 0.32430 0.47729 0.39359 -0.25933 -0.07446 2 1PX -0.11992 -0.01340 0.06496 -0.12270 -0.34667 3 1PY 0.10446 0.11633 -0.12302 0.32810 -0.12309 4 1PZ 0.01023 0.01613 -0.00631 0.06458 -0.04048 5 2 H 1S 0.09654 0.21328 0.21713 -0.20034 -0.25960 6 3 H 1S 0.13410 0.15862 0.24346 -0.27094 0.12805 7 4 C 1S 0.51374 0.34130 -0.25391 0.29637 -0.00244 8 1PX -0.10843 0.23991 0.23052 0.19209 -0.31366 9 1PY -0.09012 -0.09852 -0.25206 0.13947 -0.28905 10 1PZ -0.02219 -0.00467 -0.00133 0.07591 -0.05097 11 5 H 1S 0.16935 0.17125 -0.16345 0.28104 -0.26978 12 6 C 1S 0.53688 -0.30389 -0.26532 -0.28188 -0.02903 13 1PX 0.09613 0.24351 -0.22315 0.15971 0.33022 14 1PY -0.09675 0.10950 -0.26944 -0.13206 -0.29268 15 1PZ 0.02273 -0.00528 0.00667 0.07202 0.05809 16 7 C 1S 0.35692 -0.46264 0.38874 0.24506 -0.07193 17 1PX 0.12540 -0.00558 -0.06663 -0.12373 0.35078 18 1PY 0.11658 -0.10981 -0.13226 -0.30557 -0.14389 19 1PZ -0.01135 0.01542 0.00814 0.06056 0.04703 20 8 H 1S 0.18041 -0.13552 -0.19840 -0.25234 -0.28022 21 9 H 1S 0.10693 -0.20751 0.21589 0.19728 -0.25876 22 10 H 1S 0.14483 -0.15173 0.24390 0.24661 0.14438 6 7 8 9 10 O O O O O Eigenvalues -- -0.55165 -0.51432 -0.45689 -0.44802 -0.43347 1 1 C 1S -0.01910 -0.04665 0.00602 -0.00926 0.05293 2 1PX -0.08605 0.47512 0.25575 -0.29623 -0.08808 3 1PY 0.41196 -0.06214 0.38889 -0.06089 0.16481 4 1PZ 0.08489 0.12944 -0.10786 -0.10625 0.35781 5 2 H 1S -0.06731 0.33016 0.19738 -0.25471 -0.01053 6 3 H 1S -0.27356 -0.11474 -0.31306 0.17851 -0.12103 7 4 C 1S 0.00843 -0.04964 -0.06405 -0.05002 -0.05060 8 1PX 0.27196 -0.03425 -0.02305 0.40508 -0.00446 9 1PY -0.29577 0.28807 -0.20705 0.13293 -0.32822 10 1PZ 0.01346 0.20490 -0.35685 -0.03589 0.37066 11 5 H 1S -0.07357 0.17478 -0.24911 0.22417 -0.20560 12 6 C 1S 0.02661 0.04841 0.06401 -0.01690 0.03695 13 1PX -0.27949 0.01055 0.08278 -0.38692 -0.10620 14 1PY -0.35670 -0.22788 0.13777 0.12946 0.33384 15 1PZ 0.01374 0.20790 -0.35092 -0.15426 0.38162 16 7 C 1S -0.02772 0.04033 0.00392 0.00213 -0.04270 17 1PX 0.14563 0.44968 0.15658 0.37938 -0.01805 18 1PY 0.46542 0.00228 -0.32637 -0.13148 -0.14632 19 1PZ -0.07977 0.14878 -0.14981 -0.00660 0.39194 20 8 H 1S -0.13452 -0.15439 0.17019 0.25201 0.24435 21 9 H 1S -0.12004 -0.31579 -0.10407 -0.30351 -0.04217 22 10 H 1S -0.29178 0.15165 0.22683 0.23912 0.14538 11 12 13 14 15 O V V V V Eigenvalues -- -0.34296 0.00673 0.07711 0.17774 0.18697 1 1 C 1S -0.01497 -0.01356 0.02420 -0.07201 -0.10042 2 1PX -0.03992 -0.04800 -0.05766 0.22837 -0.05240 3 1PY -0.12010 -0.13082 -0.04016 -0.17089 -0.32489 4 1PZ 0.57327 0.56348 0.39175 0.00088 -0.04672 5 2 H 1S 0.00898 0.00344 -0.00642 -0.20684 0.16329 6 3 H 1S 0.00041 -0.00009 0.00432 0.01530 -0.26667 7 4 C 1S 0.00219 0.00528 -0.00214 -0.16564 0.05257 8 1PX -0.04172 0.04449 0.04965 0.51679 -0.15682 9 1PY -0.05351 0.07988 0.12079 -0.17470 -0.38525 10 1PZ 0.42420 -0.42529 -0.54340 0.00215 -0.13248 11 5 H 1S 0.02805 0.02834 -0.04729 0.02125 0.42403 12 6 C 1S 0.00423 -0.00497 -0.00552 0.11524 -0.04170 13 1PX 0.03930 0.04480 -0.05848 0.52920 -0.20861 14 1PY -0.04329 -0.07591 0.11884 -0.09071 -0.33259 15 1PZ -0.38902 -0.39237 0.56717 0.09559 0.09215 16 7 C 1S -0.01606 0.01278 0.02116 0.01602 -0.08529 17 1PX 0.03728 -0.04865 0.05934 0.22854 -0.11631 18 1PY -0.11491 0.12531 -0.04966 -0.02560 -0.32630 19 1PZ -0.54676 0.54031 -0.42267 0.01992 0.02434 20 8 H 1S 0.03191 -0.02989 -0.04418 0.27637 0.28237 21 9 H 1S 0.01029 -0.00320 -0.00720 0.27129 -0.05208 22 10 H 1S 0.00013 0.00019 0.00500 -0.17533 -0.18399 16 17 18 19 20 V V V V V Eigenvalues -- 0.21221 0.21534 0.21935 0.22326 0.23272 1 1 C 1S -0.13047 -0.05794 0.28133 -0.42310 0.06153 2 1PX 0.27701 0.40033 0.03813 -0.02707 0.26616 3 1PY -0.27431 0.10496 0.25871 0.26502 -0.17596 4 1PZ -0.03127 0.07114 0.05599 0.05154 -0.00687 5 2 H 1S -0.15701 -0.34220 -0.26035 0.30205 -0.25440 6 3 H 1S -0.06649 0.32731 0.04163 0.48230 -0.08469 7 4 C 1S 0.10440 0.25137 -0.43996 -0.00850 0.37304 8 1PX 0.16094 0.06519 -0.08598 -0.00054 -0.10496 9 1PY -0.39897 0.07357 0.03729 -0.09734 -0.03164 10 1PZ -0.04615 0.00125 -0.00921 -0.03817 -0.01509 11 5 H 1S 0.17833 -0.26852 0.32753 0.07164 -0.16898 12 6 C 1S 0.18053 0.07885 0.45575 0.03096 -0.06294 13 1PX -0.01255 -0.13288 -0.06643 -0.06008 -0.36987 14 1PY 0.22763 -0.31707 -0.05783 -0.20045 0.08189 15 1PZ -0.01541 0.04016 -0.00078 0.04486 -0.05475 16 7 C 1S -0.10371 0.01557 -0.22833 -0.40534 -0.23078 17 1PX -0.24980 -0.34240 -0.06154 0.03063 0.39162 18 1PY 0.26788 -0.24843 -0.28974 0.07601 -0.11188 19 1PZ -0.09003 0.01382 0.04967 -0.01130 0.06083 20 8 H 1S -0.31982 0.16316 -0.30608 0.11443 -0.15558 21 9 H 1S -0.17769 -0.33032 0.12297 0.30532 0.49004 22 10 H 1S 0.44649 -0.09986 -0.05913 0.28838 -0.06965 21 22 V V Eigenvalues -- 0.23543 0.24195 1 1 C 1S -0.25173 0.26813 2 1PX -0.23181 -0.16138 3 1PY -0.18027 -0.16475 4 1PZ -0.05648 -0.04473 5 2 H 1S 0.37045 -0.02702 6 3 H 1S -0.03712 -0.38658 7 4 C 1S 0.13582 0.00247 8 1PX 0.37441 0.12607 9 1PY 0.06268 0.30618 10 1PZ 0.05378 0.04997 11 5 H 1S -0.28403 -0.25170 12 6 C 1S 0.42641 0.10752 13 1PX -0.08233 0.03307 14 1PY 0.06313 -0.35976 15 1PZ -0.02276 0.05369 16 7 C 1S -0.01420 -0.38561 17 1PX -0.06443 -0.18532 18 1PY -0.31586 0.08339 19 1PZ 0.05375 -0.03297 20 8 H 1S -0.34015 0.19454 21 9 H 1S -0.03037 0.08715 22 10 H 1S -0.21384 0.40715 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13274 2 1PX 0.03523 1.09933 3 1PY -0.05296 0.04628 1.06497 4 1PZ -0.00435 0.01589 0.02294 1.01954 5 2 H 1S 0.55718 0.80681 0.03123 0.08960 0.85409 6 3 H 1S 0.55274 -0.33364 -0.72065 -0.17327 -0.00955 7 4 C 1S 0.30483 -0.27940 0.39648 0.04253 -0.01558 8 1PX 0.27303 -0.10716 0.34934 -0.04201 -0.00795 9 1PY -0.43389 0.35975 -0.36911 -0.21588 0.01184 10 1PZ -0.04841 -0.04605 -0.21031 0.90489 -0.00010 11 5 H 1S -0.00419 0.00413 -0.01163 -0.00692 -0.02015 12 6 C 1S -0.00087 0.01154 0.00784 0.00859 0.04839 13 1PX -0.00744 0.01855 -0.00938 -0.00476 0.06740 14 1PY 0.01254 0.00386 0.00321 0.02408 -0.00595 15 1PZ -0.00029 0.00853 -0.01460 -0.00349 0.00648 16 7 C 1S -0.02725 0.01968 0.01452 -0.01959 0.01099 17 1PX -0.02020 0.00634 -0.00146 0.01541 0.00727 18 1PY 0.01506 0.00053 -0.00901 -0.08581 -0.00661 19 1PZ 0.02071 0.01289 0.08796 -0.28354 -0.00563 20 8 H 1S 0.04591 -0.04060 0.04129 0.05030 -0.01215 21 9 H 1S 0.01107 -0.00725 -0.00592 0.00564 0.00343 22 10 H 1S 0.00237 -0.01655 -0.00282 0.00931 -0.00052 6 7 8 9 10 6 3 H 1S 0.84949 7 4 C 1S 0.00247 1.08885 8 1PX -0.00599 0.02137 0.99849 9 1PY 0.02445 0.06484 0.03499 1.05192 10 1PZ 0.00459 0.01347 0.00506 0.01584 0.99400 11 5 H 1S 0.08472 0.55361 0.38789 0.69142 0.16421 12 6 C 1S -0.01701 0.29740 -0.48081 -0.00854 -0.05307 13 1PX -0.02134 0.50462 -0.62504 0.00060 -0.09525 14 1PY 0.00076 -0.01265 0.00293 0.10661 0.01392 15 1PZ 0.00025 0.05842 -0.09966 -0.01284 0.30398 16 7 C 1S 0.00158 -0.00180 0.00452 0.00912 -0.00046 17 1PX 0.01523 -0.01440 0.01743 -0.00838 0.00759 18 1PY -0.00167 0.00847 0.00634 -0.00021 0.01435 19 1PZ -0.00933 -0.00793 -0.00252 -0.02098 -0.00236 20 8 H 1S 0.00708 -0.01313 0.01211 0.00915 -0.01419 21 9 H 1S -0.00003 0.05412 -0.07035 -0.00456 -0.00616 22 10 H 1S 0.04581 -0.02082 0.02529 0.00033 0.00019 11 12 13 14 15 11 5 H 1S 0.85562 12 6 C 1S -0.01971 1.08020 13 1PX -0.02352 -0.03327 1.00099 14 1PY -0.00098 0.06049 -0.03761 1.05056 15 1PZ 0.01042 -0.01384 0.00654 -0.01489 0.99295 16 7 C 1S 0.04574 0.32375 -0.27626 -0.42659 0.04574 17 1PX 0.04089 0.28028 -0.08953 -0.34498 -0.05093 18 1PY 0.04069 0.41859 -0.35503 -0.35519 0.20506 19 1PZ -0.04898 -0.04721 -0.04609 0.21280 0.90501 20 8 H 1S -0.01576 0.54938 -0.35273 0.71187 -0.16534 21 9 H 1S -0.01396 -0.01288 0.00309 0.01014 0.00016 22 10 H 1S 0.00843 0.00175 0.00716 0.01818 -0.00335 16 17 18 19 20 16 7 C 1S 1.12455 17 1PX -0.03684 1.10426 18 1PY -0.05963 -0.04489 1.06452 19 1PZ 0.00618 0.01764 -0.02182 1.01972 20 8 H 1S -0.00792 -0.00091 -0.02296 0.00942 0.85522 21 9 H 1S 0.55245 -0.80955 0.01184 -0.08969 -0.02393 22 10 H 1S 0.55229 0.34441 -0.71412 0.17382 0.09169 21 22 21 9 H 1S 0.85189 22 10 H 1S -0.00851 0.84609 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13274 2 1PX 0.00000 1.09933 3 1PY 0.00000 0.00000 1.06497 4 1PZ 0.00000 0.00000 0.00000 1.01954 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85409 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.84949 7 4 C 1S 0.00000 1.08885 8 1PX 0.00000 0.00000 0.99849 9 1PY 0.00000 0.00000 0.00000 1.05192 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99400 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.85562 12 6 C 1S 0.00000 1.08020 13 1PX 0.00000 0.00000 1.00099 14 1PY 0.00000 0.00000 0.00000 1.05056 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99295 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.12455 17 1PX 0.00000 1.10426 18 1PY 0.00000 0.00000 1.06452 19 1PZ 0.00000 0.00000 0.00000 1.01972 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85522 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 0.85189 22 10 H 1S 0.00000 0.84609 Gross orbital populations: 1 1 1 C 1S 1.13274 2 1PX 1.09933 3 1PY 1.06497 4 1PZ 1.01954 5 2 H 1S 0.85409 6 3 H 1S 0.84949 7 4 C 1S 1.08885 8 1PX 0.99849 9 1PY 1.05192 10 1PZ 0.99400 11 5 H 1S 0.85562 12 6 C 1S 1.08020 13 1PX 1.00099 14 1PY 1.05056 15 1PZ 0.99295 16 7 C 1S 1.12455 17 1PX 1.10426 18 1PY 1.06452 19 1PZ 1.01972 20 8 H 1S 0.85522 21 9 H 1S 0.85189 22 10 H 1S 0.84609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.316593 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854091 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133269 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855615 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124704 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.313050 0.000000 0.000000 0.000000 8 H 0.000000 0.855216 0.000000 0.000000 9 H 0.000000 0.000000 0.851887 0.000000 10 H 0.000000 0.000000 0.000000 0.846089 Mulliken charges: 1 1 C -0.316593 2 H 0.145909 3 H 0.150514 4 C -0.133269 5 H 0.144385 6 C -0.124704 7 C -0.313050 8 H 0.144784 9 H 0.148113 10 H 0.153911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020170 4 C 0.011116 6 C 0.020080 7 C -0.011027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0492 Y= -0.0052 Z= -0.0033 Tot= 0.0495 N-N= 7.164475570751D+01 E-N=-1.163023672581D+02 KE=-1.315367660270D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.066823 -1.041509 2 O -0.928219 -0.905856 3 O -0.816720 -0.799886 4 O -0.668159 -0.660946 5 O -0.627994 -0.591601 6 O -0.551647 -0.483796 7 O -0.514318 -0.482339 8 O -0.456888 -0.441019 9 O -0.448018 -0.433251 10 O -0.433465 -0.406391 11 O -0.342963 -0.330243 12 V 0.006726 -0.249122 13 V 0.077113 -0.202819 14 V 0.177736 -0.155934 15 V 0.186974 -0.183872 16 V 0.212206 -0.175557 17 V 0.215345 -0.181532 18 V 0.219347 -0.201892 19 V 0.223255 -0.223991 20 V 0.232718 -0.169456 21 V 0.235427 -0.175923 22 V 0.241947 -0.181317 Total kinetic energy from orbitals=-1.315367660270D+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 -0.001798913 0.005268277 -0.000000858 2 1 0.004856349 -0.009469198 0.000275853 3 1 0.003047854 0.009179930 -0.000737560 4 6 -0.083709948 0.094873109 0.003576185 5 1 0.008244006 -0.001989038 -0.000452691 6 6 0.065149342 -0.062135501 0.001785364 7 6 -0.001997000 -0.034014202 -0.004053663 8 1 0.004277748 -0.006150855 -0.000494912 9 1 -0.006490700 0.006459740 -0.000311199 10 1 0.008421262 -0.002022261 0.000413481 ------------------------------------------------------------------- Cartesian Forces: Max 0.094873109 RMS 0.029344470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119825869 RMS 0.022433675 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02890 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.53930 0.53930 0.60481 RFO step: Lambda=-3.21427717D-02 EMin= 2.68137387D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13902037 RMS(Int)= 0.00325530 Iteration 2 RMS(Cart)= 0.00351065 RMS(Int)= 0.00011563 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00011561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01059 0.00000 -0.02856 -0.02856 2.04687 R2 2.07542 -0.00938 0.00000 -0.02528 -0.02528 2.05013 R3 2.56096 -0.00606 0.00000 -0.01061 -0.01061 2.55034 R4 2.07542 0.00160 0.00000 0.00433 0.00433 2.07974 R5 2.56096 0.11983 0.00000 0.20969 0.20969 2.77065 R6 2.50562 0.02731 0.00000 0.04287 0.04287 2.54849 R7 2.07542 0.00328 0.00000 0.00883 0.00883 2.08425 R8 2.07542 -0.00894 0.00000 -0.02411 -0.02411 2.05131 R9 2.07542 -0.00803 0.00000 -0.02164 -0.02164 2.05378 A1 1.99956 -0.00239 0.00000 -0.01246 -0.01247 1.98708 A2 2.14180 -0.00018 0.00000 -0.00095 -0.00097 2.14083 A3 2.14183 0.00258 0.00000 0.01341 0.01339 2.15522 A4 1.99956 0.00061 0.00000 0.01309 0.01305 2.01261 A5 2.14180 0.01605 0.00000 0.06365 0.06361 2.20541 A6 2.14183 -0.01665 0.00000 -0.07673 -0.07676 2.06507 A7 2.14178 0.01705 0.00000 0.06763 0.06761 2.20939 A8 1.99958 -0.00154 0.00000 0.00256 0.00254 2.00212 A9 2.14183 -0.01551 0.00000 -0.07019 -0.07020 2.07163 A10 2.14180 0.00054 0.00000 0.00281 0.00280 2.14460 A11 2.14183 0.00306 0.00000 0.01591 0.01590 2.15773 A12 1.99956 -0.00360 0.00000 -0.01872 -0.01873 1.98082 D1 0.00006 0.00037 0.00000 0.00628 0.00649 0.00655 D2 -3.14155 -0.00051 0.00000 -0.00869 -0.00889 3.13274 D3 -3.14156 0.00102 0.00000 0.01726 0.01746 -3.12410 D4 0.00001 0.00013 0.00000 0.00229 0.00208 0.00210 D5 0.37018 0.00137 0.00000 0.02311 0.02303 0.39321 D6 -2.77139 0.00071 0.00000 0.01227 0.01195 -2.75944 D7 -2.77143 0.00042 0.00000 0.00692 0.00724 -2.76419 D8 0.37017 -0.00024 0.00000 -0.00391 -0.00384 0.36634 D9 -3.14158 -0.00031 0.00000 -0.00507 -0.00495 3.13665 D10 0.00002 0.00025 0.00000 0.00382 0.00394 0.00396 D11 0.00000 0.00041 0.00000 0.00664 0.00652 0.00652 D12 -3.14159 0.00097 0.00000 0.01553 0.01542 -3.12617 Item Value Threshold Converged? Maximum Force 0.119826 0.000450 NO RMS Force 0.022434 0.000300 NO Maximum Displacement 0.374896 0.001800 NO RMS Displacement 0.139992 0.001200 NO Predicted change in Energy=-1.720593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.232390 -0.232684 0.228818 2 1 0 -4.764026 0.711013 0.233573 3 1 0 -4.863417 -1.092694 0.426709 4 6 0 -2.903808 -0.319056 0.007938 5 1 0 -2.391671 0.640160 -0.161871 6 6 0 -2.103043 -1.547147 -0.006359 7 6 0 -2.554843 -2.798879 -0.224932 8 1 0 -1.025241 -1.396962 0.173244 9 1 0 -1.904705 -3.668157 -0.226237 10 1 0 -3.596501 -3.036635 -0.423883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083154 0.000000 3 H 1.084884 1.816738 0.000000 4 C 1.349584 2.138308 2.148011 0.000000 5 H 2.074305 2.406130 3.075506 1.100552 0.000000 6 C 2.513412 3.498240 2.830855 1.466164 2.211741 7 C 3.099259 4.172536 2.943675 2.515060 3.443485 8 H 3.412394 4.292518 3.858551 2.172147 2.475742 9 H 4.174646 5.250169 3.976597 3.502788 4.336228 10 H 2.948307 3.979978 2.471334 2.837521 3.878026 6 7 8 9 10 6 C 0.000000 7 C 1.348603 0.000000 8 H 1.102937 2.112722 0.000000 9 H 2.141581 1.085507 2.468070 0.000000 10 H 2.150190 1.086812 3.107485 1.816606 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 1.545531 -0.502550 -0.054775 2 1 0 2.620258 -0.433608 0.061121 3 1 0 1.193138 -1.500496 -0.293302 4 6 0 0.729021 0.564075 0.075602 5 1 0 1.231611 1.516453 0.302746 6 6 0 -0.729510 0.565657 -0.073808 7 6 0 -1.551812 -0.495577 0.053987 8 1 0 -1.168380 1.550985 -0.304006 9 1 0 -2.628373 -0.424606 -0.065613 10 1 0 -1.207635 -1.498356 0.293024 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1991818 5.5788731 4.4610586 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 70.3045111146 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000091 0.002775 0.002208 Ang= -0.41 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) = 0.482892759021E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013796978 -0.007554750 -0.001411869 2 1 0.000936194 -0.002320111 0.000004306 3 1 0.001523107 0.002351817 -0.000701036 4 6 -0.020421960 0.005338075 0.002508699 5 1 0.006465689 -0.006523044 -0.000753121 6 6 -0.001140386 -0.012459537 -0.002164733 7 6 0.001285200 0.015495582 0.001866642 8 1 -0.004132082 0.001307914 -0.000298468 9 1 -0.002010137 0.003111065 0.000089473 10 1 0.003697399 0.001252989 0.000860107 ------------------------------------------------------------------- Cartesian Forces: Max 0.020421960 RMS 0.006470062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019885354 RMS 0.005726786 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.32D-02 DEPred=-1.72D-02 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 5.0454D-01 7.9698D-01 Trust test= 7.69D-01 RLast= 2.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02682 0.02687 0.02884 Eigenvalues --- 0.03069 0.03070 0.15140 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16180 0.22000 0.23384 Eigenvalues --- 0.33084 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33987 0.49632 0.56943 0.72394 RFO step: Lambda=-2.23860057D-03 EMin= 2.68134253D-02 Quartic linear search produced a step of -0.09723. Iteration 1 RMS(Cart)= 0.03737205 RMS(Int)= 0.00038609 Iteration 2 RMS(Cart)= 0.00047554 RMS(Int)= 0.00005734 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04687 -0.00248 0.00278 -0.01067 -0.00789 2.03897 R2 2.05013 -0.00288 0.00246 -0.01125 -0.00879 2.04134 R3 2.55034 -0.01683 0.00103 -0.02967 -0.02863 2.52171 R4 2.07974 -0.00256 -0.00042 -0.00615 -0.00657 2.07317 R5 2.77065 -0.00855 -0.02039 0.01777 -0.00262 2.76803 R6 2.54849 -0.01989 -0.00417 -0.02294 -0.02711 2.52138 R7 2.08425 -0.00391 -0.00086 -0.00907 -0.00993 2.07431 R8 2.05131 -0.00370 0.00234 -0.01324 -0.01090 2.04041 R9 2.05378 -0.00398 0.00210 -0.01363 -0.01153 2.04225 A1 1.98708 -0.00032 0.00121 -0.00321 -0.00201 1.98508 A2 2.14083 0.00034 0.00009 0.00177 0.00186 2.14269 A3 2.15522 -0.00001 -0.00130 0.00150 0.00019 2.15542 A4 2.01261 0.01177 -0.00127 0.06271 0.06143 2.07404 A5 2.20541 -0.00513 -0.00619 -0.01249 -0.01868 2.18673 A6 2.06507 -0.00664 0.00746 -0.05014 -0.04268 2.02239 A7 2.20939 -0.00563 -0.00657 -0.01400 -0.02058 2.18881 A8 2.00212 0.00084 -0.00025 0.00031 0.00006 2.00218 A9 2.07163 0.00478 0.00683 0.01373 0.02055 2.09218 A10 2.14460 -0.00008 -0.00027 -0.00013 -0.00040 2.14420 A11 2.15773 -0.00038 -0.00155 -0.00023 -0.00178 2.15595 A12 1.98082 0.00046 0.00182 0.00039 0.00221 1.98303 D1 0.00655 0.00001 -0.00063 -0.00140 -0.00215 0.00440 D2 3.13274 0.00007 0.00086 0.00429 0.00527 3.13801 D3 -3.12410 -0.00020 -0.00170 -0.00913 -0.01094 -3.13504 D4 0.00210 -0.00013 -0.00020 -0.00344 -0.00352 -0.00142 D5 0.39321 -0.00013 -0.00224 -0.00565 -0.00777 0.38544 D6 -2.75944 -0.00003 -0.00116 -0.00184 -0.00288 -2.76233 D7 -2.76419 0.00008 -0.00070 0.00109 0.00027 -2.76392 D8 0.36634 0.00018 0.00037 0.00491 0.00516 0.37150 D9 3.13665 0.00007 0.00048 0.00264 0.00313 3.13978 D10 0.00396 -0.00005 -0.00038 -0.00130 -0.00169 0.00227 D11 0.00652 -0.00001 -0.00063 -0.00123 -0.00186 0.00466 D12 -3.12617 -0.00013 -0.00150 -0.00517 -0.00668 -3.13285 Item Value Threshold Converged? Maximum Force 0.019885 0.000450 NO RMS Force 0.005727 0.000300 NO Maximum Displacement 0.095191 0.001800 NO RMS Displacement 0.037270 0.001200 NO Predicted change in Energy=-1.281163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.220536 -0.258485 0.226238 2 1 0 -4.772567 0.668572 0.230910 3 1 0 -4.831356 -1.129241 0.414874 4 6 0 -2.905091 -0.314670 0.009086 5 1 0 -2.357801 0.619396 -0.168575 6 6 0 -2.101325 -1.539142 -0.005345 7 6 0 -2.570657 -2.769497 -0.220285 8 1 0 -1.029229 -1.386561 0.174184 9 1 0 -1.938946 -3.645150 -0.223347 10 1 0 -3.612137 -2.986262 -0.410739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078978 0.000000 3 H 1.080232 1.808157 0.000000 4 C 1.334432 2.122131 2.130420 0.000000 5 H 2.096743 2.448081 3.084901 1.097073 0.000000 6 C 2.486920 3.473522 2.792431 1.464779 2.179842 7 C 3.037542 4.107591 2.864372 2.488097 3.395964 8 H 3.385219 4.270757 3.818418 2.166810 2.430319 9 H 4.108197 5.181115 3.886278 3.475565 4.285416 10 H 2.866471 3.887946 2.369949 2.795276 3.825280 6 7 8 9 10 6 C 0.000000 7 C 1.334257 0.000000 8 H 1.097680 2.108107 0.000000 9 H 2.123478 1.079739 2.467152 0.000000 10 H 2.130975 1.080713 3.093961 1.807987 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 1.516533 -0.502078 -0.055836 2 1 0 2.588375 -0.455246 0.058866 3 1 0 1.146659 -1.490505 -0.286283 4 6 0 0.728854 0.567194 0.074275 5 1 0 1.187183 1.537213 0.303546 6 6 0 -0.728444 0.567752 -0.073586 7 6 0 -1.518978 -0.499352 0.055214 8 1 0 -1.166063 1.547806 -0.303552 9 1 0 -2.591347 -0.451364 -0.061223 10 1 0 -1.152596 -1.489000 0.288242 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0743822 5.7713223 4.5767949 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 70.6776600647 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000388 -0.000569 -0.001233 Ang= 0.16 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) = 0.468393176234E-01 A.U. after 12 cycles NFock= 11 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 -0.000929306 -0.002016336 0.000210385 2 1 -0.000977811 0.000225810 0.000260492 3 1 -0.000723979 0.000114016 0.000312607 4 6 -0.000930348 0.003989273 -0.000752677 5 1 0.002440226 -0.002407562 -0.000191334 6 6 0.003957330 0.000085796 0.000801919 7 6 -0.001360193 0.000066698 -0.000228551 8 1 -0.001260373 0.000969217 -0.000049971 9 1 -0.000256537 -0.000528452 -0.000189854 10 1 0.000040992 -0.000498460 -0.000173017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989273 RMS 0.001381143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888117 RMS 0.001165496 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-03 DEPred=-1.28D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-02 DXNew= 8.4853D-01 2.8809D-01 Trust test= 1.13D+00 RLast= 9.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02679 0.02681 0.02682 0.02693 0.02887 Eigenvalues --- 0.03069 0.03071 0.11619 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16190 0.21995 0.22331 Eigenvalues --- 0.33556 0.33875 0.33875 0.33875 0.33876 Eigenvalues --- 0.34403 0.54163 0.56903 0.76862 RFO step: Lambda=-2.49270829D-04 EMin= 2.67898845D-02 Quartic linear search produced a step of 0.13993. Iteration 1 RMS(Cart)= 0.01365861 RMS(Int)= 0.00014061 Iteration 2 RMS(Cart)= 0.00014395 RMS(Int)= 0.00001421 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03897 0.00070 -0.00110 0.00243 0.00133 2.04030 R2 2.04134 0.00037 -0.00123 0.00141 0.00018 2.04152 R3 2.52171 0.00265 -0.00401 0.00693 0.00293 2.52464 R4 2.07317 -0.00080 -0.00092 -0.00236 -0.00328 2.06989 R5 2.76803 0.00053 -0.00037 0.00421 0.00385 2.77188 R6 2.52138 0.00153 -0.00379 0.00486 0.00107 2.52245 R7 2.07431 -0.00110 -0.00139 -0.00317 -0.00456 2.06976 R8 2.04041 0.00028 -0.00153 0.00121 -0.00031 2.04010 R9 2.04225 0.00009 -0.00161 0.00063 -0.00098 2.04127 A1 1.98508 -0.00098 -0.00028 -0.00703 -0.00732 1.97775 A2 2.14269 0.00057 0.00026 0.00403 0.00427 2.14696 A3 2.15542 0.00040 0.00003 0.00298 0.00299 2.15841 A4 2.07404 0.00389 0.00860 0.02385 0.03245 2.10649 A5 2.18673 -0.00086 -0.00261 -0.00296 -0.00558 2.18115 A6 2.02239 -0.00303 -0.00597 -0.02093 -0.02691 1.99548 A7 2.18881 -0.00121 -0.00288 -0.00466 -0.00755 2.18126 A8 2.00218 -0.00058 0.00001 -0.00548 -0.00547 1.99671 A9 2.09218 0.00179 0.00288 0.01011 0.01298 2.10516 A10 2.14420 0.00039 -0.00006 0.00288 0.00282 2.14702 A11 2.15595 0.00032 -0.00025 0.00250 0.00225 2.15820 A12 1.98303 -0.00072 0.00031 -0.00541 -0.00510 1.97793 D1 0.00440 -0.00002 -0.00030 -0.00118 -0.00145 0.00294 D2 3.13801 -0.00018 0.00074 -0.00735 -0.00664 3.13137 D3 -3.13504 0.00025 -0.00153 0.01048 0.00897 -3.12607 D4 -0.00142 0.00009 -0.00049 0.00430 0.00379 0.00236 D5 0.38544 0.00032 -0.00109 0.01334 0.01222 0.39766 D6 -2.76233 0.00018 -0.00040 0.00785 0.00743 -2.75490 D7 -2.76392 0.00019 0.00004 0.00751 0.00757 -2.75635 D8 0.37150 0.00006 0.00072 0.00202 0.00278 0.37427 D9 3.13978 -0.00015 0.00044 -0.00576 -0.00533 3.13445 D10 0.00227 0.00003 -0.00024 0.00087 0.00063 0.00290 D11 0.00466 0.00000 -0.00026 0.00005 -0.00020 0.00446 D12 -3.13285 0.00018 -0.00093 0.00668 0.00576 -3.12709 Item Value Threshold Converged? Maximum Force 0.003888 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.042491 0.001800 NO RMS Displacement 0.013626 0.001200 NO Predicted change in Energy=-1.505325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.222215 -0.262969 0.225448 2 1 0 -4.784162 0.658921 0.231996 3 1 0 -4.828342 -1.134655 0.425148 4 6 0 -2.905411 -0.311175 0.005119 5 1 0 -2.335316 0.605914 -0.178478 6 6 0 -2.098377 -1.536002 -0.001388 7 6 0 -2.573325 -2.764144 -0.220124 8 1 0 -1.030630 -1.375357 0.182247 9 1 0 -1.948393 -3.644442 -0.223977 10 1 0 -3.613473 -2.977130 -0.418992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079680 0.000000 3 H 1.080327 1.804488 0.000000 4 C 1.335980 2.126562 2.133591 0.000000 5 H 2.116247 2.483575 3.099859 1.095339 0.000000 6 C 2.486514 3.476434 2.792082 1.466814 2.162245 7 C 3.028737 4.099950 2.855996 2.485573 3.378709 8 H 3.380161 4.269633 3.813077 2.163021 2.399534 9 H 4.099587 5.173822 3.874855 3.475490 4.268173 10 H 2.855265 3.874941 2.362878 2.790795 3.811789 6 7 8 9 10 6 C 0.000000 7 C 1.334824 0.000000 8 H 1.095269 2.114366 0.000000 9 H 2.125456 1.079574 2.481139 0.000000 10 H 2.132313 1.080194 3.098103 1.804392 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 1.513702 -0.502591 -0.055968 2 1 0 2.586808 -0.464146 0.056617 3 1 0 1.144123 -1.488619 -0.297351 4 6 0 0.728902 0.570262 0.077892 5 1 0 1.157645 1.551199 0.309647 6 6 0 -0.729651 0.569630 -0.077572 7 6 0 -1.512959 -0.502892 0.056151 8 1 0 -1.160295 1.549313 -0.310766 9 1 0 -2.585719 -0.465858 -0.059153 10 1 0 -1.142526 -1.488342 0.297987 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8881277 5.7987844 4.5880887 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 70.6859217361 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 0.000076 -0.000914 Ang= 0.11 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) = 0.466884052369E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.001898831 -0.000026738 0.000263615 2 1 -0.000271200 0.000147812 -0.000138572 3 1 -0.000174776 -0.000107859 -0.000065372 4 6 -0.001699238 0.001481560 0.000080736 5 1 -0.000390256 -0.000326677 -0.000177467 6 6 0.001116442 -0.000907393 0.000201280 7 6 0.000113630 0.000384849 -0.000360586 8 1 -0.000373165 -0.000003880 0.000179942 9 1 0.000065707 -0.000427885 0.000033746 10 1 -0.000285975 -0.000213789 -0.000017321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898831 RMS 0.000635233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421685 RMS 0.000390629 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.51D-04 DEPred=-1.51D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 8.4853D-01 1.5631D-01 Trust test= 1.00D+00 RLast= 5.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02539 0.02681 0.02682 0.02724 0.02890 Eigenvalues --- 0.03069 0.03083 0.11361 0.16000 0.16000 Eigenvalues --- 0.16008 0.16104 0.16303 0.21995 0.22228 Eigenvalues --- 0.33315 0.33875 0.33875 0.33875 0.33916 Eigenvalues --- 0.34636 0.56283 0.58127 0.76539 RFO step: Lambda=-2.26302318D-05 EMin= 2.53948453D-02 Quartic linear search produced a step of 0.02011. Iteration 1 RMS(Cart)= 0.00481673 RMS(Int)= 0.00001553 Iteration 2 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04030 0.00027 0.00003 0.00080 0.00082 2.04112 R2 2.04152 0.00017 0.00000 0.00043 0.00044 2.04196 R3 2.52464 -0.00142 0.00006 -0.00287 -0.00281 2.52182 R4 2.06989 -0.00045 -0.00007 -0.00164 -0.00170 2.06819 R5 2.77188 0.00133 0.00008 0.00288 0.00296 2.77483 R6 2.52245 0.00033 0.00002 0.00035 0.00037 2.52282 R7 2.06976 -0.00033 -0.00009 -0.00141 -0.00150 2.06825 R8 2.04010 0.00039 -0.00001 0.00103 0.00102 2.04112 R9 2.04127 0.00032 -0.00002 0.00078 0.00076 2.04203 A1 1.97775 -0.00013 -0.00015 -0.00131 -0.00147 1.97628 A2 2.14696 0.00012 0.00009 0.00108 0.00116 2.14813 A3 2.15841 0.00002 0.00006 0.00031 0.00036 2.15877 A4 2.10649 -0.00009 0.00065 0.00202 0.00268 2.10916 A5 2.18115 -0.00011 -0.00011 -0.00108 -0.00119 2.17996 A6 1.99548 0.00020 -0.00054 -0.00093 -0.00147 1.99401 A7 2.18126 -0.00006 -0.00015 -0.00103 -0.00118 2.18008 A8 1.99671 -0.00004 -0.00011 -0.00069 -0.00080 1.99591 A9 2.10516 0.00011 0.00026 0.00171 0.00197 2.10714 A10 2.14702 0.00015 0.00006 0.00114 0.00119 2.14821 A11 2.15820 0.00008 0.00005 0.00061 0.00065 2.15886 A12 1.97793 -0.00023 -0.00010 -0.00172 -0.00183 1.97610 D1 0.00294 0.00012 -0.00003 0.00444 0.00441 0.00736 D2 3.13137 0.00017 -0.00013 0.00617 0.00603 3.13741 D3 -3.12607 -0.00011 0.00018 -0.00411 -0.00393 -3.13000 D4 0.00236 -0.00007 0.00008 -0.00239 -0.00231 0.00005 D5 0.39766 0.00022 0.00025 0.00876 0.00901 0.40667 D6 -2.75490 0.00021 0.00015 0.00840 0.00855 -2.74635 D7 -2.75635 0.00026 0.00015 0.01041 0.01056 -2.74579 D8 0.37427 0.00025 0.00006 0.01005 0.01011 0.38438 D9 3.13445 0.00006 -0.00011 0.00172 0.00162 3.13606 D10 0.00290 -0.00005 0.00001 -0.00171 -0.00170 0.00120 D11 0.00446 0.00007 0.00000 0.00212 0.00212 0.00657 D12 -3.12709 -0.00004 0.00012 -0.00131 -0.00120 -3.12828 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.012295 0.001800 NO RMS Displacement 0.004818 0.001200 NO Predicted change in Energy=-1.137340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.220522 -0.262764 0.229023 2 1 0 -4.785840 0.657598 0.229206 3 1 0 -4.825699 -1.134754 0.431501 4 6 0 -2.905816 -0.309957 0.004997 5 1 0 -2.335753 0.604771 -0.184984 6 6 0 -2.097800 -1.536017 0.000329 7 6 0 -2.573173 -2.763457 -0.222588 8 1 0 -1.031755 -1.374776 0.188530 9 1 0 -1.950130 -3.645763 -0.223992 10 1 0 -3.613156 -2.975922 -0.425023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080116 0.000000 3 H 1.080557 1.804173 0.000000 4 C 1.334491 2.126246 2.132639 0.000000 5 H 2.115745 2.485412 3.099329 1.094437 0.000000 6 C 2.485845 3.477052 2.790762 1.468378 2.161929 7 C 3.028396 4.099224 2.855588 2.486385 3.376795 8 H 3.377343 4.269116 3.809285 2.163245 2.399693 9 H 4.099340 5.173544 3.873465 3.477553 4.268169 10 H 2.856203 3.873715 2.365120 2.791526 3.809297 6 7 8 9 10 6 C 0.000000 7 C 1.335021 0.000000 8 H 1.094472 2.115046 0.000000 9 H 2.126771 1.080114 2.484144 0.000000 10 H 2.133202 1.080595 3.098991 1.804094 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 1.513011 -0.502190 -0.058104 2 1 0 2.585914 -0.467887 0.061697 3 1 0 1.142722 -1.487391 -0.302788 4 6 0 0.730155 0.569789 0.079243 5 1 0 1.156498 1.549176 0.317624 6 6 0 -0.729636 0.569962 -0.079335 7 6 0 -1.513165 -0.502206 0.057850 8 1 0 -1.157741 1.548778 -0.317062 9 1 0 -2.586180 -0.467367 -0.060768 10 1 0 -1.143400 -1.487435 0.303378 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8858148 5.7974936 4.5894464 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 70.6859537459 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000005 0.000191 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) = 0.466731803328E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 -0.000136495 0.000127435 0.000012381 2 1 -0.000101162 0.000072535 0.000100695 3 1 -0.000113399 -0.000069855 0.000128596 4 6 0.000334710 0.000261008 -0.000217459 5 1 -0.000232063 0.000084564 -0.000176459 6 6 0.000199453 -0.000691722 0.000111167 7 6 0.000196230 0.000416621 -0.000097324 8 1 -0.000087512 -0.000065489 0.000217878 9 1 0.000023181 -0.000085976 -0.000034724 10 1 -0.000082944 -0.000049122 -0.000044751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691722 RMS 0.000203841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533397 RMS 0.000170355 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.52D-05 DEPred=-1.14D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7481D-02 Trust test= 1.34D+00 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01066 0.02682 0.02682 0.02887 0.02984 Eigenvalues --- 0.03069 0.03422 0.13631 0.15810 0.16000 Eigenvalues --- 0.16006 0.16065 0.16170 0.21954 0.22117 Eigenvalues --- 0.33104 0.33813 0.33875 0.33875 0.33915 Eigenvalues --- 0.34118 0.52532 0.71289 0.78022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.35904272D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51260 -0.51260 Iteration 1 RMS(Cart)= 0.01192882 RMS(Int)= 0.00006617 Iteration 2 RMS(Cart)= 0.00010082 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04112 0.00011 0.00042 0.00076 0.00118 2.04230 R2 2.04196 0.00014 0.00022 0.00069 0.00091 2.04287 R3 2.52182 0.00039 -0.00144 -0.00002 -0.00146 2.52036 R4 2.06819 -0.00002 -0.00087 -0.00089 -0.00176 2.06643 R5 2.77483 0.00053 0.00152 0.00232 0.00383 2.77866 R6 2.52282 -0.00028 0.00019 -0.00092 -0.00073 2.52210 R7 2.06825 -0.00006 -0.00077 -0.00111 -0.00188 2.06637 R8 2.04112 0.00008 0.00052 0.00055 0.00108 2.04220 R9 2.04203 0.00010 0.00039 0.00049 0.00088 2.04290 A1 1.97628 -0.00009 -0.00075 -0.00169 -0.00245 1.97383 A2 2.14813 0.00005 0.00060 0.00107 0.00166 2.14979 A3 2.15877 0.00004 0.00018 0.00060 0.00078 2.15955 A4 2.10916 -0.00023 0.00137 0.00121 0.00258 2.11175 A5 2.17996 0.00000 -0.00061 -0.00100 -0.00161 2.17835 A6 1.99401 0.00023 -0.00075 -0.00024 -0.00099 1.99302 A7 2.18008 -0.00003 -0.00061 -0.00129 -0.00190 2.17818 A8 1.99591 0.00005 -0.00041 -0.00013 -0.00054 1.99537 A9 2.10714 -0.00002 0.00101 0.00141 0.00243 2.10956 A10 2.14821 0.00003 0.00061 0.00077 0.00138 2.14959 A11 2.15886 0.00002 0.00034 0.00048 0.00081 2.15967 A12 1.97610 -0.00005 -0.00094 -0.00125 -0.00219 1.97391 D1 0.00736 -0.00005 0.00226 -0.00170 0.00056 0.00792 D2 3.13741 -0.00010 0.00309 -0.00382 -0.00073 3.13668 D3 -3.13000 0.00011 -0.00201 0.00500 0.00298 -3.12702 D4 0.00005 0.00006 -0.00118 0.00288 0.00170 0.00175 D5 0.40667 0.00027 0.00462 0.01832 0.02294 0.42961 D6 -2.74635 0.00025 0.00438 0.01699 0.02138 -2.72497 D7 -2.74579 0.00023 0.00541 0.01634 0.02175 -2.72404 D8 0.38438 0.00021 0.00518 0.01501 0.02019 0.40457 D9 3.13606 -0.00003 0.00083 -0.00140 -0.00058 3.13549 D10 0.00120 0.00001 -0.00087 -0.00003 -0.00090 0.00031 D11 0.00657 -0.00001 0.00108 0.00001 0.00110 0.00767 D12 -3.12828 0.00003 -0.00061 0.00139 0.00078 -3.12751 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.034644 0.001800 NO RMS Displacement 0.011931 0.001200 NO Predicted change in Energy=-1.155302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.219359 -0.261970 0.232684 2 1 0 -4.787956 0.657092 0.227800 3 1 0 -4.822416 -1.132496 0.449834 4 6 0 -2.906784 -0.309315 0.000925 5 1 0 -2.337425 0.602126 -0.201211 6 6 0 -2.097512 -1.536980 0.004520 7 6 0 -2.571997 -2.762750 -0.227012 8 1 0 -1.034818 -1.375371 0.205165 9 1 0 -1.951293 -3.647391 -0.223191 10 1 0 -3.610084 -2.973987 -0.442516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080741 0.000000 3 H 1.081040 1.803638 0.000000 4 C 1.333719 2.127022 2.132789 0.000000 5 H 2.115798 2.488408 3.099669 1.093505 0.000000 6 C 2.485949 3.478835 2.790522 1.470406 2.162327 7 C 3.029690 4.100323 2.860111 2.486640 3.373141 8 H 3.373680 4.268192 3.803255 2.163896 2.402586 9 H 4.100369 5.174807 3.875695 3.479360 4.267081 10 H 2.860446 3.875751 2.378472 2.791370 3.803482 6 7 8 9 10 6 C 0.000000 7 C 1.334637 0.000000 8 H 1.093478 2.115305 0.000000 9 H 2.127691 1.080684 2.487065 0.000000 10 H 2.133707 1.081059 3.099525 1.803653 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 1.513481 -0.501118 -0.060876 2 1 0 2.586448 -0.470290 0.064793 3 1 0 1.145057 -1.483708 -0.320546 4 6 0 0.730707 0.568981 0.083898 5 1 0 1.153186 1.545936 0.334545 6 6 0 -0.730066 0.569347 -0.084133 7 6 0 -1.513756 -0.501176 0.061001 8 1 0 -1.154474 1.545602 -0.334129 9 1 0 -2.586765 -0.469555 -0.063623 10 1 0 -1.145646 -1.484183 0.319616 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8944595 5.7889731 4.5904596 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 70.6785105331 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000064 0.000009 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) = 0.466550508720E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 -0.001238184 0.000264201 0.000354609 2 1 0.000174269 -0.000105648 0.000034699 3 1 0.000078440 0.000015790 -0.000007063 4 6 0.001490299 -0.001079452 -0.000199459 5 1 -0.000100358 0.000416603 -0.000303968 6 6 -0.000794240 0.000407892 -0.000039595 7 6 0.000043696 -0.000205592 -0.000144651 8 1 0.000268522 -0.000058685 0.000320648 9 1 -0.000024749 0.000227634 -0.000018044 10 1 0.000102304 0.000117258 0.000002824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490299 RMS 0.000469008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042463 RMS 0.000263526 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.81D-05 DEPred=-1.16D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 8.4853D-01 1.3229D-01 Trust test= 1.57D+00 RLast= 4.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00302 0.02682 0.02695 0.02892 0.03019 Eigenvalues --- 0.03069 0.03503 0.13276 0.15999 0.16005 Eigenvalues --- 0.16021 0.16168 0.16798 0.22011 0.22362 Eigenvalues --- 0.33501 0.33872 0.33875 0.33875 0.33973 Eigenvalues --- 0.37782 0.58873 0.78147 0.90899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.98050027D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06940 -0.74874 -0.32066 Iteration 1 RMS(Cart)= 0.02916970 RMS(Int)= 0.00038396 Iteration 2 RMS(Cart)= 0.00057553 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04230 -0.00018 0.00153 0.00043 0.00195 2.04426 R2 2.04287 -0.00006 0.00111 0.00059 0.00171 2.04458 R3 2.52036 0.00104 -0.00246 0.00096 -0.00150 2.51886 R4 2.06643 0.00035 -0.00243 -0.00018 -0.00261 2.06381 R5 2.77866 -0.00063 0.00505 0.00003 0.00508 2.78374 R6 2.52210 -0.00014 -0.00066 -0.00015 -0.00081 2.52129 R7 2.06637 0.00031 -0.00249 -0.00025 -0.00274 2.06364 R8 2.04220 -0.00020 0.00148 0.00045 0.00193 2.04413 R9 2.04290 -0.00012 0.00118 0.00054 0.00172 2.04462 A1 1.97383 0.00009 -0.00309 -0.00096 -0.00405 1.96978 A2 2.14979 -0.00008 0.00215 0.00067 0.00282 2.15260 A3 2.15955 -0.00002 0.00095 0.00030 0.00125 2.16080 A4 2.11175 -0.00031 0.00362 -0.00027 0.00336 2.11510 A5 2.17835 0.00003 -0.00210 -0.00141 -0.00352 2.17483 A6 1.99302 0.00028 -0.00153 0.00168 0.00015 1.99317 A7 2.17818 0.00003 -0.00241 -0.00152 -0.00394 2.17424 A8 1.99537 0.00006 -0.00084 -0.00022 -0.00106 1.99431 A9 2.10956 -0.00009 0.00323 0.00174 0.00496 2.11453 A10 2.14959 -0.00008 0.00186 0.00058 0.00244 2.15203 A11 2.15967 -0.00006 0.00108 0.00019 0.00126 2.16094 A12 1.97391 0.00013 -0.00293 -0.00077 -0.00370 1.97021 D1 0.00792 -0.00004 0.00201 0.00160 0.00361 0.01153 D2 3.13668 -0.00005 0.00116 0.00164 0.00280 3.13948 D3 -3.12702 0.00001 0.00193 -0.00134 0.00059 -3.12643 D4 0.00175 0.00000 0.00107 -0.00130 -0.00023 0.00152 D5 0.42961 0.00024 0.02742 0.02863 0.05604 0.48564 D6 -2.72497 0.00025 0.02561 0.02813 0.05374 -2.67123 D7 -2.72404 0.00023 0.02665 0.02866 0.05530 -2.66874 D8 0.40457 0.00024 0.02484 0.02816 0.05300 0.45757 D9 3.13549 -0.00003 -0.00010 -0.00051 -0.00061 3.13487 D10 0.00031 0.00003 -0.00150 0.00007 -0.00144 -0.00113 D11 0.00767 -0.00004 0.00185 0.00003 0.00189 0.00956 D12 -3.12751 0.00002 0.00045 0.00061 0.00106 -3.12645 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.082132 0.001800 NO RMS Displacement 0.029186 0.001200 NO Predicted change in Energy=-2.286563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.216404 -0.259882 0.244054 2 1 0 -4.791637 0.656046 0.223546 3 1 0 -4.814499 -1.126346 0.493297 4 6 0 -2.908462 -0.309215 -0.008023 5 1 0 -2.343089 0.595424 -0.241926 6 6 0 -2.097839 -1.539007 0.014563 7 6 0 -2.569273 -2.761327 -0.238004 8 1 0 -1.042993 -1.377027 0.246054 9 1 0 -1.953495 -3.650506 -0.221544 10 1 0 -3.601953 -2.969200 -0.485018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081775 0.000000 3 H 1.081943 1.802834 0.000000 4 C 1.332925 2.128779 2.133542 0.000000 5 H 2.115901 2.493136 3.100470 1.092121 0.000000 6 C 2.485386 3.481160 2.789214 1.473094 2.163730 7 C 3.033587 4.102484 2.872108 2.486120 3.364365 8 H 3.364307 4.264531 3.787906 2.164429 2.412247 9 H 4.102910 5.176827 3.881716 3.481634 4.263815 10 H 2.872194 3.880698 2.413188 2.789977 3.788189 6 7 8 9 10 6 C 0.000000 7 C 1.334207 0.000000 8 H 1.092029 2.116632 0.000000 9 H 2.129556 1.081707 2.493264 0.000000 10 H 2.134805 1.081968 3.101251 1.803056 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 1.515052 -0.498342 -0.068605 2 1 0 2.586981 -0.474942 0.075125 3 1 0 1.151407 -1.474454 -0.361124 4 6 0 0.730656 0.566867 0.094927 5 1 0 1.145606 1.536647 0.377898 6 6 0 -0.730072 0.567413 -0.095544 7 6 0 -1.515429 -0.498593 0.068629 8 1 0 -1.145676 1.537424 -0.376398 9 1 0 -2.587781 -0.473417 -0.071080 10 1 0 -1.151785 -1.475332 0.359143 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9198280 5.7686832 4.5947736 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 70.6630007622 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000211 0.000028 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) = 0.466240385471E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 -0.002626605 0.000373254 0.000373765 2 1 0.000699351 -0.000390024 0.000113673 3 1 0.000496852 0.000220439 -0.000076689 4 6 0.002395187 -0.002776965 -0.000065001 5 1 0.000188105 0.000819230 -0.000444766 6 6 -0.002194892 0.001684942 -0.000317051 7 6 -0.000094465 -0.001037838 -0.000161977 8 1 0.000770859 -0.000134412 0.000467783 9 1 -0.000116335 0.000808434 -0.000004926 10 1 0.000481942 0.000432941 0.000115189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776965 RMS 0.001053425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002097258 RMS 0.000575252 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.10D-05 DEPred=-2.29D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2988D-01 Trust test= 1.36D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.02682 0.02704 0.02903 0.03025 Eigenvalues --- 0.03069 0.03526 0.11950 0.16000 0.16006 Eigenvalues --- 0.16040 0.16173 0.17547 0.22017 0.22763 Eigenvalues --- 0.33500 0.33875 0.33875 0.33881 0.34006 Eigenvalues --- 0.43614 0.62137 0.78509 0.96320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.38953582D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83068 -2.94835 0.56323 0.55444 Iteration 1 RMS(Cart)= 0.05974711 RMS(Int)= 0.00157361 Iteration 2 RMS(Cart)= 0.00239555 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04426 -0.00070 0.00180 -0.00011 0.00169 2.04595 R2 2.04458 -0.00047 0.00186 -0.00011 0.00175 2.04633 R3 2.51886 0.00149 0.00044 -0.00165 -0.00121 2.51765 R4 2.06381 0.00087 -0.00187 -0.00031 -0.00218 2.06163 R5 2.78374 -0.00210 0.00338 -0.00115 0.00223 2.78597 R6 2.52129 -0.00027 -0.00088 0.00024 -0.00064 2.52064 R7 2.06364 0.00082 -0.00208 0.00001 -0.00207 2.06157 R8 2.04413 -0.00073 0.00177 0.00022 0.00199 2.04612 R9 2.04462 -0.00057 0.00175 0.00023 0.00198 2.04661 A1 1.96978 0.00043 -0.00386 0.00060 -0.00326 1.96652 A2 2.15260 -0.00029 0.00265 0.00019 0.00285 2.15545 A3 2.16080 -0.00014 0.00121 -0.00081 0.00041 2.16120 A4 2.11510 -0.00033 0.00177 0.00045 0.00222 2.11732 A5 2.17483 0.00014 -0.00398 -0.00189 -0.00587 2.16896 A6 1.99317 0.00019 0.00220 0.00143 0.00362 1.99680 A7 2.17424 0.00016 -0.00443 -0.00181 -0.00624 2.16801 A8 1.99431 0.00015 -0.00089 0.00015 -0.00074 1.99357 A9 2.11453 -0.00031 0.00528 0.00166 0.00694 2.12147 A10 2.15203 -0.00026 0.00226 0.00049 0.00275 2.15478 A11 2.16094 -0.00020 0.00104 -0.00054 0.00051 2.16145 A12 1.97021 0.00047 -0.00331 0.00005 -0.00326 1.96695 D1 0.01153 -0.00015 0.00354 -0.00266 0.00088 0.01241 D2 3.13948 -0.00018 0.00259 -0.00413 -0.00154 3.13794 D3 -3.12643 0.00006 -0.00008 0.00312 0.00304 -3.12339 D4 0.00152 0.00003 -0.00103 0.00164 0.00062 0.00214 D5 0.48564 0.00023 0.07196 0.04192 0.11387 0.59952 D6 -2.67123 0.00027 0.06973 0.04194 0.11168 -2.55956 D7 -2.66874 0.00020 0.07107 0.04052 0.11159 -2.55715 D8 0.45757 0.00024 0.06885 0.04055 0.10940 0.56696 D9 3.13487 -0.00005 -0.00138 0.00027 -0.00111 3.13376 D10 -0.00113 0.00006 -0.00069 -0.00112 -0.00182 -0.00295 D11 0.00956 -0.00009 0.00106 0.00026 0.00132 0.01088 D12 -3.12645 0.00001 0.00174 -0.00113 0.00061 -3.12584 Item Value Threshold Converged? Maximum Force 0.002097 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.164606 0.001800 NO RMS Displacement 0.059840 0.001200 NO Predicted change in Energy=-2.306821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.211451 -0.254552 0.265624 2 1 0 -4.794066 0.656813 0.219294 3 1 0 -4.797436 -1.109035 0.580402 4 6 0 -2.913131 -0.312981 -0.027523 5 1 0 -2.358310 0.578099 -0.324776 6 6 0 -2.102671 -1.542961 0.033994 7 6 0 -2.562690 -2.759867 -0.260493 8 1 0 -1.065188 -1.381047 0.329883 9 1 0 -1.954309 -3.654531 -0.217842 10 1 0 -3.580391 -2.960977 -0.571563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082669 0.000000 3 H 1.082869 1.802395 0.000000 4 C 1.332286 2.130572 2.133983 0.000000 5 H 2.115659 2.497022 3.100824 1.090967 0.000000 6 C 2.482056 3.480941 2.783633 1.474273 2.166325 7 C 3.044966 4.108885 2.902833 2.482808 3.344836 8 H 3.342468 4.250839 3.750524 2.164116 2.437006 9 H 4.109536 5.181022 3.898732 3.481597 4.253211 10 H 2.902389 3.897033 2.497582 2.784439 3.752259 6 7 8 9 10 6 C 0.000000 7 C 1.333867 0.000000 8 H 1.090935 2.119481 0.000000 9 H 2.131703 1.082760 2.501853 0.000000 10 H 2.135679 1.083017 3.104035 1.802852 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 1.519791 -0.492022 -0.082817 2 1 0 2.588201 -0.477753 0.091736 3 1 0 1.168304 -1.451192 -0.442060 4 6 0 0.727846 0.560389 0.117781 5 1 0 1.128781 1.513645 0.465292 6 6 0 -0.727390 0.561314 -0.118369 7 6 0 -1.520651 -0.491940 0.083108 8 1 0 -1.124198 1.517040 -0.463725 9 1 0 -2.589709 -0.475505 -0.087813 10 1 0 -1.168956 -1.452688 0.438354 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0395116 5.7212005 4.6078794 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 70.6439266720 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000701 0.000130 Ang= -0.08 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) = 0.465600004784E-01 A.U. after 13 cycles NFock= 12 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 -0.003719952 0.000468257 0.000750787 2 1 0.001148312 -0.000669663 0.000057115 3 1 0.000859277 0.000398318 -0.000337617 4 6 0.002235055 -0.003287046 0.000273559 5 1 0.000640384 0.000968078 -0.000664766 6 6 -0.002847089 0.001938720 -0.000867180 7 6 -0.000096307 -0.001708835 -0.000119448 8 1 0.001111142 -0.000296329 0.000586295 9 1 -0.000230074 0.001425816 0.000008836 10 1 0.000899251 0.000762682 0.000312419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719952 RMS 0.001364634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002413106 RMS 0.000784757 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.40D-05 DEPred=-2.31D-05 R= 2.78D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 8.4853D-01 6.7140D-01 Trust test= 2.78D+00 RLast= 2.24D-01 DXMaxT set to 6.71D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.02682 0.02718 0.02905 0.03039 Eigenvalues --- 0.03073 0.03548 0.10906 0.16000 0.16015 Eigenvalues --- 0.16049 0.16168 0.18169 0.22017 0.23216 Eigenvalues --- 0.33489 0.33875 0.33875 0.33886 0.34012 Eigenvalues --- 0.49363 0.61136 0.78780 1.12480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.20272578D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54794 -2.27841 -0.46520 1.40532 -0.20965 Iteration 1 RMS(Cart)= 0.07272979 RMS(Int)= 0.00226474 Iteration 2 RMS(Cart)= 0.00336274 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04595 -0.00118 -0.00005 -0.00052 -0.00057 2.04538 R2 2.04633 -0.00088 0.00047 -0.00051 -0.00005 2.04628 R3 2.51765 0.00178 0.00038 0.00033 0.00071 2.51837 R4 2.06163 0.00130 0.00028 0.00033 0.00061 2.06224 R5 2.78597 -0.00241 -0.00423 0.00183 -0.00240 2.78358 R6 2.52064 -0.00068 0.00055 -0.00162 -0.00107 2.51957 R7 2.06157 0.00117 0.00073 -0.00021 0.00052 2.06209 R8 2.04612 -0.00131 0.00059 -0.00119 -0.00060 2.04552 R9 2.04661 -0.00108 0.00092 -0.00107 -0.00015 2.04646 A1 1.96652 0.00073 0.00053 0.00086 0.00139 1.96791 A2 2.15545 -0.00046 0.00061 0.00008 0.00069 2.15614 A3 2.16120 -0.00027 -0.00114 -0.00093 -0.00207 2.15913 A4 2.11732 -0.00010 -0.00154 0.00420 0.00266 2.11999 A5 2.16896 0.00033 -0.00485 -0.00043 -0.00527 2.16369 A6 1.99680 -0.00023 0.00637 -0.00376 0.00261 1.99941 A7 2.16801 0.00036 -0.00475 -0.00075 -0.00550 2.16251 A8 1.99357 0.00027 0.00011 0.00117 0.00129 1.99486 A9 2.12147 -0.00063 0.00464 -0.00042 0.00422 2.12569 A10 2.15478 -0.00043 0.00108 -0.00026 0.00082 2.15560 A11 2.16145 -0.00037 -0.00097 -0.00131 -0.00228 2.15917 A12 1.96695 0.00080 -0.00011 0.00156 0.00145 1.96840 D1 0.01241 -0.00017 -0.00102 -0.00099 -0.00202 0.01039 D2 3.13794 -0.00015 -0.00230 0.00060 -0.00170 3.13624 D3 -3.12339 -0.00005 -0.00011 -0.00414 -0.00426 -3.12765 D4 0.00214 -0.00003 -0.00140 -0.00255 -0.00394 -0.00181 D5 0.59952 0.00014 0.10980 0.02741 0.13722 0.73674 D6 -2.55956 0.00021 0.10984 0.02782 0.13767 -2.42189 D7 -2.55715 0.00015 0.10855 0.02897 0.13753 -2.41962 D8 0.56696 0.00022 0.10860 0.02938 0.13797 0.70493 D9 3.13376 -0.00006 -0.00024 -0.00184 -0.00207 3.13169 D10 -0.00295 0.00008 -0.00104 -0.00011 -0.00114 -0.00409 D11 0.01088 -0.00015 -0.00021 -0.00230 -0.00251 0.00837 D12 -3.12584 -0.00001 -0.00101 -0.00056 -0.00158 -3.12741 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.192662 0.001800 NO RMS Displacement 0.072903 0.001200 NO Predicted change in Energy=-1.892212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.207202 -0.244642 0.293731 2 1 0 -4.793332 0.662083 0.217461 3 1 0 -4.776610 -1.080014 0.681647 4 6 0 -2.921865 -0.321558 -0.049756 5 1 0 -2.379566 0.547821 -0.425265 6 6 0 -2.113608 -1.548442 0.056172 7 6 0 -2.551916 -2.759768 -0.287722 8 1 0 -1.100956 -1.388129 0.429774 9 1 0 -1.949283 -3.656040 -0.215526 10 1 0 -3.545308 -2.952352 -0.673515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082366 0.000000 3 H 1.082843 1.802956 0.000000 4 C 1.332663 2.131043 2.133139 0.000000 5 H 2.117830 2.500483 3.101760 1.091291 0.000000 6 C 2.477794 3.477550 2.775288 1.473005 2.167218 7 C 3.066581 4.121677 2.951358 2.477571 3.314931 8 H 3.312828 4.228721 3.697134 2.164077 2.472617 9 H 4.122520 5.188668 3.928689 3.477378 4.231026 10 H 2.950485 3.926263 2.618820 2.774677 3.697539 6 7 8 9 10 6 C 0.000000 7 C 1.333300 0.000000 8 H 1.091211 2.121669 0.000000 9 H 2.131382 1.082442 2.505891 0.000000 10 H 2.133817 1.082938 3.104658 1.803393 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 1.529976 -0.481786 -0.098791 2 1 0 2.591400 -0.472823 0.112908 3 1 0 1.197238 -1.416694 -0.532128 4 6 0 0.721870 0.549518 0.144863 5 1 0 1.099137 1.480482 0.571349 6 6 0 -0.722265 0.550062 -0.145340 7 6 0 -1.530243 -0.482088 0.098644 8 1 0 -1.094707 1.484067 -0.569206 9 1 0 -2.592518 -0.471518 -0.109055 10 1 0 -1.196581 -1.417750 0.529874 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2992403 5.6438405 4.6236051 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 70.6246885775 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000011 0.001420 -0.000098 Ang= 0.16 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) = 0.464892491815E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 -0.002747502 0.000388053 0.000383698 2 1 0.001113198 -0.000606115 0.000086505 3 1 0.000823877 0.000375919 -0.000330056 4 6 0.000577913 -0.001865366 0.000572900 5 1 0.000654331 0.000697323 -0.000534027 6 6 -0.001861554 0.001182356 -0.000933889 7 6 -0.000064965 -0.001842734 -0.000155661 8 1 0.000945784 -0.000276381 0.000497557 9 1 -0.000202649 0.001290764 0.000023402 10 1 0.000761567 0.000656181 0.000389572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747502 RMS 0.000982838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180025 RMS 0.000584623 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -7.08D-05 DEPred=-1.89D-05 R= 3.74D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.1291D+00 8.2651D-01 Trust test= 3.74D+00 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.02683 0.02707 0.02898 0.03039 Eigenvalues --- 0.03077 0.03543 0.10621 0.16000 0.16011 Eigenvalues --- 0.16050 0.16143 0.17643 0.22018 0.23304 Eigenvalues --- 0.33336 0.33875 0.33875 0.33878 0.34015 Eigenvalues --- 0.50585 0.52304 0.75867 0.79893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.62143668D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87381 -1.78804 -0.46984 2.69493 -1.31086 Iteration 1 RMS(Cart)= 0.01452287 RMS(Int)= 0.00011456 Iteration 2 RMS(Cart)= 0.00015460 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04538 -0.00112 -0.00320 -0.00054 -0.00374 2.04163 R2 2.04628 -0.00084 -0.00281 -0.00015 -0.00296 2.04332 R3 2.51837 0.00083 0.00189 -0.00028 0.00161 2.51998 R4 2.06224 0.00106 0.00384 0.00042 0.00426 2.06650 R5 2.78358 -0.00109 -0.00614 0.00123 -0.00490 2.77867 R6 2.51957 -0.00032 -0.00018 0.00090 0.00073 2.52030 R7 2.06209 0.00101 0.00368 0.00064 0.00431 2.06640 R8 2.04552 -0.00118 -0.00361 -0.00026 -0.00387 2.04165 R9 2.04646 -0.00095 -0.00317 0.00008 -0.00309 2.04336 A1 1.96791 0.00070 0.00659 0.00088 0.00748 1.97539 A2 2.15614 -0.00045 -0.00372 -0.00074 -0.00447 2.15167 A3 2.15913 -0.00026 -0.00288 -0.00014 -0.00302 2.15611 A4 2.11999 -0.00003 -0.00096 -0.00097 -0.00194 2.11805 A5 2.16369 0.00047 0.00352 0.00086 0.00438 2.16807 A6 1.99941 -0.00045 -0.00253 0.00012 -0.00242 1.99700 A7 2.16251 0.00056 0.00385 0.00144 0.00529 2.16780 A8 1.99486 0.00014 0.00255 -0.00091 0.00164 1.99649 A9 2.12569 -0.00070 -0.00635 -0.00051 -0.00686 2.11883 A10 2.15560 -0.00041 -0.00337 -0.00057 -0.00394 2.15166 A11 2.15917 -0.00031 -0.00314 0.00006 -0.00308 2.15609 A12 1.96840 0.00072 0.00650 0.00052 0.00702 1.97542 D1 0.01039 -0.00019 -0.00683 -0.00100 -0.00784 0.00256 D2 3.13624 -0.00019 -0.00490 -0.00054 -0.00544 3.13080 D3 -3.12765 0.00001 -0.00340 -0.00105 -0.00445 -3.13210 D4 -0.00181 0.00000 -0.00147 -0.00058 -0.00205 -0.00386 D5 0.73674 0.00002 -0.03169 0.00435 -0.02734 0.70940 D6 -2.42189 0.00009 -0.02815 0.00534 -0.02281 -2.44470 D7 -2.41962 0.00002 -0.02988 0.00478 -0.02510 -2.44472 D8 0.70493 0.00009 -0.02634 0.00577 -0.02057 0.68436 D9 3.13169 -0.00004 -0.00070 0.00039 -0.00032 3.13137 D10 -0.00409 0.00003 0.00148 -0.00155 -0.00007 -0.00416 D11 0.00837 -0.00013 -0.00457 -0.00067 -0.00524 0.00313 D12 -3.12741 -0.00005 -0.00239 -0.00261 -0.00499 -3.13241 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.041919 0.001800 NO RMS Displacement 0.014533 0.001200 NO Predicted change in Energy=-2.049646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.211207 -0.245461 0.288881 2 1 0 -4.787797 0.665743 0.221930 3 1 0 -4.783245 -1.084867 0.659464 4 6 0 -2.922510 -0.322192 -0.045242 5 1 0 -2.375777 0.552477 -0.408384 6 6 0 -2.115071 -1.547379 0.049957 7 6 0 -2.553542 -2.762051 -0.283253 8 1 0 -1.095509 -1.389251 0.412192 9 1 0 -1.943971 -3.651514 -0.215931 10 1 0 -3.551017 -2.956544 -0.652615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080386 0.000000 3 H 1.081277 1.804465 0.000000 4 C 1.333516 2.127602 2.130872 0.000000 5 H 2.119360 2.495590 3.101145 1.093543 0.000000 6 C 2.479084 3.474327 2.775710 1.470409 2.165050 7 C 3.067314 4.122728 2.945036 2.479052 3.321650 8 H 3.321300 4.229917 3.708529 2.164670 2.466322 9 H 4.122668 5.188235 3.926254 3.474343 4.230489 10 H 2.944866 3.926248 2.596750 2.775560 3.708648 6 7 8 9 10 6 C 0.000000 7 C 1.333685 0.000000 8 H 1.093492 2.119926 0.000000 9 H 2.127759 1.080395 2.496450 0.000000 10 H 2.131032 1.081301 3.101571 1.804515 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 1.530639 -0.483838 -0.095367 2 1 0 2.591932 -0.464000 0.105870 3 1 0 1.193702 -1.423503 -0.510894 4 6 0 0.721938 0.550256 0.138971 5 1 0 1.102834 1.488188 0.552542 6 6 0 -0.721964 0.550443 -0.138970 7 6 0 -1.530734 -0.483800 0.095439 8 1 0 -1.102107 1.488665 -0.552438 9 1 0 -2.591967 -0.464136 -0.106183 10 1 0 -1.193668 -1.423581 0.510661 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3221112 5.6498218 4.6166847 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 70.6347480870 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 -0.000160 -0.000065 Ang= 0.03 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) = 0.464617780986E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475280 0.000084771 0.000088228 2 1 0.000140513 -0.000047264 0.000001910 3 1 0.000113838 0.000039350 0.000023316 4 6 0.000058710 -0.000073603 -0.000088859 5 1 0.000084449 0.000094022 -0.000054837 6 6 -0.000169221 -0.000051579 0.000000118 7 6 -0.000013530 -0.000281585 0.000040875 8 1 0.000136409 -0.000034938 0.000048046 9 1 0.000016401 0.000166959 -0.000024703 10 1 0.000107710 0.000103868 -0.000034096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475280 RMS 0.000129166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246353 RMS 0.000097771 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.75D-05 DEPred=-2.05D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 1.3900D+00 1.6059D-01 Trust test= 1.34D+00 RLast= 5.35D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.02653 0.02685 0.02907 0.03022 Eigenvalues --- 0.03086 0.03539 0.10703 0.11927 0.16001 Eigenvalues --- 0.16016 0.16050 0.16237 0.21205 0.22033 Eigenvalues --- 0.32670 0.33802 0.33875 0.33875 0.34013 Eigenvalues --- 0.34243 0.55008 0.69690 0.79345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.24486974D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45008 -0.05347 -0.08921 0.13874 -0.44615 Iteration 1 RMS(Cart)= 0.05734080 RMS(Int)= 0.00136461 Iteration 2 RMS(Cart)= 0.00200079 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04163 -0.00011 -0.00052 -0.00014 -0.00066 2.04097 R2 2.04332 -0.00008 -0.00005 -0.00020 -0.00025 2.04307 R3 2.51998 0.00025 -0.00003 -0.00042 -0.00046 2.51952 R4 2.06650 0.00014 0.00032 -0.00004 0.00028 2.06678 R5 2.77867 0.00013 -0.00021 0.00073 0.00053 2.77920 R6 2.52030 -0.00002 -0.00066 0.00010 -0.00056 2.51974 R7 2.06640 0.00014 0.00029 0.00005 0.00033 2.06674 R8 2.04165 -0.00013 -0.00051 -0.00015 -0.00066 2.04099 R9 2.04336 -0.00011 -0.00008 -0.00018 -0.00025 2.04311 A1 1.97539 0.00011 0.00111 0.00060 0.00170 1.97709 A2 2.15167 -0.00008 0.00039 -0.00035 0.00005 2.15172 A3 2.15611 -0.00003 -0.00150 -0.00026 -0.00176 2.15435 A4 2.11805 -0.00004 0.00236 0.00100 0.00336 2.12141 A5 2.16807 0.00013 -0.00349 0.00036 -0.00313 2.16494 A6 1.99700 -0.00009 0.00113 -0.00138 -0.00025 1.99674 A7 2.16780 0.00015 -0.00347 0.00054 -0.00293 2.16487 A8 1.99649 -0.00002 0.00055 -0.00032 0.00023 1.99672 A9 2.11883 -0.00013 0.00293 -0.00025 0.00268 2.12151 A10 2.15166 -0.00008 0.00049 -0.00036 0.00013 2.15179 A11 2.15609 -0.00004 -0.00157 -0.00019 -0.00176 2.15433 A12 1.97542 0.00012 0.00108 0.00053 0.00161 1.97703 D1 0.00256 0.00000 -0.00244 0.00093 -0.00151 0.00105 D2 3.13080 -0.00005 -0.00235 -0.00106 -0.00341 3.12739 D3 -3.13210 0.00007 -0.00249 0.00322 0.00073 -3.13137 D4 -0.00386 0.00003 -0.00240 0.00123 -0.00117 -0.00503 D5 0.70940 0.00011 0.10213 0.00589 0.10801 0.81741 D6 -2.44470 0.00007 0.10264 0.00355 0.10619 -2.33852 D7 -2.44472 0.00007 0.10223 0.00403 0.10626 -2.33846 D8 0.68436 0.00002 0.10274 0.00170 0.10444 0.78880 D9 3.13137 -0.00007 -0.00158 -0.00270 -0.00428 3.12709 D10 -0.00416 0.00005 -0.00169 0.00138 -0.00031 -0.00447 D11 0.00313 -0.00002 -0.00211 -0.00021 -0.00231 0.00082 D12 -3.13241 0.00009 -0.00221 0.00387 0.00166 -3.13074 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.149501 0.001800 NO RMS Displacement 0.057498 0.001200 NO Predicted change in Energy=-7.108418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.208957 -0.234565 0.310312 2 1 0 -4.785993 0.674075 0.221564 3 1 0 -4.767476 -1.055304 0.738469 4 6 0 -2.932322 -0.329920 -0.062150 5 1 0 -2.393923 0.523668 -0.483663 6 6 0 -2.126194 -1.553196 0.066995 7 6 0 -2.542770 -2.764213 -0.304259 8 1 0 -1.128992 -1.394930 0.487296 9 1 0 -1.935425 -3.652928 -0.215838 10 1 0 -3.517593 -2.953727 -0.731727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080034 0.000000 3 H 1.081145 1.805072 0.000000 4 C 1.333274 2.127110 2.129546 0.000000 5 H 2.121241 2.498393 3.101695 1.093690 0.000000 6 C 2.477073 3.472630 2.770405 1.470689 2.165241 7 C 3.090792 4.138884 2.992819 2.477125 3.296135 8 H 3.296051 4.210113 3.662922 2.165210 2.494761 9 H 4.138960 5.200001 3.959654 3.472723 4.210215 10 H 2.992938 3.959615 2.706972 2.770422 3.662847 6 7 8 9 10 6 C 0.000000 7 C 1.333389 0.000000 8 H 1.093670 2.121382 0.000000 9 H 2.127266 1.080047 2.498657 0.000000 10 H 2.129656 1.081167 3.101818 1.805070 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 1.541744 -0.474426 -0.105979 2 1 0 2.597029 -0.456333 0.123188 3 1 0 1.223031 -1.392599 -0.579535 4 6 0 0.717725 0.539382 0.160115 5 1 0 1.075477 1.458821 0.632134 6 6 0 -0.717676 0.539469 -0.160118 7 6 0 -1.541779 -0.474448 0.105878 8 1 0 -1.075333 1.459029 -0.631928 9 1 0 -2.597141 -0.456269 -0.122990 10 1 0 -1.223138 -1.392507 0.579755 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6094358 5.5689081 4.6216771 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 70.6038897449 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 0.001526 -0.000008 Ang= 0.17 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) = 0.464555707147E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 -0.000022478 0.000058361 0.000076702 2 1 -0.000020268 0.000021193 -0.000046514 3 1 -0.000031427 -0.000026985 -0.000045604 4 6 -0.000109416 0.000195604 0.000119348 5 1 0.000022440 -0.000008160 -0.000012851 6 6 0.000079224 -0.000318082 -0.000162231 7 6 0.000109991 0.000092625 -0.000093993 8 1 0.000000860 0.000010634 0.000021068 9 1 0.000004132 -0.000011403 0.000066668 10 1 -0.000033058 -0.000013786 0.000077407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318082 RMS 0.000092652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279969 RMS 0.000075800 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -6.21D-06 DEPred=-7.11D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.3900D+00 6.3804D-01 Trust test= 8.73D-01 RLast= 2.13D-01 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.02647 0.02684 0.02899 0.03032 Eigenvalues --- 0.03092 0.03658 0.10283 0.11958 0.16001 Eigenvalues --- 0.16016 0.16051 0.16249 0.21008 0.22031 Eigenvalues --- 0.32797 0.33824 0.33875 0.33875 0.34015 Eigenvalues --- 0.34645 0.53867 0.69148 0.79325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.71216843D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66652 0.35714 -0.01740 -0.06853 0.06227 Iteration 1 RMS(Cart)= 0.02213275 RMS(Int)= 0.00020359 Iteration 2 RMS(Cart)= 0.00030264 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04097 0.00003 0.00002 0.00007 0.00010 2.04107 R2 2.04307 0.00002 -0.00010 0.00006 -0.00004 2.04303 R3 2.51952 0.00007 0.00027 0.00014 0.00041 2.51993 R4 2.06678 0.00001 0.00015 0.00001 0.00016 2.06694 R5 2.77920 0.00028 -0.00045 0.00047 0.00002 2.77922 R6 2.51974 -0.00010 0.00024 -0.00016 0.00008 2.51982 R7 2.06674 0.00001 0.00012 0.00002 0.00014 2.06688 R8 2.04099 0.00002 0.00000 0.00004 0.00004 2.04103 R9 2.04311 0.00000 -0.00011 0.00001 -0.00010 2.04301 A1 1.97709 0.00000 -0.00018 0.00007 -0.00011 1.97698 A2 2.15172 -0.00002 -0.00029 -0.00012 -0.00042 2.15130 A3 2.15435 0.00002 0.00048 0.00006 0.00054 2.15489 A4 2.12141 -0.00004 -0.00129 -0.00005 -0.00134 2.12007 A5 2.16494 0.00014 0.00148 0.00041 0.00189 2.16684 A6 1.99674 -0.00009 -0.00018 -0.00036 -0.00054 1.99620 A7 2.16487 0.00014 0.00146 0.00046 0.00191 2.16678 A8 1.99672 -0.00008 0.00002 -0.00034 -0.00032 1.99639 A9 2.12151 -0.00006 -0.00146 -0.00011 -0.00157 2.11993 A10 2.15179 -0.00003 -0.00030 -0.00019 -0.00049 2.15130 A11 2.15433 0.00002 0.00047 0.00006 0.00052 2.15485 A12 1.97703 0.00002 -0.00016 0.00014 -0.00002 1.97702 D1 0.00105 0.00002 0.00025 0.00052 0.00077 0.00181 D2 3.12739 0.00005 0.00109 0.00067 0.00176 3.12915 D3 -3.13137 -0.00007 -0.00056 -0.00038 -0.00095 -3.13232 D4 -0.00503 -0.00003 0.00028 -0.00023 0.00005 -0.00498 D5 0.81741 -0.00007 -0.04290 0.00131 -0.04159 0.77582 D6 -2.33852 -0.00003 -0.04204 0.00150 -0.04054 -2.37906 D7 -2.33846 -0.00004 -0.04212 0.00145 -0.04067 -2.37913 D8 0.78880 0.00000 -0.04126 0.00164 -0.03962 0.74918 D9 3.12709 0.00007 0.00148 0.00077 0.00225 3.12934 D10 -0.00447 -0.00005 0.00021 -0.00068 -0.00047 -0.00494 D11 0.00082 0.00003 0.00055 0.00057 0.00112 0.00193 D12 -3.13074 -0.00009 -0.00072 -0.00088 -0.00160 -3.13235 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.057506 0.001800 NO RMS Displacement 0.022112 0.001200 NO Predicted change in Energy=-3.244425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210320 -0.238369 0.302498 2 1 0 -4.786382 0.671692 0.221724 3 1 0 -4.774611 -1.066517 0.708178 4 6 0 -2.928820 -0.326935 -0.055421 5 1 0 -2.386602 0.534953 -0.454785 6 6 0 -2.122066 -1.551174 0.060096 7 6 0 -2.546663 -2.763808 -0.296657 8 1 0 -1.115797 -1.392952 0.458430 9 1 0 -1.937735 -3.652181 -0.215767 10 1 0 -3.530650 -2.955748 -0.701296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080085 0.000000 3 H 1.081124 1.805034 0.000000 4 C 1.333488 2.127111 2.130025 0.000000 5 H 2.120720 2.497060 3.101577 1.093776 0.000000 6 C 2.478512 3.473592 2.773247 1.470700 2.164950 7 C 3.082950 4.133730 2.975608 2.478425 3.306426 8 H 3.306576 4.218054 3.681827 2.165060 2.483088 9 H 4.133685 5.196352 3.948062 3.473502 4.217903 10 H 2.975517 3.948057 2.665192 2.773087 3.681659 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 1.093746 2.120561 0.000000 9 H 2.127042 1.080066 2.496845 0.000000 10 H 2.129943 1.081113 3.101420 1.805031 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 1.538122 -0.478026 -0.102061 2 1 0 2.595594 -0.458263 0.116908 3 1 0 1.212524 -1.405117 -0.552969 4 6 0 0.719477 0.543520 0.151819 5 1 0 1.085872 1.470742 0.601664 6 6 0 -0.719538 0.543501 -0.151816 7 6 0 -1.538062 -0.478063 0.102078 8 1 0 -1.086134 1.470582 -0.601714 9 1 0 -2.595490 -0.458448 -0.117024 10 1 0 -1.212357 -1.405087 0.553017 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5066432 5.5967705 4.6174077 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 70.6119465837 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000592 -0.000025 Ang= 0.07 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) = 0.464522790754E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055138 -0.000014596 -0.000038053 2 1 0.000001206 0.000018478 0.000003840 3 1 0.000007692 -0.000004613 0.000012933 4 6 -0.000075295 0.000047980 0.000004599 5 1 -0.000004199 0.000002877 0.000007351 6 6 0.000014122 -0.000039221 0.000015596 7 6 -0.000026003 -0.000012674 0.000024444 8 1 0.000012696 0.000019543 -0.000000381 9 1 0.000023533 -0.000018618 -0.000010809 10 1 -0.000008889 0.000000844 -0.000019519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075295 RMS 0.000025044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067300 RMS 0.000019174 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -3.29D-06 DEPred=-3.24D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 1.3900D+00 2.4416D-01 Trust test= 1.01D+00 RLast= 8.14D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.02651 0.02684 0.02908 0.03032 Eigenvalues --- 0.03106 0.03898 0.10294 0.11665 0.15987 Eigenvalues --- 0.16004 0.16041 0.16251 0.20695 0.22037 Eigenvalues --- 0.32785 0.33822 0.33873 0.33875 0.34019 Eigenvalues --- 0.34652 0.52547 0.69895 0.79142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.13888883D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92732 0.12617 -0.05566 -0.04990 0.05208 Iteration 1 RMS(Cart)= 0.00091441 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04107 0.00001 0.00000 0.00005 0.00004 2.04111 R2 2.04303 0.00000 0.00000 0.00002 0.00002 2.04305 R3 2.51993 -0.00007 -0.00009 -0.00001 -0.00011 2.51982 R4 2.06694 0.00000 -0.00004 0.00003 -0.00001 2.06693 R5 2.77922 0.00005 0.00016 -0.00002 0.00015 2.77937 R6 2.51982 0.00003 0.00002 -0.00001 0.00001 2.51983 R7 2.06688 0.00001 -0.00003 0.00006 0.00003 2.06691 R8 2.04103 0.00003 0.00000 0.00007 0.00007 2.04110 R9 2.04301 0.00002 0.00001 0.00003 0.00004 2.04305 A1 1.97698 0.00001 0.00001 0.00006 0.00007 1.97705 A2 2.15130 -0.00001 0.00001 -0.00004 -0.00004 2.15126 A3 2.15489 -0.00001 -0.00002 -0.00002 -0.00004 2.15485 A4 2.12007 -0.00001 0.00014 -0.00012 0.00002 2.12010 A5 2.16684 0.00000 -0.00004 0.00005 0.00000 2.16684 A6 1.99620 0.00000 -0.00010 0.00007 -0.00003 1.99617 A7 2.16678 0.00001 -0.00002 0.00007 0.00005 2.16683 A8 1.99639 -0.00002 -0.00003 -0.00014 -0.00017 1.99622 A9 2.11993 0.00001 0.00005 0.00006 0.00012 2.12005 A10 2.15130 0.00000 0.00001 -0.00004 -0.00003 2.15126 A11 2.15485 0.00000 -0.00001 0.00000 -0.00001 2.15484 A12 1.97702 0.00000 0.00000 0.00004 0.00004 1.97705 D1 0.00181 0.00000 -0.00001 -0.00005 -0.00006 0.00175 D2 3.12915 -0.00001 -0.00021 0.00003 -0.00018 3.12896 D3 -3.13232 0.00001 0.00034 -0.00007 0.00027 -3.13205 D4 -0.00498 0.00001 0.00014 0.00000 0.00014 -0.00484 D5 0.77582 0.00001 0.00171 -0.00007 0.00165 0.77746 D6 -2.37906 0.00000 0.00151 -0.00007 0.00143 -2.37763 D7 -2.37913 0.00000 0.00153 0.00000 0.00153 -2.37759 D8 0.74918 -0.00001 0.00133 -0.00001 0.00132 0.75050 D9 3.12934 -0.00002 -0.00028 -0.00014 -0.00043 3.12892 D10 -0.00494 0.00001 0.00008 0.00004 0.00012 -0.00482 D11 0.00193 -0.00001 -0.00006 -0.00013 -0.00020 0.00174 D12 -3.13235 0.00002 0.00030 0.00005 0.00035 -3.13200 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002415 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-3.194122D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210332 -0.238111 0.302769 2 1 0 -4.786282 0.672024 0.221714 3 1 0 -4.774450 -1.065896 0.709456 4 6 0 -2.929063 -0.327064 -0.055662 5 1 0 -2.386898 0.534482 -0.455824 6 6 0 -2.122321 -1.551353 0.060407 7 6 0 -2.546488 -2.763984 -0.296893 8 1 0 -1.116364 -1.392934 0.459499 9 1 0 -1.937374 -3.652267 -0.215905 10 1 0 -3.530072 -2.955937 -0.702561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080109 0.000000 3 H 1.081134 1.805103 0.000000 4 C 1.333431 2.127059 2.129961 0.000000 5 H 2.120679 2.497002 3.101531 1.093771 0.000000 6 C 2.478534 3.473631 2.773215 1.470777 2.164995 7 C 3.083505 4.134220 2.976584 2.478534 3.306147 8 H 3.306179 4.217688 3.681171 2.165028 2.483346 9 H 4.134225 5.196853 3.949001 3.473629 4.217642 10 H 2.976579 3.948981 2.667307 2.773205 3.681135 6 7 8 9 10 6 C 0.000000 7 C 1.333437 0.000000 8 H 1.093764 2.120651 0.000000 9 H 2.127062 1.080105 2.496960 0.000000 10 H 2.129963 1.081134 3.101507 1.805103 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 1.538366 -0.477881 -0.102172 2 1 0 2.595785 -0.458026 0.117158 3 1 0 1.213106 -1.404607 -0.554096 4 6 0 0.719477 0.543285 0.152147 5 1 0 1.085513 1.470252 0.602796 6 6 0 -0.719476 0.543286 -0.152154 7 6 0 -1.538360 -0.477892 0.102168 8 1 0 -1.085573 1.470237 -0.602771 9 1 0 -2.595784 -0.458031 -0.117118 10 1 0 -1.213088 -1.404608 0.554103 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5132478 5.5948599 4.6170979 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 70.6105841898 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000029 0.000013 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) = 0.464522455123E-01 A.U. after 8 cycles NFock= 7 Conv=0.79D-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 0.000000117 -0.000005115 -0.000000684 2 1 -0.000001563 0.000005330 -0.000000078 3 1 0.000001166 -0.000002362 0.000001493 4 6 0.000002333 0.000001281 -0.000001776 5 1 0.000000832 0.000000027 0.000000224 6 6 -0.000002415 -0.000011939 -0.000001369 7 6 -0.000004326 0.000010218 -0.000002443 8 1 0.000001566 0.000006274 0.000002549 9 1 0.000004525 -0.000004989 0.000001722 10 1 -0.000002237 0.000001275 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011939 RMS 0.000003917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008199 RMS 0.000002915 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 7 8 9 10 11 12 13 DE= -3.36D-08 DEPred=-3.19D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.07D-03 DXMaxT set to 8.27D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.02640 0.02684 0.02906 0.03039 Eigenvalues --- 0.03138 0.04711 0.10307 0.11346 0.14966 Eigenvalues --- 0.16002 0.16035 0.16102 0.20371 0.22036 Eigenvalues --- 0.32350 0.32969 0.33824 0.33875 0.33921 Eigenvalues --- 0.34047 0.48300 0.74376 0.78784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.82105810D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98818 0.00693 0.00759 -0.00455 0.00185 Iteration 1 RMS(Cart)= 0.00029475 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00001 0.00000 0.00001 0.00002 2.04113 R2 2.04305 0.00000 0.00000 0.00000 0.00001 2.04305 R3 2.51982 0.00000 0.00000 0.00000 -0.00001 2.51981 R4 2.06693 0.00000 -0.00001 0.00001 0.00000 2.06693 R5 2.77937 0.00000 0.00001 0.00000 0.00001 2.77938 R6 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R7 2.06691 0.00000 -0.00001 0.00002 0.00001 2.06692 R8 2.04110 0.00001 0.00000 0.00002 0.00002 2.04112 R9 2.04305 0.00000 0.00001 0.00000 0.00001 2.04305 A1 1.97705 0.00000 -0.00001 0.00002 0.00001 1.97706 A2 2.15126 0.00000 0.00001 -0.00001 0.00000 2.15127 A3 2.15485 0.00000 0.00000 -0.00002 -0.00002 2.15483 A4 2.12010 0.00000 0.00002 0.00002 0.00003 2.12013 A5 2.16684 0.00000 -0.00003 -0.00001 -0.00004 2.16680 A6 1.99617 0.00000 0.00001 0.00000 0.00000 1.99617 A7 2.16683 0.00000 -0.00003 -0.00001 -0.00004 2.16680 A8 1.99622 0.00000 0.00000 -0.00004 -0.00003 1.99619 A9 2.12005 0.00001 0.00003 0.00004 0.00007 2.12012 A10 2.15126 0.00000 0.00001 -0.00001 0.00000 2.15127 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97705 0.00000 -0.00001 0.00002 0.00001 1.97706 D1 0.00175 0.00000 0.00001 -0.00002 -0.00002 0.00173 D2 3.12896 0.00000 -0.00001 -0.00004 -0.00004 3.12892 D3 -3.13205 0.00000 0.00001 0.00002 0.00004 -3.13201 D4 -0.00484 0.00000 0.00000 0.00001 0.00001 -0.00482 D5 0.77746 0.00000 0.00053 0.00003 0.00056 0.77802 D6 -2.37763 0.00000 0.00051 0.00006 0.00057 -2.37706 D7 -2.37759 0.00000 0.00051 0.00002 0.00053 -2.37706 D8 0.75050 0.00000 0.00050 0.00005 0.00055 0.75105 D9 3.12892 0.00000 -0.00002 0.00004 0.00002 3.12894 D10 -0.00482 0.00000 0.00000 -0.00003 -0.00003 -0.00485 D11 0.00174 0.00000 0.00000 0.00001 0.00001 0.00175 D12 -3.13200 0.00000 0.00002 -0.00006 -0.00004 -3.13204 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.281792D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2583 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4638 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4726 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1508 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.372 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1503 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.3752 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4699 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2584 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4634 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2768 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1003 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2765 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4532 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.2771 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5453 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -136.228 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.2261 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 43.0006 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 179.2737 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2761 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0996 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210332 -0.238111 0.302769 2 1 0 -4.786282 0.672024 0.221714 3 1 0 -4.774450 -1.065896 0.709456 4 6 0 -2.929063 -0.327064 -0.055662 5 1 0 -2.386898 0.534482 -0.455824 6 6 0 -2.122321 -1.551353 0.060407 7 6 0 -2.546488 -2.763984 -0.296893 8 1 0 -1.116364 -1.392934 0.459499 9 1 0 -1.937374 -3.652267 -0.215905 10 1 0 -3.530072 -2.955937 -0.702561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080109 0.000000 3 H 1.081134 1.805103 0.000000 4 C 1.333431 2.127059 2.129961 0.000000 5 H 2.120679 2.497002 3.101531 1.093771 0.000000 6 C 2.478534 3.473631 2.773215 1.470777 2.164995 7 C 3.083505 4.134220 2.976584 2.478534 3.306147 8 H 3.306179 4.217688 3.681171 2.165028 2.483346 9 H 4.134225 5.196853 3.949001 3.473629 4.217642 10 H 2.976579 3.948981 2.667307 2.773205 3.681135 6 7 8 9 10 6 C 0.000000 7 C 1.333437 0.000000 8 H 1.093764 2.120651 0.000000 9 H 2.127062 1.080105 2.496960 0.000000 10 H 2.129963 1.081134 3.101507 1.805103 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 1.538366 -0.477881 -0.102172 2 1 0 2.595785 -0.458026 0.117158 3 1 0 1.213106 -1.404607 -0.554096 4 6 0 0.719477 0.543285 0.152147 5 1 0 1.085513 1.470252 0.602796 6 6 0 -0.719476 0.543286 -0.152154 7 6 0 -1.538360 -0.477892 0.102168 8 1 0 -1.085573 1.470237 -0.602771 9 1 0 -2.595784 -0.458031 -0.117118 10 1 0 -1.213088 -1.404608 0.554103 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5132478 5.5948599 4.6170979 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01942 0.06361 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80283 -0.68312 -0.61424 1 1 C 1S 0.36782 0.47758 0.37311 0.22776 -0.04132 2 1PX -0.11685 -0.02856 0.10601 0.12953 -0.34817 3 1PY 0.10338 0.09707 -0.13106 -0.29628 -0.14091 4 1PZ 0.02202 0.02763 -0.01881 -0.11756 -0.09457 5 2 H 1S 0.12216 0.21094 0.22885 0.17468 -0.25330 6 3 H 1S 0.14537 0.17415 0.22756 0.26517 0.14754 7 4 C 1S 0.50839 0.32406 -0.28405 -0.30964 0.00227 8 1PX -0.05420 0.22630 0.23243 -0.14599 -0.29118 9 1PY -0.08925 -0.10314 -0.23133 -0.13395 -0.30509 10 1PZ -0.03968 -0.01369 -0.01213 -0.12945 -0.11782 11 5 H 1S 0.18136 0.13800 -0.19874 -0.27752 -0.26569 12 6 C 1S 0.50839 -0.32406 -0.28405 0.30964 0.00229 13 1PX 0.05420 0.22630 -0.23243 -0.14601 0.29118 14 1PY -0.08925 0.10313 -0.23133 0.13395 -0.30509 15 1PZ 0.03968 -0.01369 0.01212 -0.12945 0.11781 16 7 C 1S 0.36782 -0.47758 0.37311 -0.22777 -0.04132 17 1PX 0.11685 -0.02855 -0.10601 0.12952 0.34818 18 1PY 0.10338 -0.09707 -0.13106 0.29628 -0.14090 19 1PZ -0.02202 0.02763 0.01882 -0.11757 0.09456 20 8 H 1S 0.18136 -0.13801 -0.19873 0.27753 -0.26568 21 9 H 1S 0.12216 -0.21094 0.22886 -0.17467 -0.25331 22 10 H 1S 0.14537 -0.17415 0.22756 -0.26518 0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 1 1 C 1S -0.01895 -0.01257 -0.01539 -0.00804 0.04583 2 1PX -0.15643 0.44846 -0.19212 0.31089 -0.14280 3 1PY 0.40278 -0.07126 -0.38445 0.11578 -0.06693 4 1PZ 0.16554 0.15124 -0.08590 0.12726 0.42742 5 2 H 1S -0.09525 0.32548 -0.17132 0.27260 -0.01833 6 3 H 1S -0.27100 -0.09261 0.31050 -0.21707 -0.04656 7 4 C 1S 0.00866 -0.05359 0.08176 0.05076 -0.02544 8 1PX 0.31055 -0.04392 -0.06030 -0.40072 -0.08551 9 1PY -0.30632 0.24135 0.20679 -0.14847 -0.32672 10 1PZ -0.00021 0.24770 0.25009 -0.11111 0.38985 11 5 H 1S -0.11290 0.17835 0.25740 -0.23392 -0.14545 12 6 C 1S 0.00864 0.05359 -0.08176 0.05077 0.02544 13 1PX -0.31053 -0.04401 -0.06030 0.40073 -0.08547 14 1PY -0.30625 -0.24144 -0.20682 -0.14848 0.32670 15 1PZ 0.00013 0.24769 0.25009 0.11106 0.38986 16 7 C 1S -0.01895 0.01256 0.01539 -0.00804 -0.04585 17 1PX 0.15630 0.44850 -0.19213 -0.31088 -0.14281 18 1PY 0.40274 0.07138 0.38447 0.11576 0.06693 19 1PZ -0.16558 0.15117 -0.08592 -0.12727 0.42741 20 8 H 1S -0.11283 -0.17838 -0.25742 -0.23392 0.14544 21 9 H 1S -0.09516 -0.32550 0.17133 0.27259 0.01835 22 10 H 1S -0.27101 0.09253 -0.31052 -0.21706 0.04655 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01942 0.06361 0.15998 0.19574 1 1 C 1S 0.02269 -0.02397 -0.03301 0.00371 -0.08194 2 1PX 0.07053 -0.07667 0.10630 0.13602 0.01767 3 1PY 0.23464 -0.23109 0.13200 0.00095 -0.29748 4 1PZ -0.49382 0.48064 -0.40997 0.03067 -0.09034 5 2 H 1S -0.01037 0.00733 0.01032 -0.21663 0.08775 6 3 H 1S -0.00857 -0.00157 -0.00259 0.09532 -0.25136 7 4 C 1S -0.00547 0.00902 0.00688 -0.27191 -0.03600 8 1PX 0.07219 0.08602 -0.09140 0.57614 0.04523 9 1PY 0.11058 0.16860 -0.21606 0.02105 -0.35067 10 1PZ -0.41746 -0.41347 0.49327 0.12129 -0.20116 11 5 H 1S -0.06051 0.04694 0.06008 -0.05918 0.39830 12 6 C 1S -0.00547 -0.00901 0.00689 0.27193 -0.03595 13 1PX -0.07219 0.08602 0.09140 0.57614 -0.04519 14 1PY 0.11057 -0.16860 -0.21605 -0.02102 -0.35069 15 1PZ 0.41748 -0.41348 -0.49326 0.12126 0.20116 16 7 C 1S 0.02268 0.02396 -0.03302 -0.00371 -0.08197 17 1PX -0.07052 -0.07666 -0.10629 0.13602 -0.01767 18 1PY 0.23465 0.23109 0.13199 -0.00094 -0.29751 19 1PZ 0.49383 0.48065 0.40996 0.03066 0.09035 20 8 H 1S -0.06051 -0.04694 0.06007 0.05914 0.39829 21 9 H 1S -0.01037 -0.00733 0.01033 0.21662 0.08777 22 10 H 1S -0.00857 0.00158 -0.00258 -0.09531 -0.25138 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 0.07953 0.19043 0.09234 -0.17801 0.40722 2 1PX -0.07993 -0.22665 -0.44251 -0.37082 0.11870 3 1PY -0.18249 0.36097 0.12670 -0.07883 0.09153 4 1PZ -0.10772 0.11588 -0.04470 -0.10395 0.05619 5 2 H 1S 0.04518 0.02364 0.34981 0.46025 -0.39212 6 3 H 1S -0.30251 0.13358 -0.13418 -0.08323 -0.15172 7 4 C 1S -0.24526 -0.39081 -0.26636 -0.04245 -0.23178 8 1PX 0.04797 -0.15178 -0.17598 0.22274 -0.20458 9 1PY -0.29870 0.22527 0.14662 0.12029 0.03948 10 1PZ -0.07861 0.03271 0.04453 0.08820 -0.00841 11 5 H 1S 0.43705 0.15046 0.10871 -0.14976 0.18303 12 6 C 1S 0.24517 0.39083 -0.26639 0.04316 -0.23167 13 1PX 0.04803 -0.15179 0.17597 0.22213 0.20523 14 1PY 0.29874 -0.22527 0.14654 -0.12038 0.03913 15 1PZ -0.07862 0.03270 -0.04451 0.08815 0.00866 16 7 C 1S -0.07948 -0.19044 0.09236 0.17686 0.40776 17 1PX -0.07983 -0.22668 0.44252 -0.37046 -0.11977 18 1PY 0.18253 -0.36096 0.12662 0.07850 0.09173 19 1PZ -0.10772 0.11587 0.04473 -0.10374 -0.05647 20 8 H 1S -0.43701 -0.15049 0.10881 0.14918 0.18348 21 9 H 1S -0.04512 -0.02367 0.34982 -0.45911 -0.39347 22 10 H 1S 0.30247 -0.13354 -0.13429 0.08359 -0.15153 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.20119 -0.37802 2 1PX 0.07843 0.06675 3 1PY 0.30206 0.14907 4 1PZ 0.14608 0.06866 5 2 H 1S 0.02428 0.16874 6 3 H 1S 0.42483 0.40845 7 4 C 1S -0.17937 -0.01339 8 1PX -0.11254 0.02093 9 1PY -0.15707 -0.28339 10 1PZ -0.10929 -0.08048 11 5 H 1S 0.27971 0.20741 12 6 C 1S -0.17937 0.01342 13 1PX 0.11260 0.02090 14 1PY -0.15710 0.28338 15 1PZ 0.10930 -0.08047 16 7 C 1S -0.20115 0.37799 17 1PX -0.07850 0.06674 18 1PY 0.30208 -0.14908 19 1PZ -0.14610 0.06867 20 8 H 1S 0.27975 -0.20742 21 9 H 1S 0.02420 -0.16873 22 10 H 1S 0.42484 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05133 0.04588 1.06594 4 1PZ -0.00988 0.02895 0.02952 1.04953 5 2 H 1S 0.55679 0.79039 0.04342 0.17557 0.85116 6 3 H 1S 0.55356 -0.27018 -0.68638 -0.34046 -0.00047 7 4 C 1S 0.32541 -0.32347 0.38966 0.09254 -0.01424 8 1PX 0.30036 -0.11398 0.39570 -0.05572 0.00119 9 1PY -0.39596 0.40489 -0.19140 -0.40196 0.00991 10 1PZ -0.09588 -0.05719 -0.39936 0.79985 0.00282 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 -0.02233 12 6 C 1S -0.00453 0.01840 0.00051 0.01513 0.05262 13 1PX -0.01082 0.02879 -0.00664 -0.00265 0.07809 14 1PY 0.00786 0.00177 -0.01068 0.03008 -0.00601 15 1PZ -0.00458 0.02114 -0.01218 -0.01010 0.01768 16 7 C 1S -0.01061 0.01277 0.01817 -0.03162 0.00387 17 1PX -0.01277 0.00767 -0.00471 0.00012 0.00206 18 1PY 0.01818 0.00472 0.04762 -0.09508 -0.00700 19 1PZ 0.03162 0.00012 0.09508 -0.13947 -0.00999 20 8 H 1S 0.03271 -0.04103 0.00365 0.07031 -0.01135 21 9 H 1S 0.00387 -0.00206 -0.00700 0.00999 0.00860 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00429 1.10586 8 1PX -0.01144 0.01170 0.97876 9 1PY 0.01451 0.05838 0.02668 1.03799 10 1PZ 0.00338 0.02510 0.00893 0.03113 0.99011 11 5 H 1S 0.08890 0.56274 0.27295 0.68040 0.32736 12 6 C 1S -0.01915 0.26148 -0.46087 -0.02299 -0.10652 13 1PX -0.02848 0.46087 -0.63714 -0.02242 -0.18293 14 1PY 0.00013 -0.02299 0.02241 0.09255 0.01956 15 1PZ -0.00392 0.10651 -0.18292 -0.01956 0.18121 16 7 C 1S 0.00229 -0.00453 0.01082 0.00786 0.00458 17 1PX 0.00958 -0.01840 0.02879 -0.00177 0.02114 18 1PY -0.00111 0.00051 0.00664 -0.01068 0.01218 19 1PZ -0.00728 -0.01513 -0.00265 -0.03008 -0.01010 20 8 H 1S 0.00638 -0.02064 0.02968 0.01340 -0.01622 21 9 H 1S -0.00279 0.05261 -0.07809 -0.00601 -0.01768 22 10 H 1S 0.01504 -0.01915 0.02847 0.00013 0.00392 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02064 1.10586 13 1PX -0.02968 -0.01170 0.97876 14 1PY 0.01340 0.05838 -0.02668 1.03799 15 1PZ 0.01622 -0.02510 0.00893 -0.03113 0.99011 16 7 C 1S 0.03271 0.32541 -0.30035 -0.39597 0.09587 17 1PX 0.04103 0.32346 -0.11398 -0.40489 -0.05717 18 1PY 0.00364 0.38966 -0.39569 -0.19141 0.39936 19 1PZ -0.07031 -0.09255 -0.05571 0.40196 0.79986 20 8 H 1S -0.00241 0.56274 -0.27298 0.68040 -0.32734 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00992 -0.00282 22 10 H 1S 0.00638 0.00429 0.01144 0.01452 -0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09645 18 1PY -0.05133 -0.04588 1.06594 19 1PZ 0.00988 0.02895 -0.02952 1.04952 20 8 H 1S -0.00798 -0.00465 -0.02166 0.01317 0.85878 21 9 H 1S 0.55680 -0.79039 0.04342 -0.17554 -0.02232 22 10 H 1S 0.55356 0.27019 -0.68638 0.34046 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 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 0.85116 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.84622 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03799 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03799 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.11920 17 1PX 0.00000 1.09645 18 1PY 0.00000 0.00000 1.06594 19 1PZ 0.00000 0.00000 0.00000 1.04952 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 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 0.85116 22 10 H 1S 0.00000 0.84622 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 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03799 10 1PZ 0.99011 11 5 H 1S 0.85878 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03799 15 1PZ 0.99011 16 7 C 1S 1.11920 17 1PX 1.09645 18 1PY 1.06594 19 1PZ 1.04952 20 8 H 1S 0.85878 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331119 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851164 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846223 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858777 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331120 0.000000 0.000000 0.000000 8 H 0.000000 0.858778 0.000000 0.000000 9 H 0.000000 0.000000 0.851165 0.000000 10 H 0.000000 0.000000 0.000000 0.846224 Mulliken charges: 1 1 C -0.331119 2 H 0.148836 3 H 0.153777 4 C -0.112713 5 H 0.141223 6 C -0.112717 7 C -0.331120 8 H 0.141222 9 H 0.148835 10 H 0.153776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028506 4 C 0.028510 6 C 0.028506 7 C -0.028509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0001 Tot= 0.1427 N-N= 7.061058418976D+01 E-N=-1.143415818604D+02 KE=-1.311231828388D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034305 -1.013616 2 O -0.942010 -0.919939 3 O -0.802829 -0.789249 4 O -0.683115 -0.673570 5 O -0.614235 -0.577719 6 O -0.544823 -0.475389 7 O -0.536696 -0.498291 8 O -0.471833 -0.460841 9 O -0.434993 -0.423356 10 O -0.413352 -0.383769 11 O -0.358990 -0.340421 12 V 0.019425 -0.241459 13 V 0.063608 -0.213460 14 V 0.159983 -0.164500 15 V 0.195737 -0.190141 16 V 0.210842 -0.215678 17 V 0.214465 -0.145229 18 V 0.217529 -0.160820 19 V 0.232872 -0.178390 20 V 0.233340 -0.205574 21 V 0.235895 -0.192282 22 V 0.242627 -0.195012 Total kinetic energy from orbitals=-1.311231828388D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|JR3915|23-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-4.2103320614,-0.2381113148, 0.3027692332|H,-4.7862822058,0.6720239817,0.2217141335|H,-4.7744498092 ,-1.0658957849,0.7094558798|C,-2.9290625686,-0.3270642293,-0.055662197 8|H,-2.3868977743,0.5344824154,-0.4558241114|C,-2.1223211575,-1.551352 723,0.0604070048|C,-2.5464882728,-2.7639835333,-0.29689321|H,-1.116364 2108,-1.3929344487,0.4594989108|H,-1.9373743253,-3.6522669955,-0.21590 49461|H,-3.5300723044,-2.9559371775,-0.7025612168||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0464522|RMSD=7.901e-009|RMSF=3.917e-006|Dipole=0. 0468665,0.030876,-0.000062|PG=C01 [X(C4H6)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:23:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.2103320614,-0.2381113148,0.3027692332 H,0,-4.7862822058,0.6720239817,0.2217141335 H,0,-4.7744498092,-1.0658957849,0.7094558798 C,0,-2.9290625686,-0.3270642293,-0.0556621978 H,0,-2.3868977743,0.5344824154,-0.4558241114 C,0,-2.1223211575,-1.551352723,0.0604070048 C,0,-2.5464882728,-2.7639835333,-0.29689321 H,0,-1.1163642108,-1.3929344487,0.4594989108 H,0,-1.9373743253,-3.6522669955,-0.2159049461 H,0,-3.5300723044,-2.9559371775,-0.7025612168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2766 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2583 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4638 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4726 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1508 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.372 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.1503 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 114.3752 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4699 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.2584 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4634 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.2768 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.1003 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.2765 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.4532 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.2771 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 44.5453 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -136.228 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -136.2261 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 43.0006 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,9) 179.2737 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) -0.2761 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0996 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.4503 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210332 -0.238111 0.302769 2 1 0 -4.786282 0.672024 0.221714 3 1 0 -4.774450 -1.065896 0.709456 4 6 0 -2.929063 -0.327064 -0.055662 5 1 0 -2.386898 0.534482 -0.455824 6 6 0 -2.122321 -1.551353 0.060407 7 6 0 -2.546488 -2.763984 -0.296893 8 1 0 -1.116364 -1.392934 0.459499 9 1 0 -1.937374 -3.652267 -0.215905 10 1 0 -3.530072 -2.955937 -0.702561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080109 0.000000 3 H 1.081134 1.805103 0.000000 4 C 1.333431 2.127059 2.129961 0.000000 5 H 2.120679 2.497002 3.101531 1.093771 0.000000 6 C 2.478534 3.473631 2.773215 1.470777 2.164995 7 C 3.083505 4.134220 2.976584 2.478534 3.306147 8 H 3.306179 4.217688 3.681171 2.165028 2.483346 9 H 4.134225 5.196853 3.949001 3.473629 4.217642 10 H 2.976579 3.948981 2.667307 2.773205 3.681135 6 7 8 9 10 6 C 0.000000 7 C 1.333437 0.000000 8 H 1.093764 2.120651 0.000000 9 H 2.127062 1.080105 2.496960 0.000000 10 H 2.129963 1.081134 3.101507 1.805103 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 1.538366 -0.477881 -0.102172 2 1 0 2.595785 -0.458026 0.117158 3 1 0 1.213106 -1.404607 -0.554096 4 6 0 0.719477 0.543285 0.152147 5 1 0 1.085513 1.470252 0.602796 6 6 0 -0.719476 0.543286 -0.152154 7 6 0 -1.538360 -0.477892 0.102168 8 1 0 -1.085573 1.470237 -0.602771 9 1 0 -2.595784 -0.458031 -0.117118 10 1 0 -1.213088 -1.404608 0.554103 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5132478 5.5948599 4.6170979 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907090813267 -0.903064289880 -0.193077905974 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 4.905322829064 -0.865544574002 0.221397014821 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 2.292439027126 -2.654322833787 -1.047089510131 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 1.359614933623 1.026659722854 0.287515358462 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 2.051322809659 2.778372807176 1.139120194899 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 -1.359613085397 1.026660933711 -0.287529657929 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 C7 Shell 7 SP 6 bf 16 - 19 -2.907079893623 -0.903085097621 0.193069206061 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 H8 Shell 8 S 6 bf 20 - 20 -2.051435757356 2.778344403317 -1.139071201267 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 H9 Shell 9 S 6 bf 21 - 21 -4.905321656840 -0.865552871352 -0.221321623166 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 -2.292403858880 -2.654324545737 1.047103121123 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 70.6105841898 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\jr3915\Desktop\TS lab\Exercise 1\butadiene_pf6_optimisation.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) = 0.464522455124E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-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=8.88D-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=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01942 0.06361 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80283 -0.68312 -0.61424 1 1 C 1S 0.36782 0.47758 0.37311 0.22776 -0.04132 2 1PX -0.11685 -0.02856 0.10601 0.12953 -0.34817 3 1PY 0.10338 0.09707 -0.13106 -0.29628 -0.14091 4 1PZ 0.02202 0.02763 -0.01881 -0.11756 -0.09457 5 2 H 1S 0.12216 0.21094 0.22885 0.17468 -0.25330 6 3 H 1S 0.14537 0.17415 0.22756 0.26517 0.14754 7 4 C 1S 0.50839 0.32406 -0.28405 -0.30964 0.00227 8 1PX -0.05420 0.22630 0.23243 -0.14599 -0.29118 9 1PY -0.08925 -0.10314 -0.23133 -0.13395 -0.30509 10 1PZ -0.03968 -0.01369 -0.01213 -0.12945 -0.11782 11 5 H 1S 0.18136 0.13800 -0.19874 -0.27752 -0.26569 12 6 C 1S 0.50839 -0.32406 -0.28405 0.30964 0.00229 13 1PX 0.05420 0.22630 -0.23243 -0.14601 0.29118 14 1PY -0.08925 0.10313 -0.23133 0.13395 -0.30509 15 1PZ 0.03968 -0.01369 0.01212 -0.12945 0.11781 16 7 C 1S 0.36782 -0.47758 0.37311 -0.22777 -0.04132 17 1PX 0.11685 -0.02855 -0.10601 0.12952 0.34818 18 1PY 0.10338 -0.09707 -0.13106 0.29628 -0.14090 19 1PZ -0.02202 0.02763 0.01882 -0.11757 0.09456 20 8 H 1S 0.18136 -0.13801 -0.19873 0.27753 -0.26568 21 9 H 1S 0.12216 -0.21094 0.22886 -0.17467 -0.25331 22 10 H 1S 0.14537 -0.17415 0.22756 -0.26518 0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 1 1 C 1S -0.01895 -0.01257 -0.01539 -0.00804 0.04583 2 1PX -0.15643 0.44846 -0.19212 0.31089 -0.14280 3 1PY 0.40278 -0.07126 -0.38445 0.11578 -0.06693 4 1PZ 0.16554 0.15124 -0.08590 0.12726 0.42742 5 2 H 1S -0.09525 0.32548 -0.17132 0.27260 -0.01833 6 3 H 1S -0.27100 -0.09261 0.31050 -0.21707 -0.04656 7 4 C 1S 0.00866 -0.05359 0.08176 0.05076 -0.02544 8 1PX 0.31055 -0.04392 -0.06030 -0.40072 -0.08551 9 1PY -0.30632 0.24135 0.20679 -0.14847 -0.32672 10 1PZ -0.00021 0.24770 0.25009 -0.11111 0.38985 11 5 H 1S -0.11290 0.17835 0.25740 -0.23392 -0.14545 12 6 C 1S 0.00864 0.05359 -0.08176 0.05077 0.02544 13 1PX -0.31053 -0.04401 -0.06030 0.40073 -0.08547 14 1PY -0.30625 -0.24144 -0.20682 -0.14848 0.32670 15 1PZ 0.00013 0.24769 0.25009 0.11106 0.38986 16 7 C 1S -0.01895 0.01256 0.01539 -0.00804 -0.04585 17 1PX 0.15630 0.44850 -0.19213 -0.31088 -0.14281 18 1PY 0.40274 0.07138 0.38447 0.11576 0.06693 19 1PZ -0.16558 0.15117 -0.08592 -0.12727 0.42741 20 8 H 1S -0.11283 -0.17838 -0.25742 -0.23392 0.14544 21 9 H 1S -0.09516 -0.32550 0.17133 0.27259 0.01835 22 10 H 1S -0.27101 0.09253 -0.31052 -0.21706 0.04655 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01942 0.06361 0.15998 0.19574 1 1 C 1S 0.02269 -0.02397 -0.03301 0.00371 -0.08194 2 1PX 0.07053 -0.07667 0.10630 0.13602 0.01767 3 1PY 0.23464 -0.23109 0.13200 0.00095 -0.29748 4 1PZ -0.49382 0.48064 -0.40997 0.03067 -0.09034 5 2 H 1S -0.01037 0.00733 0.01032 -0.21663 0.08775 6 3 H 1S -0.00857 -0.00157 -0.00259 0.09532 -0.25136 7 4 C 1S -0.00547 0.00902 0.00688 -0.27191 -0.03600 8 1PX 0.07219 0.08602 -0.09140 0.57614 0.04523 9 1PY 0.11058 0.16860 -0.21606 0.02105 -0.35067 10 1PZ -0.41746 -0.41347 0.49327 0.12129 -0.20116 11 5 H 1S -0.06051 0.04694 0.06008 -0.05918 0.39830 12 6 C 1S -0.00547 -0.00901 0.00689 0.27193 -0.03595 13 1PX -0.07219 0.08602 0.09140 0.57614 -0.04519 14 1PY 0.11057 -0.16860 -0.21605 -0.02102 -0.35069 15 1PZ 0.41748 -0.41348 -0.49326 0.12126 0.20116 16 7 C 1S 0.02268 0.02396 -0.03302 -0.00371 -0.08197 17 1PX -0.07052 -0.07666 -0.10629 0.13602 -0.01767 18 1PY 0.23465 0.23109 0.13199 -0.00094 -0.29751 19 1PZ 0.49383 0.48065 0.40996 0.03066 0.09035 20 8 H 1S -0.06051 -0.04694 0.06007 0.05914 0.39829 21 9 H 1S -0.01037 -0.00733 0.01033 0.21662 0.08777 22 10 H 1S -0.00857 0.00158 -0.00258 -0.09531 -0.25138 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 0.07953 0.19043 0.09234 -0.17801 0.40721 2 1PX -0.07993 -0.22665 -0.44251 -0.37082 0.11869 3 1PY -0.18249 0.36097 0.12670 -0.07883 0.09153 4 1PZ -0.10772 0.11588 -0.04470 -0.10395 0.05619 5 2 H 1S 0.04518 0.02364 0.34981 0.46025 -0.39212 6 3 H 1S -0.30251 0.13358 -0.13418 -0.08323 -0.15172 7 4 C 1S -0.24526 -0.39081 -0.26636 -0.04245 -0.23178 8 1PX 0.04797 -0.15178 -0.17598 0.22274 -0.20458 9 1PY -0.29870 0.22527 0.14662 0.12029 0.03948 10 1PZ -0.07861 0.03271 0.04453 0.08820 -0.00841 11 5 H 1S 0.43705 0.15046 0.10871 -0.14976 0.18303 12 6 C 1S 0.24517 0.39083 -0.26639 0.04316 -0.23167 13 1PX 0.04803 -0.15179 0.17597 0.22213 0.20524 14 1PY 0.29874 -0.22527 0.14654 -0.12038 0.03913 15 1PZ -0.07862 0.03270 -0.04451 0.08815 0.00866 16 7 C 1S -0.07948 -0.19044 0.09236 0.17686 0.40776 17 1PX -0.07983 -0.22668 0.44252 -0.37046 -0.11977 18 1PY 0.18253 -0.36096 0.12662 0.07850 0.09173 19 1PZ -0.10772 0.11587 0.04473 -0.10374 -0.05647 20 8 H 1S -0.43701 -0.15049 0.10881 0.14918 0.18348 21 9 H 1S -0.04512 -0.02367 0.34982 -0.45911 -0.39347 22 10 H 1S 0.30247 -0.13354 -0.13429 0.08359 -0.15153 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.20119 -0.37802 2 1PX 0.07843 0.06675 3 1PY 0.30206 0.14907 4 1PZ 0.14608 0.06866 5 2 H 1S 0.02428 0.16874 6 3 H 1S 0.42483 0.40845 7 4 C 1S -0.17937 -0.01339 8 1PX -0.11254 0.02093 9 1PY -0.15707 -0.28339 10 1PZ -0.10929 -0.08048 11 5 H 1S 0.27971 0.20741 12 6 C 1S -0.17937 0.01342 13 1PX 0.11260 0.02090 14 1PY -0.15710 0.28338 15 1PZ 0.10930 -0.08047 16 7 C 1S -0.20115 0.37799 17 1PX -0.07850 0.06674 18 1PY 0.30208 -0.14908 19 1PZ -0.14610 0.06867 20 8 H 1S 0.27975 -0.20742 21 9 H 1S 0.02420 -0.16873 22 10 H 1S 0.42484 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05133 0.04588 1.06594 4 1PZ -0.00988 0.02895 0.02952 1.04953 5 2 H 1S 0.55679 0.79039 0.04342 0.17557 0.85116 6 3 H 1S 0.55356 -0.27018 -0.68638 -0.34046 -0.00047 7 4 C 1S 0.32541 -0.32347 0.38966 0.09254 -0.01424 8 1PX 0.30036 -0.11398 0.39570 -0.05572 0.00119 9 1PY -0.39596 0.40489 -0.19140 -0.40196 0.00991 10 1PZ -0.09588 -0.05719 -0.39936 0.79985 0.00282 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 -0.02233 12 6 C 1S -0.00453 0.01840 0.00051 0.01513 0.05262 13 1PX -0.01082 0.02879 -0.00664 -0.00265 0.07809 14 1PY 0.00786 0.00177 -0.01068 0.03008 -0.00601 15 1PZ -0.00458 0.02114 -0.01218 -0.01010 0.01768 16 7 C 1S -0.01061 0.01277 0.01817 -0.03162 0.00387 17 1PX -0.01277 0.00767 -0.00471 0.00012 0.00206 18 1PY 0.01818 0.00472 0.04762 -0.09508 -0.00700 19 1PZ 0.03162 0.00012 0.09508 -0.13947 -0.00999 20 8 H 1S 0.03271 -0.04103 0.00365 0.07031 -0.01135 21 9 H 1S 0.00387 -0.00206 -0.00700 0.00999 0.00860 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00429 1.10586 8 1PX -0.01144 0.01170 0.97876 9 1PY 0.01451 0.05838 0.02668 1.03799 10 1PZ 0.00338 0.02510 0.00893 0.03113 0.99011 11 5 H 1S 0.08890 0.56274 0.27295 0.68040 0.32736 12 6 C 1S -0.01915 0.26148 -0.46087 -0.02299 -0.10652 13 1PX -0.02848 0.46087 -0.63714 -0.02242 -0.18293 14 1PY 0.00013 -0.02299 0.02241 0.09255 0.01956 15 1PZ -0.00392 0.10651 -0.18292 -0.01956 0.18121 16 7 C 1S 0.00229 -0.00453 0.01082 0.00786 0.00458 17 1PX 0.00958 -0.01840 0.02879 -0.00177 0.02114 18 1PY -0.00111 0.00051 0.00664 -0.01068 0.01218 19 1PZ -0.00728 -0.01513 -0.00265 -0.03008 -0.01010 20 8 H 1S 0.00638 -0.02064 0.02968 0.01340 -0.01622 21 9 H 1S -0.00279 0.05261 -0.07809 -0.00601 -0.01768 22 10 H 1S 0.01504 -0.01915 0.02847 0.00013 0.00392 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02064 1.10586 13 1PX -0.02968 -0.01170 0.97876 14 1PY 0.01340 0.05838 -0.02668 1.03799 15 1PZ 0.01622 -0.02510 0.00893 -0.03113 0.99011 16 7 C 1S 0.03271 0.32541 -0.30035 -0.39597 0.09587 17 1PX 0.04103 0.32346 -0.11398 -0.40489 -0.05717 18 1PY 0.00364 0.38966 -0.39569 -0.19141 0.39936 19 1PZ -0.07031 -0.09255 -0.05571 0.40196 0.79986 20 8 H 1S -0.00241 0.56274 -0.27298 0.68040 -0.32734 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00992 -0.00282 22 10 H 1S 0.00638 0.00429 0.01144 0.01452 -0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09645 18 1PY -0.05133 -0.04588 1.06594 19 1PZ 0.00988 0.02895 -0.02952 1.04952 20 8 H 1S -0.00798 -0.00465 -0.02166 0.01317 0.85878 21 9 H 1S 0.55680 -0.79039 0.04342 -0.17554 -0.02232 22 10 H 1S 0.55356 0.27019 -0.68638 0.34046 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 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 0.85116 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.84622 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03799 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03799 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.11920 17 1PX 0.00000 1.09645 18 1PY 0.00000 0.00000 1.06594 19 1PZ 0.00000 0.00000 0.00000 1.04952 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 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 0.85116 22 10 H 1S 0.00000 0.84622 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 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03799 10 1PZ 0.99011 11 5 H 1S 0.85878 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03799 15 1PZ 0.99011 16 7 C 1S 1.11920 17 1PX 1.09645 18 1PY 1.06594 19 1PZ 1.04952 20 8 H 1S 0.85878 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331119 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851164 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846223 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858777 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331120 0.000000 0.000000 0.000000 8 H 0.000000 0.858778 0.000000 0.000000 9 H 0.000000 0.000000 0.851165 0.000000 10 H 0.000000 0.000000 0.000000 0.846224 Mulliken charges: 1 1 C -0.331119 2 H 0.148836 3 H 0.153777 4 C -0.112713 5 H 0.141223 6 C -0.112717 7 C -0.331120 8 H 0.141222 9 H 0.148835 10 H 0.153776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028506 4 C 0.028510 6 C 0.028506 7 C -0.028509 APT charges: 1 1 C -0.427433 2 H 0.195536 3 H 0.168141 4 C -0.085375 5 H 0.149127 6 C -0.085385 7 C -0.427431 8 H 0.149128 9 H 0.195536 10 H 0.168139 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063756 4 C 0.063752 6 C 0.063743 7 C -0.063756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0001 Tot= 0.1427 N-N= 7.061058418976D+01 E-N=-1.143415818618D+02 KE=-1.311231828379D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034305 -1.013616 2 O -0.942010 -0.919939 3 O -0.802829 -0.789249 4 O -0.683115 -0.673570 5 O -0.614235 -0.577719 6 O -0.544823 -0.475389 7 O -0.536696 -0.498291 8 O -0.471833 -0.460841 9 O -0.434993 -0.423356 10 O -0.413352 -0.383769 11 O -0.358990 -0.340421 12 V 0.019425 -0.241459 13 V 0.063608 -0.213460 14 V 0.159983 -0.164500 15 V 0.195737 -0.190141 16 V 0.210842 -0.215678 17 V 0.214465 -0.145229 18 V 0.217529 -0.160820 19 V 0.232872 -0.178390 20 V 0.233340 -0.205574 21 V 0.235895 -0.192282 22 V 0.242627 -0.195012 Total kinetic energy from orbitals=-1.311231828379D+01 Exact polarizability: 50.209 0.000 36.608 -3.202 0.000 11.220 Approx polarizability: 30.371 0.000 29.173 -1.593 0.000 7.184 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 --- -2.7123 -0.6626 -0.1622 0.4264 0.9047 2.4501 Low frequencies --- 77.8770 281.9308 431.3617 Diagonal vibrational polarizability: 1.8275994 2.9964955 5.6210864 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 -- 77.8770 281.9308 431.3616 Red. masses -- 1.6798 2.2357 1.3830 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7312 7.4277 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 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 3 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 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 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 8 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 9 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6322 675.1956 915.3826 Red. masses -- 1.7113 1.3261 1.5077 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8389 0.5693 5.0028 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 -0.11 -0.38 0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 3 1 -0.27 0.24 -0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 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 6 -0.05 -0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 8 1 -0.02 -0.12 0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 9 1 -0.11 0.38 0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 10 1 -0.27 -0.24 -0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3294 972.9815 1038.6835 Red. masses -- 1.1660 1.3855 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9988 4.7803 38.7319 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 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 3 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 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 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 8 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 9 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1493 1046.8508 1136.8588 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8638 0.8639 1.2271 IR Inten -- 18.0680 134.8497 0.0674 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 -0.18 0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 3 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 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 6 -0.02 0.04 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 8 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 9 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 10 1 0.09 -0.19 -0.46 0.13 -0.17 -0.46 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3729 1285.9828 1328.6345 Red. masses -- 1.1426 1.3859 1.0874 Frc consts -- 1.0677 1.3504 1.1309 IR Inten -- 0.3139 0.2111 10.9199 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 0.00 0.05 0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 3 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 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 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 8 1 0.60 0.28 0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 9 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5155 1778.4050 1789.4312 Red. masses -- 1.2726 8.4040 9.0935 Frc consts -- 1.3675 15.6602 17.1558 IR Inten -- 24.4893 2.3305 0.9372 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 -0.02 0.49 0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 3 1 -0.42 0.12 -0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 4 6 0.08 0.00 0.02 0.27 -0.33 -0.07 -0.38 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 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 8 1 0.09 0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 9 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 10 1 0.42 0.12 0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5771 2723.6177 2746.5647 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8129 IR Inten -- 34.3135 0.0503 73.6008 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 0.39 -0.02 0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 3 1 0.11 0.38 0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 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 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 8 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 9 1 0.39 0.02 0.07 0.42 0.02 0.08 0.29 0.01 0.05 10 1 0.11 -0.38 0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 22 23 24 A A A Frequencies -- 2752.6340 2784.5874 2790.6250 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8197 4.8381 IR Inten -- 128.3975 140.9735 74.7101 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 -0.24 0.01 -0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 3 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 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 -0.25 -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 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 8 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 9 1 0.24 0.01 0.05 0.49 -0.01 0.10 0.49 -0.01 0.10 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88976 322.57130 390.88216 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03247 0.26851 0.22159 Rotational constants (GHZ): 21.51325 5.59486 4.61710 Zero-point vibrational energy 206183.4 (Joules/Mol) 49.27903 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.05 405.64 620.63 865.61 971.45 (Kelvin) 1317.03 1345.73 1399.90 1494.43 1503.73 1506.18 1635.68 1811.95 1850.24 1911.61 1943.09 2558.72 2574.59 3915.74 3918.67 3951.69 3960.42 4006.40 4015.08 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.622 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 7.864 Vibration 1 0.599 1.964 3.944 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 0.249955D-23 -23.602138 -54.345932 Total V=0 0.330823D+13 12.519596 28.827435 Vib (Bot) 0.434723D-35 -35.361787 -81.423524 Vib (Bot) 1 0.264533D+01 0.422480 0.972797 Vib (Bot) 2 0.681250D+00 -0.166693 -0.383825 Vib (Bot) 3 0.403498D+00 -0.394159 -0.907584 Vib (Bot) 4 0.247774D+00 -0.605944 -1.395237 Vib (V=0) 0.575370D+01 0.759947 1.749843 Vib (V=0) 1 0.319217D+01 0.504086 1.160701 Vib (V=0) 2 0.134505D+01 0.128737 0.296428 Vib (V=0) 3 0.114250D+01 0.057857 0.133222 Vib (V=0) 4 0.105803D+01 0.024496 0.056404 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368160D+05 4.566037 10.513688 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000116 -0.000005116 -0.000000685 2 1 -0.000001563 0.000005330 -0.000000078 3 1 0.000001166 -0.000002362 0.000001494 4 6 0.000002335 0.000001281 -0.000001775 5 1 0.000000832 0.000000027 0.000000224 6 6 -0.000002415 -0.000011938 -0.000001370 7 6 -0.000004326 0.000010218 -0.000002442 8 1 0.000001566 0.000006273 0.000002549 9 1 0.000004525 -0.000004989 0.000001721 10 1 -0.000002236 0.000001275 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011938 RMS 0.000003917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008200 RMS 0.000002915 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 0.13356 0.14017 Eigenvalues --- 0.26894 0.26927 0.27510 0.27647 0.28097 Eigenvalues --- 0.28164 0.42688 0.77716 0.78879 Angle between quadratic step and forces= 81.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027307 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00001 0.00000 0.00002 0.00002 2.04113 R2 2.04305 0.00000 0.00000 0.00001 0.00001 2.04305 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R6 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R7 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R8 2.04110 0.00001 0.00000 0.00003 0.00003 2.04113 R9 2.04305 0.00000 0.00000 0.00001 0.00001 2.04305 A1 1.97705 0.00000 0.00000 0.00003 0.00003 1.97708 A2 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A3 2.15485 0.00000 0.00000 -0.00002 -0.00002 2.15483 A4 2.12010 0.00000 0.00000 0.00004 0.00004 2.12013 A5 2.16684 0.00000 0.00000 -0.00004 -0.00004 2.16680 A6 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A7 2.16683 0.00000 0.00000 -0.00004 -0.00004 2.16680 A8 1.99622 0.00000 0.00000 -0.00005 -0.00005 1.99617 A9 2.12005 0.00001 0.00000 0.00008 0.00008 2.12013 A10 2.15126 0.00000 0.00000 -0.00001 -0.00001 2.15126 A11 2.15484 0.00000 0.00000 -0.00002 -0.00002 2.15483 A12 1.97705 0.00000 0.00000 0.00002 0.00002 1.97708 D1 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D2 3.12896 0.00000 0.00000 -0.00003 -0.00003 3.12893 D3 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 D4 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D5 0.77746 0.00000 0.00000 0.00052 0.00052 0.77798 D6 -2.37763 0.00000 0.00000 0.00053 0.00053 -2.37710 D7 -2.37759 0.00000 0.00000 0.00050 0.00050 -2.37710 D8 0.75050 0.00000 0.00000 0.00051 0.00051 0.75101 D9 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D10 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D11 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D12 -3.13200 0.00000 0.00000 -0.00003 -0.00003 -3.13203 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.345103D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2583 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4638 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4726 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1508 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.372 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1503 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.3752 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4699 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.2584 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4634 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.2768 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1003 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2765 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4532 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.2771 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5453 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -136.228 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.2261 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 43.0006 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 179.2737 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2761 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0996 -DE/DX = 0.0 ! ! 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A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) 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 Jan 23 10:23:35 2018.