Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9732. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_f req_pm6_again.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 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 -0.90966 0.21755 -0.13 C -0.53171 1.49825 0.08 C 0. -0.93512 0.13 H -0.5041 -1.90674 0.5 C 1.33359 -0.86567 -0.08 H 1.96892 -1.73961 0.11 H -1.97184 -0.04653 -0.5 H -1.23379 2.31978 -0.11 H 0.4999 1.82088 0.46 H 1.88757 0.06213 -0.46 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 estimate D2E/DX2 ! ! R2 R(1,3) 1.4912 estimate D2E/DX2 ! ! R3 R(1,7) 1.1554 estimate D2E/DX2 ! ! R4 R(2,8) 1.0972 estimate D2E/DX2 ! ! R5 R(2,9) 1.1457 estimate D2E/DX2 ! ! R6 R(3,4) 1.1555 estimate D2E/DX2 ! ! R7 R(3,5) 1.3518 estimate D2E/DX2 ! ! R8 R(5,6) 1.097 estimate D2E/DX2 ! ! R9 R(5,10) 1.1455 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.3244 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5585 estimate D2E/DX2 ! ! A3 A(3,1,7) 116.102 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.2371 estimate D2E/DX2 ! ! A5 A(1,2,9) 124.756 estimate D2E/DX2 ! ! A6 A(8,2,9) 115.0063 estimate D2E/DX2 ! ! A7 A(1,3,4) 116.0842 estimate D2E/DX2 ! ! A8 A(1,3,5) 122.3435 estimate D2E/DX2 ! ! A9 A(4,3,5) 121.5571 estimate D2E/DX2 ! ! A10 A(3,5,6) 120.2312 estimate D2E/DX2 ! ! A11 A(3,5,10) 124.768 estimate D2E/DX2 ! ! A12 A(6,5,10) 115.0002 estimate D2E/DX2 ! ! D1 D(3,1,2,8) -179.1698 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 0.5325 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -0.6411 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 179.0612 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 146.6318 estimate D2E/DX2 ! ! D6 D(2,1,3,5) -34.7717 estimate D2E/DX2 ! ! D7 D(7,1,3,4) -31.9722 estimate D2E/DX2 ! ! D8 D(7,1,3,5) 146.6244 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -179.1628 estimate D2E/DX2 ! ! D10 D(1,3,5,10) 0.5324 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -0.6421 estimate D2E/DX2 ! ! D12 D(4,3,5,10) 179.0532 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909659 0.217553 -0.130000 2 6 0 -0.531711 1.498249 0.080000 3 6 0 0.000000 -0.935118 0.130000 4 1 0 -0.504103 -1.906743 0.500000 5 6 0 1.333593 -0.865670 -0.080000 6 1 0 1.968923 -1.739610 0.110000 7 1 0 -1.971839 -0.046527 -0.500000 8 1 0 -1.233789 2.319780 -0.110000 9 1 0 0.499899 1.820882 0.460000 10 1 0 1.887574 0.062133 -0.460000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351713 0.000000 3 C 1.491218 2.491283 0.000000 4 H 2.252556 3.430908 1.155454 0.000000 5 C 2.491596 3.015472 1.351811 2.190288 0.000000 6 H 3.489172 4.091186 2.127032 2.509161 1.097048 7 H 1.155363 2.190137 2.252697 2.571897 3.431221 8 H 2.127162 1.097236 3.489154 4.332209 4.091386 9 H 2.214863 1.145736 2.820343 3.860675 2.864299 10 H 2.820916 2.864781 2.214847 3.243176 1.145475 6 7 8 9 10 6 H 0.000000 7 H 4.332232 0.000000 8 H 5.175366 2.509228 0.000000 9 H 3.867510 3.243194 1.891950 0.000000 10 H 1.891506 3.861150 3.868123 2.421826 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735356 0.579313 0.123921 2 6 0 -1.504808 -0.510758 -0.092450 3 6 0 0.735121 0.579298 -0.123924 4 1 0 1.188607 1.576934 -0.490186 5 6 0 1.504990 -0.510599 0.092452 6 1 0 2.586152 -0.467937 -0.088611 7 1 0 -1.189110 1.576723 0.490180 8 1 0 -2.586178 -0.468556 0.088611 9 1 0 -1.115872 -1.520444 -0.469245 10 1 0 1.116719 -1.520242 0.469254 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4920406 5.7634699 4.5699922 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.389622079323 1.094742899233 0.234177573564 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 C2 Shell 2 SP 6 bf 5 - 8 -2.843674297822 -0.965192949778 -0.174705333506 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 C3 Shell 3 SP 6 bf 9 - 12 1.389176750904 1.094714413106 -0.234182189174 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 H4 Shell 4 S 6 bf 13 - 13 2.246141269004 2.979973201195 -0.926316888915 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 C5 Shell 5 SP 6 bf 14 - 17 2.844019397589 -0.964892565492 0.174709009640 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 H6 Shell 6 S 6 bf 18 - 18 4.887119530832 -0.884272088040 -0.167451030811 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 H7 Shell 7 S 6 bf 19 - 19 -2.247091381037 2.979574990796 0.926306493114 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 H8 Shell 8 S 6 bf 20 - 20 -4.887168628372 -0.885443076601 0.167451377940 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 -2.108691784332 -2.873222488646 -0.886745344833 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 2.110292365820 -2.872841321118 0.886761030362 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 69.9300943739 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) = 0.573336690937E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.00563 -0.91554 -0.77949 -0.65937 -0.60440 Alpha occ. eigenvalues -- -0.53475 -0.51935 -0.45920 -0.43012 -0.41249 Alpha occ. eigenvalues -- -0.34898 Alpha virt. eigenvalues -- 0.01887 0.06835 0.16138 0.18410 0.19482 Alpha virt. eigenvalues -- 0.21341 0.21383 0.21852 0.23023 0.23066 Alpha virt. eigenvalues -- 0.23264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00563 -0.91554 -0.77949 -0.65937 -0.60440 1 1 C 1S 0.50626 -0.32924 -0.29691 0.31133 -0.01198 2 1PX 0.05679 0.22267 -0.23434 -0.15348 0.29624 3 1PY -0.10434 0.11123 -0.23164 0.13417 -0.29730 4 1PZ -0.03469 0.01326 -0.00651 0.09812 -0.08942 5 2 C 1S 0.37502 -0.47660 0.37038 -0.24179 -0.03360 6 1PX 0.11207 -0.01677 -0.10916 0.13143 0.35453 7 1PY 0.11407 -0.11203 -0.13063 0.30613 -0.14538 8 1PZ 0.02077 -0.02650 -0.01185 0.09141 -0.07447 9 3 C 1S 0.50618 0.32917 -0.29720 -0.31126 -0.01213 10 1PX -0.05683 0.22279 0.23417 -0.15339 -0.29628 11 1PY -0.10428 -0.11125 -0.23158 -0.13377 -0.29738 12 1PZ 0.03468 0.01327 0.00652 0.09805 0.08947 13 4 H 1S 0.16355 0.13525 -0.19152 -0.26830 -0.26858 14 5 C 1S 0.37495 0.47686 0.37022 0.24163 -0.03342 15 1PX -0.11205 -0.01675 0.10924 0.13174 -0.35436 16 1PY 0.11397 0.11194 -0.13078 -0.30608 -0.14577 17 1PZ -0.02076 -0.02648 0.01190 0.09141 0.07456 18 6 H 1S 0.12611 0.21575 0.23029 0.18780 -0.25405 19 7 H 1S 0.16358 -0.13531 -0.19135 0.26860 -0.26847 20 8 H 1S 0.12608 -0.21556 0.23033 -0.18777 -0.25419 21 9 H 1S 0.13849 -0.15438 0.21729 -0.25860 0.15955 22 10 H 1S 0.13850 0.15458 0.21737 0.25854 0.15975 6 7 8 9 10 O O O O O Eigenvalues -- -0.53475 -0.51935 -0.45920 -0.43012 -0.41249 1 1 C 1S 0.00038 0.04944 -0.08800 0.04103 -0.02029 2 1PX -0.28524 -0.01735 -0.03329 0.41966 0.08016 3 1PY -0.32031 -0.26132 -0.24548 -0.13127 -0.27943 4 1PZ -0.00511 -0.20892 -0.22682 -0.09262 0.43950 5 2 C 1S -0.03125 0.03204 0.00407 -0.01119 0.03913 6 1PX 0.13159 0.45990 -0.17780 -0.32004 0.11999 7 1PY 0.41994 0.04612 0.38737 0.10181 -0.03807 8 1PZ 0.13143 -0.13597 0.05007 0.08486 0.43019 9 3 C 1S 0.00032 -0.04950 0.08801 0.04106 0.02022 10 1PX 0.28527 -0.01749 -0.03314 -0.41957 0.08057 11 1PY -0.32049 0.26121 0.24543 -0.13115 0.27957 12 1PZ 0.00526 -0.20888 -0.22679 0.09318 0.43928 13 4 H 1S -0.12557 0.17896 0.27360 -0.24306 0.13221 14 5 C 1S -0.03110 -0.03208 -0.00410 -0.01118 -0.03913 15 1PX -0.13177 0.46009 -0.17769 0.31992 0.11967 16 1PY 0.41996 -0.04579 -0.38723 0.10190 0.03800 17 1PZ -0.13142 -0.13605 0.05010 -0.08436 0.43014 18 6 H 1S -0.09206 0.32629 -0.15215 0.27006 0.01915 19 7 H 1S -0.12533 -0.17909 -0.27357 -0.24310 -0.13193 20 8 H 1S -0.09215 -0.32618 0.15208 0.27019 -0.01943 21 9 H 1S -0.28246 0.11669 -0.31210 -0.21055 -0.04177 22 10 H 1S -0.28246 -0.11687 0.31196 -0.21034 0.04197 11 12 13 14 15 O V V V V Eigenvalues -- -0.34898 0.01887 0.06835 0.16138 0.18410 1 1 C 1S -0.00762 0.00182 0.00631 0.27290 -0.12220 2 1PX -0.06330 -0.07114 0.07834 0.58012 0.05231 3 1PY 0.08619 0.12666 -0.17325 0.00707 -0.31878 4 1PZ -0.41920 -0.42430 0.51982 -0.09207 -0.15339 5 2 C 1S 0.01919 -0.01702 -0.02602 0.00626 0.01142 6 1PX -0.05460 0.06565 -0.08376 0.14348 0.04875 7 1PY 0.18222 -0.18415 0.09745 -0.00860 -0.25347 8 1PZ -0.52350 0.50850 -0.41704 -0.02566 -0.06356 9 3 C 1S -0.00764 -0.00181 0.00637 -0.27293 -0.12218 10 1PX 0.06331 -0.07116 -0.07834 0.58011 -0.05221 11 1PY 0.08622 -0.12674 -0.17325 -0.00675 -0.31879 12 1PZ 0.41931 -0.42449 -0.51969 -0.09223 0.15339 13 4 H 1S -0.04315 -0.04012 0.05048 -0.04415 0.44192 14 5 C 1S 0.01916 0.01699 -0.02605 -0.00616 0.01117 15 1PX 0.05459 0.06562 0.08374 0.14325 -0.04838 16 1PY 0.18234 0.18422 0.09743 0.00874 -0.25308 17 1PZ 0.52363 0.50859 0.41686 -0.02563 0.06340 18 6 H 1S -0.01263 -0.00465 0.00882 -0.21312 0.07245 19 7 H 1S -0.04314 0.04012 0.05049 0.04392 0.44201 20 8 H 1S -0.01265 0.00467 0.00881 0.21324 0.07253 21 9 H 1S -0.00305 -0.00162 -0.00274 -0.10836 -0.29351 22 10 H 1S -0.00306 0.00163 -0.00271 0.10829 -0.29279 16 17 18 19 20 V V V V V Eigenvalues -- 0.19482 0.21341 0.21383 0.21852 0.23023 1 1 C 1S 0.34373 0.22866 -0.29379 -0.16194 0.23263 2 1PX -0.02928 -0.16310 0.14857 0.09841 -0.21767 3 1PY 0.21496 -0.26409 0.21727 -0.11851 -0.01726 4 1PZ 0.04699 -0.08810 0.02641 -0.06739 0.01673 5 2 C 1S -0.15704 -0.22363 0.04363 -0.28177 -0.29813 6 1PX -0.13267 -0.40727 0.16331 0.08526 0.20826 7 1PY 0.06079 -0.11400 0.44728 0.28868 -0.23371 8 1PZ 0.05185 0.04062 0.12396 0.07906 -0.10074 9 3 C 1S -0.34428 0.24901 0.27525 -0.16389 0.23621 10 1PX -0.02964 0.17388 0.13574 -0.09990 0.20902 11 1PY -0.21526 -0.27936 -0.19871 -0.11544 -0.02837 12 1PZ 0.04713 0.08978 0.02062 0.06697 -0.01267 13 4 H 1S 0.46526 0.01068 -0.07815 0.22753 -0.19002 14 5 C 1S 0.15686 -0.22641 -0.02985 -0.28025 -0.29914 15 1PX -0.13294 0.41793 0.13260 -0.08611 -0.19158 16 1PY -0.06036 -0.14598 -0.43582 0.29244 -0.22992 17 1PZ 0.05178 -0.03151 0.12608 -0.08027 0.09718 18 6 H 1S 0.01666 -0.22865 -0.05603 0.25415 0.39707 19 7 H 1S -0.46452 0.01616 0.07917 0.22810 -0.19899 20 8 H 1S -0.01623 -0.22405 0.07505 0.25493 0.41125 21 9 H 1S 0.25957 0.21622 0.32577 0.38826 -0.07351 22 10 H 1S -0.25923 0.19210 -0.33769 0.39059 -0.06366 21 22 V V Eigenvalues -- 0.23066 0.23264 1 1 C 1S -0.10572 -0.00478 2 1PX -0.13691 0.18928 3 1PY 0.34818 0.19067 4 1PZ 0.10280 0.00779 5 2 C 1S 0.17326 0.39419 6 1PX 0.34330 -0.19774 7 1PY -0.06290 0.05073 8 1PZ -0.06580 0.05109 9 3 C 1S 0.09622 0.00746 10 1PX -0.14547 0.19193 11 1PY -0.34719 -0.19113 12 1PZ 0.10339 0.00772 13 4 H 1S 0.24035 0.05802 14 5 C 1S -0.16159 -0.39924 15 1PX 0.35128 -0.20106 16 1PY 0.07287 -0.05304 17 1PZ -0.06997 0.05224 18 6 H 1S -0.20594 0.44947 19 7 H 1S -0.23259 -0.06012 20 8 H 1S 0.18988 -0.44279 21 9 H 1S -0.29019 -0.14847 22 10 H 1S 0.29364 0.14871 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12452 2 1PX -0.01655 0.97672 3 1PY 0.06571 -0.02884 1.03438 4 1PZ 0.02346 -0.00703 0.02295 0.98327 5 2 C 1S 0.32348 -0.27803 -0.41512 -0.07945 1.13722 6 1PX 0.30925 -0.09552 -0.38190 0.05327 -0.03395 7 1PY 0.40476 -0.36650 -0.27696 -0.32748 -0.06110 8 1PZ 0.07955 0.05679 -0.32658 0.86335 -0.01198 9 3 C 1S 0.26101 0.46608 -0.01197 -0.08410 -0.00504 10 1PX -0.46605 -0.65263 0.00664 0.14457 0.01147 11 1PY -0.01202 -0.00673 0.08657 0.01477 0.00784 12 1PZ 0.08411 0.14460 -0.01474 0.20852 -0.00241 13 4 H 1S -0.02556 -0.03834 0.00746 -0.01008 0.03534 14 5 C 1S -0.00504 -0.01149 0.00785 0.00241 -0.01590 15 1PX 0.02046 0.03006 0.00483 -0.01500 0.01353 16 1PY 0.00024 -0.01200 -0.00530 0.01493 0.01507 17 1PZ -0.01024 0.00461 -0.02417 -0.00464 0.02482 18 6 H 1S 0.05244 0.07697 -0.00419 -0.01271 0.00617 19 7 H 1S 0.55844 -0.31731 0.69444 0.25372 -0.01434 20 8 H 1S -0.01394 -0.00357 0.01237 0.00287 0.55659 21 9 H 1S -0.00129 0.01389 0.02310 0.00473 0.55024 22 10 H 1S -0.01907 -0.02702 -0.00071 0.00245 0.00237 6 7 8 9 10 6 1PX 1.09594 7 1PY -0.04377 1.06205 8 1PZ -0.02284 0.02178 1.03953 9 3 C 1S -0.02044 0.00025 0.01025 1.12455 10 1PX 0.03002 0.01199 0.00462 0.01655 0.97668 11 1PY -0.00484 -0.00531 0.02418 0.06568 0.02885 12 1PZ -0.01499 -0.01495 -0.00460 -0.02346 -0.00704 13 4 H 1S 0.03926 0.01859 0.05852 0.55839 0.31720 14 5 C 1S -0.01352 0.01506 -0.02480 0.32347 0.27809 15 1PX 0.00464 0.00338 -0.00694 -0.30944 -0.09576 16 1PY -0.00338 0.02288 -0.08920 0.40465 0.36653 17 1PZ -0.00696 0.08918 -0.17914 -0.07957 0.05677 18 6 H 1S 0.00309 -0.00705 0.00788 -0.01394 0.00360 19 7 H 1S -0.00856 -0.02876 -0.01364 -0.02558 0.03834 20 8 H 1S -0.79897 0.03805 0.13683 0.05246 -0.07699 21 9 H 1S 0.30299 -0.70437 -0.26797 -0.01908 0.02704 22 10 H 1S 0.01190 -0.00145 0.00828 -0.00129 -0.01390 11 12 13 14 15 11 1PY 1.03435 12 1PZ -0.02298 0.98320 13 4 H 1S 0.69453 -0.25374 0.85381 14 5 C 1S -0.41502 0.07943 -0.01436 1.13716 15 1PX 0.38202 0.05318 0.00857 0.03395 1.09593 16 1PY -0.27673 0.32754 -0.02877 -0.06105 0.04381 17 1PZ 0.32659 0.86332 0.01366 0.01197 -0.02284 18 6 H 1S 0.01236 -0.00286 -0.02140 0.55661 0.79894 19 7 H 1S 0.00747 0.01009 -0.00503 0.03533 -0.03927 20 8 H 1S -0.00420 0.01272 -0.01378 0.00616 -0.00309 21 9 H 1S -0.00072 -0.00247 0.00686 0.00238 -0.01192 22 10 H 1S 0.02310 -0.00472 0.09274 0.55030 -0.30267 16 17 18 19 20 16 1PY 1.06208 17 1PZ -0.02175 1.03962 18 6 H 1S 0.03844 -0.13689 0.85370 19 7 H 1S 0.01859 -0.05851 -0.01377 0.85379 20 8 H 1S -0.00704 -0.00790 0.00684 -0.02138 0.85368 21 9 H 1S -0.00147 -0.00828 -0.00193 0.09275 -0.01350 22 10 H 1S -0.70446 0.26801 -0.01344 0.00684 -0.00192 21 22 21 9 H 1S 0.83889 22 10 H 1S 0.02501 0.83892 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12452 2 1PX 0.00000 0.97672 3 1PY 0.00000 0.00000 1.03438 4 1PZ 0.00000 0.00000 0.00000 0.98327 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13722 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 1.09594 7 1PY 0.00000 1.06205 8 1PZ 0.00000 0.00000 1.03953 9 3 C 1S 0.00000 0.00000 0.00000 1.12455 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97668 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.03435 12 1PZ 0.00000 0.98320 13 4 H 1S 0.00000 0.00000 0.85381 14 5 C 1S 0.00000 0.00000 0.00000 1.13716 15 1PX 0.00000 0.00000 0.00000 0.00000 1.09593 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.06208 17 1PZ 0.00000 1.03962 18 6 H 1S 0.00000 0.00000 0.85370 19 7 H 1S 0.00000 0.00000 0.00000 0.85379 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85368 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 0.83889 22 10 H 1S 0.00000 0.83892 Gross orbital populations: 1 1 1 C 1S 1.12452 2 1PX 0.97672 3 1PY 1.03438 4 1PZ 0.98327 5 2 C 1S 1.13722 6 1PX 1.09594 7 1PY 1.06205 8 1PZ 1.03953 9 3 C 1S 1.12455 10 1PX 0.97668 11 1PY 1.03435 12 1PZ 0.98320 13 4 H 1S 0.85381 14 5 C 1S 1.13716 15 1PX 1.09593 16 1PY 1.06208 17 1PZ 1.03962 18 6 H 1S 0.85370 19 7 H 1S 0.85379 20 8 H 1S 0.85368 21 9 H 1S 0.83889 22 10 H 1S 0.83892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.334745 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.118785 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853806 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.334793 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853699 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.853786 0.000000 0.000000 0.000000 8 H 0.000000 0.853682 0.000000 0.000000 9 H 0.000000 0.000000 0.838893 0.000000 10 H 0.000000 0.000000 0.000000 0.838923 Mulliken charges: 1 1 C -0.118888 2 C -0.334745 3 C -0.118785 4 H 0.146194 5 C -0.334793 6 H 0.146301 7 H 0.146214 8 H 0.146318 9 H 0.161107 10 H 0.161077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027327 2 C -0.027320 3 C 0.027409 5 C -0.027415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.1494 Z= 0.0000 Tot= 0.1494 N-N= 6.993009437392D+01 E-N=-1.134669094587D+02 KE=-1.293994571688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.005634 -0.989600 2 O -0.915542 -0.898568 3 O -0.779489 -0.772022 4 O -0.659366 -0.657869 5 O -0.604399 -0.576824 6 O -0.534748 -0.477701 7 O -0.519355 -0.490720 8 O -0.459201 -0.456910 9 O -0.430125 -0.425236 10 O -0.412493 -0.387892 11 O -0.348980 -0.336632 12 V 0.018872 -0.244885 13 V 0.068350 -0.213011 14 V 0.161385 -0.167894 15 V 0.184097 -0.225639 16 V 0.194824 -0.246593 17 V 0.213409 -0.153603 18 V 0.213830 -0.156049 19 V 0.218523 -0.215608 20 V 0.230228 -0.191845 21 V 0.230655 -0.165328 22 V 0.232636 -0.198821 Total kinetic energy from orbitals=-1.293994571688D+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 -0.000710830 0.002386196 0.003881933 2 6 0.004753583 -0.010716349 0.000937475 3 6 0.002194908 -0.001314148 -0.003896269 4 1 0.013489760 0.027671301 -0.010093731 5 6 -0.009527845 0.007096522 -0.000909447 6 1 -0.002158734 0.009969987 -0.002734337 7 1 0.030024362 0.006651354 0.010088926 8 1 0.009256428 -0.004490249 0.002756260 9 1 -0.029925917 -0.010754875 -0.010898719 10 1 -0.017395714 -0.026499738 0.010867908 ------------------------------------------------------------------- Cartesian Forces: Max 0.030024362 RMS 0.012777938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033588246 RMS 0.014730044 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 --- 0.00882 0.01854 0.01854 0.02726 0.02726 Eigenvalues --- 0.02728 0.02728 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28225 0.28233 0.29091 0.29115 0.33316 Eigenvalues --- 0.33990 0.34011 0.54638 0.54659 RFO step: Lambda=-2.07488020D-02 EMin= 8.82121754D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05702974 RMS(Int)= 0.00046791 Iteration 2 RMS(Cart)= 0.00088174 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55437 -0.03017 0.00000 -0.05317 -0.05317 2.50119 R2 2.81799 -0.02243 0.00000 -0.06339 -0.06339 2.75460 R3 2.18332 -0.03235 0.00000 -0.10675 -0.10675 2.07657 R4 2.07348 -0.00976 0.00000 -0.02707 -0.02707 2.04641 R5 2.16513 -0.03359 0.00000 -0.10777 -0.10777 2.05736 R6 2.18349 -0.03239 0.00000 -0.10689 -0.10689 2.07661 R7 2.55455 -0.03030 0.00000 -0.05342 -0.05342 2.50113 R8 2.07312 -0.00967 0.00000 -0.02679 -0.02679 2.04633 R9 2.16463 -0.03348 0.00000 -0.10735 -0.10735 2.05728 A1 2.13496 0.00691 0.00000 0.02873 0.02872 2.16369 A2 2.12160 -0.00260 0.00000 -0.00960 -0.00961 2.11199 A3 2.02636 -0.00430 0.00000 -0.01899 -0.01900 2.00737 A4 2.09853 0.00685 0.00000 0.03791 0.03791 2.13645 A5 2.17740 -0.00488 0.00000 -0.02700 -0.02700 2.15041 A6 2.00724 -0.00197 0.00000 -0.01092 -0.01092 1.99632 A7 2.02605 -0.00425 0.00000 -0.01877 -0.01878 2.00727 A8 2.13530 0.00686 0.00000 0.02854 0.02853 2.16383 A9 2.12157 -0.00260 0.00000 -0.00962 -0.00963 2.11194 A10 2.09843 0.00686 0.00000 0.03795 0.03795 2.13638 A11 2.17761 -0.00490 0.00000 -0.02712 -0.02712 2.15049 A12 2.00713 -0.00196 0.00000 -0.01083 -0.01083 1.99630 D1 -3.12710 -0.00026 0.00000 -0.00586 -0.00587 -3.13297 D2 0.00929 -0.00030 0.00000 -0.00680 -0.00681 0.00249 D3 -0.01119 0.00000 0.00000 0.00058 0.00059 -0.01060 D4 3.12521 -0.00004 0.00000 -0.00035 -0.00035 3.12486 D5 2.55921 -0.00024 0.00000 -0.00795 -0.00795 2.55126 D6 -0.60688 0.00003 0.00000 -0.00162 -0.00164 -0.60852 D7 -0.55802 -0.00049 0.00000 -0.01415 -0.01414 -0.57216 D8 2.55908 -0.00023 0.00000 -0.00783 -0.00783 2.55125 D9 -3.12698 -0.00026 0.00000 -0.00601 -0.00602 -3.13300 D10 0.00929 -0.00030 0.00000 -0.00681 -0.00682 0.00247 D11 -0.01121 0.00000 0.00000 0.00057 0.00057 -0.01063 D12 3.12507 -0.00004 0.00000 -0.00023 -0.00022 3.12484 Item Value Threshold Converged? Maximum Force 0.033588 0.000450 NO RMS Force 0.014730 0.000300 NO Maximum Displacement 0.164103 0.001800 NO RMS Displacement 0.057007 0.001200 NO Predicted change in Energy=-1.104582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880197 0.220962 -0.121365 2 6 0 -0.543673 1.485144 0.079742 3 6 0 0.010138 -0.907407 0.121332 4 1 0 -0.485125 -1.822085 0.475796 5 6 0 1.317897 -0.874344 -0.079751 6 1 0 1.954803 -1.731073 0.101856 7 1 0 -1.885000 -0.047867 -0.475799 8 1 0 -1.228637 2.304029 -0.101781 9 1 0 0.435589 1.790762 0.444330 10 1 0 1.843092 0.006808 -0.444361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323575 0.000000 3 C 1.457674 2.456163 0.000000 4 H 2.164883 3.331373 1.098893 0.000000 5 C 2.456225 3.009662 1.323541 2.111334 0.000000 6 H 3.449274 4.072705 2.111996 2.470093 1.082874 7 H 1.098873 2.111375 2.164930 2.452149 3.331436 8 H 2.112099 1.082912 3.449299 4.232165 4.072760 9 H 2.124989 1.088706 2.750537 3.728454 2.855857 10 H 2.750725 2.856012 2.124974 3.100343 1.088668 6 7 8 9 10 6 H 0.000000 7 H 4.232133 0.000000 8 H 5.143715 2.470246 0.000000 9 H 3.850795 3.100375 1.825192 0.000000 10 H 1.825120 3.728625 3.850987 2.439944 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719153 0.556675 0.118544 2 6 0 -1.502382 -0.490570 -0.085615 3 6 0 0.719112 0.556625 -0.118535 4 1 0 1.131805 1.511998 -0.471399 5 6 0 1.502405 -0.490530 0.085619 6 1 0 2.570203 -0.459877 -0.091818 7 1 0 -1.131873 1.512030 0.471360 8 1 0 -2.570236 -0.460053 0.091737 9 1 0 -1.134324 -1.448662 -0.448759 10 1 0 1.134532 -1.448635 0.448803 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1935331 5.8452563 4.6992762 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 70.8923535481 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 -0.001789 0.000040 Ang= 0.21 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) = 0.471939375315E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 -0.011683367 -0.007792538 -0.003252863 2 6 0.004216586 0.016028644 0.002571157 3 6 -0.010361347 -0.009565938 0.003259955 4 1 0.000184139 0.001698064 -0.000213869 5 6 0.016593306 0.000374753 -0.002574193 6 1 0.001256994 0.001790353 -0.000802500 7 1 0.001692182 -0.000218075 0.000213819 8 1 0.002046650 0.000783682 0.000804820 9 1 -0.003670267 0.000590497 -0.001158029 10 1 -0.000274876 -0.003689441 0.001151703 ------------------------------------------------------------------- Cartesian Forces: Max 0.016593306 RMS 0.005852876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017665811 RMS 0.005069847 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= -1.01D-02 DEPred=-1.10D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6318D-01 Trust test= 9.18D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01856 0.01857 0.02726 0.02726 Eigenvalues --- 0.02728 0.02728 0.15525 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16105 0.21063 0.22000 Eigenvalues --- 0.25605 0.28229 0.28652 0.29103 0.33876 Eigenvalues --- 0.34001 0.35561 0.54648 0.69161 RFO step: Lambda=-1.76166168D-03 EMin= 8.81812958D-03 Quartic linear search produced a step of -0.04503. Iteration 1 RMS(Cart)= 0.03730369 RMS(Int)= 0.00025034 Iteration 2 RMS(Cart)= 0.00033237 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50119 0.01762 0.00239 0.02385 0.02624 2.52743 R2 2.75460 0.01193 0.00285 0.02571 0.02857 2.78317 R3 2.07657 -0.00156 0.00481 -0.01927 -0.01447 2.06210 R4 2.04641 -0.00084 0.00122 -0.00586 -0.00464 2.04176 R5 2.05736 -0.00352 0.00485 -0.02562 -0.02077 2.03659 R6 2.07661 -0.00157 0.00481 -0.01930 -0.01449 2.06212 R7 2.50113 0.01767 0.00241 0.02391 0.02631 2.52744 R8 2.04633 -0.00081 0.00121 -0.00575 -0.00455 2.04179 R9 2.05728 -0.00350 0.00483 -0.02550 -0.02066 2.03662 A1 2.16369 0.00310 -0.00129 0.01719 0.01590 2.17958 A2 2.11199 -0.00089 0.00043 -0.00402 -0.00359 2.10840 A3 2.00737 -0.00221 0.00086 -0.01311 -0.01225 1.99511 A4 2.13645 0.00184 -0.00171 0.01601 0.01430 2.15075 A5 2.15041 0.00078 0.00122 0.00093 0.00214 2.15255 A6 1.99632 -0.00262 0.00049 -0.01696 -0.01647 1.97985 A7 2.00727 -0.00220 0.00085 -0.01303 -0.01219 1.99509 A8 2.16383 0.00309 -0.00128 0.01709 0.01580 2.17963 A9 2.11194 -0.00088 0.00043 -0.00399 -0.00356 2.10838 A10 2.13638 0.00185 -0.00171 0.01607 0.01436 2.15074 A11 2.15049 0.00077 0.00122 0.00086 0.00208 2.15257 A12 1.99630 -0.00262 0.00049 -0.01695 -0.01646 1.97984 D1 -3.13297 0.00000 0.00026 -0.00160 -0.00134 -3.13431 D2 0.00249 -0.00010 0.00031 -0.00511 -0.00481 -0.00232 D3 -0.01060 0.00006 -0.00003 0.00262 0.00259 -0.00801 D4 3.12486 -0.00004 0.00002 -0.00090 -0.00088 3.12398 D5 2.55126 -0.00027 0.00036 -0.02721 -0.02685 2.52441 D6 -0.60852 -0.00021 0.00007 -0.02310 -0.02304 -0.63155 D7 -0.57216 -0.00034 0.00064 -0.03126 -0.03062 -0.60278 D8 2.55125 -0.00027 0.00035 -0.02716 -0.02680 2.52445 D9 -3.13300 0.00000 0.00027 -0.00163 -0.00136 -3.13436 D10 0.00247 -0.00010 0.00031 -0.00513 -0.00483 -0.00235 D11 -0.01063 0.00006 -0.00003 0.00264 0.00262 -0.00801 D12 3.12484 -0.00004 0.00001 -0.00086 -0.00085 3.12399 Item Value Threshold Converged? Maximum Force 0.017666 0.000450 NO RMS Force 0.005070 0.000300 NO Maximum Displacement 0.096697 0.001800 NO RMS Displacement 0.037308 0.001200 NO Predicted change in Energy=-9.026492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882349 0.228808 -0.122366 2 6 0 -0.565810 1.511366 0.086552 3 6 0 0.017221 -0.911370 0.122339 4 1 0 -0.484311 -1.808846 0.488096 5 6 0 1.338239 -0.902004 -0.086557 6 1 0 1.972660 -1.757269 0.096312 7 1 0 -1.871899 -0.050105 -0.488088 8 1 0 -1.249944 2.327408 -0.096255 9 1 0 0.392611 1.831303 0.461435 10 1 0 1.872469 -0.044362 -0.461468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337460 0.000000 3 C 1.472791 2.492159 0.000000 4 H 2.164054 3.345397 1.091226 0.000000 5 C 2.492194 3.078916 1.337466 2.115248 0.000000 6 H 3.484738 4.138586 2.130719 2.488545 1.080467 7 H 1.091217 2.115248 2.164065 2.443666 3.345437 8 H 2.130711 1.080455 3.484706 4.246911 4.138585 9 H 2.129399 1.077714 2.788936 3.744381 2.943718 10 H 2.789020 2.943776 2.129432 3.093458 1.077733 6 7 8 9 10 6 H 0.000000 7 H 4.246948 0.000000 8 H 5.206423 2.488560 0.000000 9 H 3.937984 3.093429 1.804196 0.000000 10 H 1.804219 3.744467 3.938037 2.561220 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726084 0.554176 0.122891 2 6 0 -1.537076 -0.488748 -0.085430 3 6 0 0.726057 0.554173 -0.122878 4 1 0 1.119725 1.503808 -0.488925 5 6 0 1.537095 -0.488726 0.085427 6 1 0 2.601369 -0.457043 -0.098221 7 1 0 -1.119776 1.503808 0.488898 8 1 0 -2.601349 -0.457108 0.098156 9 1 0 -1.194879 -1.439351 -0.460561 10 1 0 1.194959 -1.439360 0.460592 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3141784 5.6236202 4.5673193 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 70.5644996544 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 -0.001605 0.000004 Ang= -0.18 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) = 0.465777323620E-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 0.003109446 0.002880602 0.000848457 2 6 -0.001272214 -0.005345848 -0.000714545 3 6 0.003530728 0.002346902 -0.000847678 4 1 -0.000897494 -0.000896323 0.000673623 5 6 -0.005496745 0.000010990 0.000713988 6 1 -0.000369614 0.000186288 -0.000091804 7 1 -0.001082779 -0.000665703 -0.000675287 8 1 0.000091055 -0.000398064 0.000089731 9 1 0.001396472 0.000692200 0.000403761 10 1 0.000991146 0.001188957 -0.000400246 ------------------------------------------------------------------- Cartesian Forces: Max 0.005496745 RMS 0.001901294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004840217 RMS 0.001551115 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= -6.16D-04 DEPred=-9.03D-04 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 8.4853D-01 2.7295D-01 Trust test= 6.83D-01 RLast= 9.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00875 0.01858 0.01860 0.02726 0.02727 Eigenvalues --- 0.02728 0.02731 0.15173 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16133 0.22000 0.22728 Eigenvalues --- 0.27432 0.28229 0.28626 0.29103 0.33778 Eigenvalues --- 0.34001 0.36016 0.54648 0.79163 RFO step: Lambda=-2.80343232D-05 EMin= 8.75291971D-03 Quartic linear search produced a step of -0.23671. Iteration 1 RMS(Cart)= 0.01037556 RMS(Int)= 0.00001739 Iteration 2 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52743 -0.00483 -0.00621 0.00069 -0.00552 2.52192 R2 2.78317 -0.00356 -0.00676 0.00003 -0.00674 2.77644 R3 2.06210 0.00138 0.00342 0.00216 0.00559 2.06769 R4 2.04176 -0.00037 0.00110 -0.00144 -0.00034 2.04142 R5 2.03659 0.00159 0.00492 0.00110 0.00602 2.04260 R6 2.06212 0.00138 0.00343 0.00215 0.00558 2.06770 R7 2.52744 -0.00484 -0.00623 0.00070 -0.00553 2.52191 R8 2.04179 -0.00038 0.00108 -0.00144 -0.00036 2.04143 R9 2.03662 0.00158 0.00489 0.00109 0.00598 2.04260 A1 2.17958 -0.00179 -0.00376 -0.00286 -0.00662 2.17296 A2 2.10840 0.00125 0.00085 0.00402 0.00487 2.11327 A3 1.99511 0.00055 0.00290 -0.00114 0.00176 1.99687 A4 2.15075 -0.00038 -0.00339 0.00087 -0.00251 2.14824 A5 2.15255 0.00042 -0.00051 0.00297 0.00246 2.15501 A6 1.97985 -0.00003 0.00390 -0.00383 0.00007 1.97992 A7 1.99509 0.00055 0.00288 -0.00111 0.00177 1.99686 A8 2.17963 -0.00180 -0.00374 -0.00289 -0.00663 2.17299 A9 2.10838 0.00125 0.00084 0.00403 0.00487 2.11326 A10 2.15074 -0.00038 -0.00340 0.00089 -0.00251 2.14823 A11 2.15257 0.00041 -0.00049 0.00294 0.00245 2.15502 A12 1.97984 -0.00003 0.00390 -0.00383 0.00007 1.97991 D1 -3.13431 0.00005 0.00032 0.00108 0.00140 -3.13292 D2 -0.00232 0.00011 0.00114 0.00200 0.00313 0.00081 D3 -0.00801 0.00009 -0.00061 0.00312 0.00251 -0.00550 D4 3.12398 0.00014 0.00021 0.00404 0.00425 3.12823 D5 2.52441 -0.00007 0.00636 -0.00818 -0.00182 2.52259 D6 -0.63155 -0.00004 0.00545 -0.00624 -0.00079 -0.63234 D7 -0.60278 -0.00011 0.00725 -0.01014 -0.00289 -0.60567 D8 2.52445 -0.00007 0.00634 -0.00821 -0.00186 2.52258 D9 -3.13436 0.00005 0.00032 0.00112 0.00144 -3.13292 D10 -0.00235 0.00011 0.00114 0.00201 0.00315 0.00080 D11 -0.00801 0.00009 -0.00062 0.00313 0.00251 -0.00551 D12 3.12399 0.00014 0.00020 0.00401 0.00422 3.12821 Item Value Threshold Converged? Maximum Force 0.004840 0.000450 NO RMS Force 0.001551 0.000300 NO Maximum Displacement 0.024631 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-7.750047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882904 0.225796 -0.123582 2 6 0 -0.559448 1.503413 0.086339 3 6 0 0.014165 -0.911220 0.123579 4 1 0 -0.487312 -1.811001 0.492560 5 6 0 1.331978 -0.893967 -0.086337 6 1 0 1.969395 -1.746837 0.096167 7 1 0 -1.874674 -0.052531 -0.492561 8 1 0 -1.240560 2.321811 -0.096152 9 1 0 0.403503 1.820793 0.460955 10 1 0 1.864745 -0.031328 -0.460970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334540 0.000000 3 C 1.469227 2.482111 0.000000 4 H 2.164409 3.339994 1.094181 0.000000 5 C 2.482128 3.058552 1.334538 2.117992 0.000000 6 H 3.474936 4.118163 2.126483 2.489308 1.080276 7 H 1.094175 2.117996 2.164414 2.446927 3.340007 8 H 2.126487 1.080273 3.474925 4.241945 4.118164 9 H 2.130855 1.080898 2.780163 3.739583 2.920876 10 H 2.780202 2.920906 2.130858 3.099779 1.080896 6 7 8 9 10 6 H 0.000000 7 H 4.241950 0.000000 8 H 5.186009 2.489324 0.000000 9 H 3.913192 3.099778 1.806746 0.000000 10 H 1.806744 3.739613 3.913218 2.532889 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724150 0.555736 0.123581 2 6 0 -1.526833 -0.489554 -0.086339 3 6 0 0.724138 0.555729 -0.123579 4 1 0 1.119924 1.506748 -0.492560 5 6 0 1.526840 -0.489545 0.086337 6 1 0 2.591224 -0.461704 -0.096167 7 1 0 -1.119940 1.506748 0.492561 8 1 0 -2.591218 -0.461739 0.096152 9 1 0 -1.179554 -1.442130 -0.460955 10 1 0 1.179595 -1.442124 0.460970 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2087687 5.6859032 4.6046290 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 70.6409527645 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000312 0.000003 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464944185547E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 -0.000216015 0.000775349 -0.000153935 2 6 -0.000165177 -0.000800433 -0.000045818 3 6 0.000698472 -0.000395971 0.000154750 4 1 -0.000029234 0.000123822 0.000106630 5 6 -0.000815460 0.000025215 0.000044771 6 1 0.000113890 0.000157948 -0.000117824 7 1 0.000111831 -0.000057933 -0.000106723 8 1 0.000179428 0.000074450 0.000117841 9 1 -0.000046736 0.000185010 -0.000000067 10 1 0.000169001 -0.000087456 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815460 RMS 0.000311377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514454 RMS 0.000179792 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= -8.33D-05 DEPred=-7.75D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6752D-02 Trust test= 1.08D+00 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01861 0.01865 0.02708 0.02727 Eigenvalues --- 0.02727 0.02737 0.14880 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16187 0.21704 0.22000 Eigenvalues --- 0.27744 0.28229 0.28665 0.29103 0.33670 Eigenvalues --- 0.34001 0.37328 0.54648 0.74880 RFO step: Lambda=-1.12735369D-05 EMin= 8.55898512D-03 Quartic linear search produced a step of 0.06233. Iteration 1 RMS(Cart)= 0.00810913 RMS(Int)= 0.00002940 Iteration 2 RMS(Cart)= 0.00004871 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52192 -0.00051 -0.00034 -0.00070 -0.00104 2.52087 R2 2.77644 0.00025 -0.00042 0.00118 0.00076 2.77719 R3 2.06769 -0.00005 0.00035 -0.00038 -0.00003 2.06766 R4 2.04142 -0.00008 -0.00002 -0.00032 -0.00034 2.04108 R5 2.04260 0.00001 0.00038 -0.00022 0.00015 2.04276 R6 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R7 2.52191 -0.00051 -0.00034 -0.00070 -0.00104 2.52087 R8 2.04143 -0.00008 -0.00002 -0.00032 -0.00034 2.04109 R9 2.04260 0.00001 0.00037 -0.00022 0.00016 2.04275 A1 2.17296 -0.00021 -0.00041 -0.00088 -0.00129 2.17168 A2 2.11327 0.00019 0.00030 0.00107 0.00138 2.11464 A3 1.99687 0.00002 0.00011 -0.00021 -0.00010 1.99678 A4 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A5 2.15501 0.00012 0.00015 0.00084 0.00099 2.15600 A6 1.97992 -0.00027 0.00000 -0.00208 -0.00207 1.97784 A7 1.99686 0.00002 0.00011 -0.00020 -0.00009 1.99677 A8 2.17299 -0.00022 -0.00041 -0.00089 -0.00131 2.17169 A9 2.11326 0.00019 0.00030 0.00108 0.00138 2.11464 A10 2.14823 0.00016 -0.00016 0.00124 0.00108 2.14931 A11 2.15502 0.00012 0.00015 0.00083 0.00098 2.15600 A12 1.97991 -0.00027 0.00000 -0.00207 -0.00207 1.97784 D1 -3.13292 0.00005 0.00009 0.00202 0.00211 -3.13081 D2 0.00081 0.00001 0.00020 0.00039 0.00058 0.00140 D3 -0.00550 0.00003 0.00016 0.00104 0.00119 -0.00431 D4 3.12823 -0.00001 0.00026 -0.00060 -0.00033 3.12790 D5 2.52259 -0.00012 -0.00011 -0.01505 -0.01516 2.50743 D6 -0.63234 -0.00014 -0.00005 -0.01595 -0.01600 -0.64834 D7 -0.60567 -0.00011 -0.00018 -0.01413 -0.01432 -0.61999 D8 2.52258 -0.00012 -0.00012 -0.01503 -0.01515 2.50743 D9 -3.13292 0.00005 0.00009 0.00200 0.00209 -3.13082 D10 0.00080 0.00001 0.00020 0.00040 0.00060 0.00139 D11 -0.00551 0.00003 0.00016 0.00104 0.00120 -0.00431 D12 3.12821 -0.00001 0.00026 -0.00056 -0.00030 3.12791 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.021349 0.001800 NO RMS Displacement 0.008112 0.001200 NO Predicted change in Energy=-5.953616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881881 0.226198 -0.126575 2 6 0 -0.560585 1.502885 0.088751 3 6 0 0.014790 -0.910332 0.126570 4 1 0 -0.486741 -1.806607 0.503858 5 6 0 1.331195 -0.894957 -0.088755 6 1 0 1.969774 -1.746304 0.095718 7 1 0 -1.870263 -0.052994 -0.503853 8 1 0 -1.239957 2.322050 -0.095706 9 1 0 0.398983 1.820683 0.471831 10 1 0 1.863573 -0.035692 -0.471838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333989 0.000000 3 C 1.469627 2.481149 0.000000 4 H 2.164689 3.336241 1.094161 0.000000 5 C 2.481154 3.059408 1.333988 2.118298 0.000000 6 H 3.474496 4.118251 2.126444 2.490920 1.080096 7 H 1.094159 2.118300 2.164690 2.450464 3.336246 8 H 2.126445 1.080095 3.474492 4.239414 4.118253 9 H 2.130983 1.080980 2.779435 3.734002 2.925402 10 H 2.779445 2.925409 2.130983 3.100339 1.080979 6 7 8 9 10 6 H 0.000000 7 H 4.239418 0.000000 8 H 5.185608 2.490924 0.000000 9 H 3.915641 3.100339 1.805435 0.000000 10 H 1.805434 3.734013 3.915652 2.545912 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723780 0.554628 0.126872 2 6 0 -1.527163 -0.488386 -0.088124 3 6 0 0.723776 0.554626 -0.126869 4 1 0 1.116626 1.503515 -0.504319 5 6 0 1.527165 -0.488383 0.088125 6 1 0 2.590998 -0.462401 -0.096785 7 1 0 -1.116632 1.503517 0.504311 8 1 0 -2.590997 -0.462408 0.096771 9 1 0 -1.182469 -1.438568 -0.471346 10 1 0 1.182481 -1.438565 0.471350 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2313355 5.6808894 4.6083190 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 70.6436757500 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000001 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) = 0.464844302345E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 -0.000251256 0.000126253 -0.000087903 2 6 -0.000036302 -0.000128761 0.000149048 3 6 0.000062825 -0.000275147 0.000088581 4 1 0.000003714 0.000131521 0.000109004 5 6 -0.000132751 -0.000005502 -0.000148370 6 1 0.000115712 0.000021366 -0.000006145 7 1 0.000128258 -0.000027067 -0.000109444 8 1 0.000047564 0.000107914 0.000005696 9 1 0.000000015 0.000063860 -0.000022784 10 1 0.000062221 -0.000014437 0.000022319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275147 RMS 0.000107924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189397 RMS 0.000078055 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= -9.99D-06 DEPred=-5.95D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2749D-02 Trust test= 1.68D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00206 0.01862 0.01923 0.02715 0.02727 Eigenvalues --- 0.02727 0.02976 0.14415 0.15999 0.16000 Eigenvalues --- 0.16000 0.16180 0.16474 0.21775 0.22000 Eigenvalues --- 0.27809 0.28229 0.28760 0.29103 0.34000 Eigenvalues --- 0.34438 0.37507 0.54648 0.91007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.76310415D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.14649 -2.14649 Iteration 1 RMS(Cart)= 0.03212125 RMS(Int)= 0.00045417 Iteration 2 RMS(Cart)= 0.00067171 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52087 0.00007 -0.00224 0.00037 -0.00187 2.51900 R2 2.77719 0.00019 0.00162 0.00016 0.00178 2.77897 R3 2.06766 -0.00007 -0.00006 -0.00035 -0.00042 2.06724 R4 2.04108 0.00005 -0.00073 0.00040 -0.00033 2.04076 R5 2.04276 0.00001 0.00033 0.00032 0.00065 2.04341 R6 2.06766 -0.00007 -0.00008 -0.00036 -0.00044 2.06723 R7 2.52087 0.00007 -0.00223 0.00037 -0.00186 2.51901 R8 2.04109 0.00005 -0.00073 0.00040 -0.00033 2.04075 R9 2.04275 0.00001 0.00033 0.00032 0.00066 2.04341 A1 2.17168 -0.00009 -0.00276 -0.00116 -0.00393 2.16775 A2 2.11464 0.00010 0.00295 0.00162 0.00458 2.11922 A3 1.99678 -0.00001 -0.00021 -0.00042 -0.00063 1.99615 A4 2.14931 0.00010 0.00230 0.00111 0.00341 2.15272 A5 2.15600 0.00001 0.00212 -0.00001 0.00211 2.15811 A6 1.97784 -0.00011 -0.00445 -0.00106 -0.00551 1.97234 A7 1.99677 -0.00001 -0.00019 -0.00042 -0.00060 1.99617 A8 2.17169 -0.00009 -0.00281 -0.00117 -0.00398 2.16771 A9 2.11464 0.00010 0.00297 0.00163 0.00460 2.11924 A10 2.14931 0.00010 0.00232 0.00111 0.00342 2.15273 A11 2.15600 0.00001 0.00211 -0.00001 0.00209 2.15809 A12 1.97784 -0.00011 -0.00444 -0.00106 -0.00550 1.97234 D1 -3.13081 -0.00002 0.00452 -0.00447 0.00005 -3.13076 D2 0.00140 0.00001 0.00125 0.00124 0.00249 0.00389 D3 -0.00431 -0.00001 0.00256 -0.00080 0.00176 -0.00255 D4 3.12790 0.00003 -0.00071 0.00491 0.00420 3.13210 D5 2.50743 -0.00012 -0.03255 -0.02948 -0.06203 2.44540 D6 -0.64834 -0.00010 -0.03434 -0.02607 -0.06041 -0.70875 D7 -0.61999 -0.00013 -0.03073 -0.03295 -0.06368 -0.68366 D8 2.50743 -0.00012 -0.03252 -0.02954 -0.06206 2.44538 D9 -3.13082 -0.00002 0.00450 -0.00440 0.00010 -3.13072 D10 0.00139 0.00001 0.00128 0.00123 0.00250 0.00390 D11 -0.00431 -0.00001 0.00257 -0.00079 0.00178 -0.00253 D12 3.12791 0.00003 -0.00065 0.00484 0.00419 3.13209 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.083816 0.001800 NO RMS Displacement 0.032158 0.001200 NO Predicted change in Energy=-1.647554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878042 0.227575 -0.136285 2 6 0 -0.566279 1.501745 0.100748 3 6 0 0.017014 -0.906947 0.136308 4 1 0 -0.483619 -1.788075 0.548209 5 6 0 1.328752 -0.900238 -0.100743 6 1 0 1.971795 -1.745260 0.095874 7 1 0 -1.851484 -0.054266 -0.548206 8 1 0 -1.238467 2.323765 -0.095918 9 1 0 0.380696 1.819907 0.514602 10 1 0 1.858522 -0.053278 -0.514588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333000 0.000000 3 C 1.470569 2.478566 0.000000 4 H 2.164936 3.321140 1.093930 0.000000 5 C 2.478541 3.066148 1.333002 2.119925 0.000000 6 H 3.473838 4.121272 2.127339 2.497098 1.079919 7 H 1.093939 2.119920 2.164927 2.465619 3.321113 8 H 2.127334 1.079922 3.473854 4.229885 4.121266 9 H 2.131572 1.081325 2.776888 3.710216 2.945616 10 H 2.776829 2.945572 2.131565 3.102367 1.081326 6 7 8 9 10 6 H 0.000000 7 H 4.229866 0.000000 8 H 5.186476 2.497075 0.000000 9 H 3.926493 3.102372 1.802303 0.000000 10 H 1.802303 3.710158 3.926444 2.598466 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722031 0.550325 0.138922 2 6 0 -1.530123 -0.483636 -0.095176 3 6 0 0.722050 0.550334 -0.138930 4 1 0 1.102227 1.489134 -0.552212 5 6 0 1.530111 -0.483652 0.095175 6 1 0 2.591095 -0.465104 -0.105306 7 1 0 -1.102194 1.489127 0.552236 8 1 0 -2.591101 -0.465057 0.105353 9 1 0 -1.194876 -1.424157 -0.510259 10 1 0 1.194812 -1.424165 0.510238 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3205326 5.6527633 4.6182992 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 70.6395928731 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000614 0.000004 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) = 0.464652141295E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000109882 -0.000776178 -0.000178228 2 6 0.000262519 0.001112336 0.000187227 3 6 -0.000774705 0.000080595 0.000176290 4 1 0.000095394 0.000017233 -0.000007944 5 6 0.001141190 -0.000004305 -0.000188021 6 1 -0.000075978 -0.000269800 0.000087835 7 1 0.000041188 0.000089773 0.000009257 8 1 -0.000279479 -0.000011743 -0.000086785 9 1 -0.000006232 -0.000301836 0.000036210 10 1 -0.000294016 0.000063925 -0.000035840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141190 RMS 0.000380290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782381 RMS 0.000240489 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= -1.92D-05 DEPred=-1.65D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7513D-01 Trust test= 1.17D+00 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.01865 0.01951 0.02727 0.02727 Eigenvalues --- 0.02747 0.03050 0.15611 0.15999 0.16000 Eigenvalues --- 0.16000 0.16162 0.18492 0.22000 0.22468 Eigenvalues --- 0.27784 0.28229 0.28781 0.29104 0.34000 Eigenvalues --- 0.35078 0.39075 0.54648 0.81376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.82915434D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14630 0.01321 -0.15951 Iteration 1 RMS(Cart)= 0.01710883 RMS(Int)= 0.00012138 Iteration 2 RMS(Cart)= 0.00018748 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51900 0.00078 -0.00044 0.00065 0.00021 2.51921 R2 2.77897 0.00015 0.00038 0.00035 0.00073 2.77970 R3 2.06724 -0.00006 -0.00007 -0.00018 -0.00025 2.06699 R4 2.04076 0.00018 -0.00010 0.00029 0.00019 2.04095 R5 2.04341 -0.00008 0.00012 -0.00011 0.00001 2.04342 R6 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R7 2.51901 0.00078 -0.00044 0.00065 0.00021 2.51922 R8 2.04075 0.00018 -0.00010 0.00029 0.00019 2.04094 R9 2.04341 -0.00008 0.00012 -0.00011 0.00001 2.04342 A1 2.16775 0.00020 -0.00078 -0.00011 -0.00089 2.16686 A2 2.11922 -0.00018 0.00089 0.00016 0.00105 2.12027 A3 1.99615 -0.00002 -0.00011 -0.00008 -0.00018 1.99596 A4 2.15272 -0.00012 0.00067 -0.00013 0.00054 2.15326 A5 2.15811 -0.00024 0.00047 -0.00090 -0.00043 2.15768 A6 1.97234 0.00035 -0.00114 0.00101 -0.00013 1.97221 A7 1.99617 -0.00003 -0.00010 -0.00008 -0.00018 1.99598 A8 2.16771 0.00021 -0.00079 -0.00009 -0.00089 2.16682 A9 2.11924 -0.00018 0.00089 0.00015 0.00105 2.12029 A10 2.15273 -0.00012 0.00067 -0.00013 0.00054 2.15327 A11 2.15809 -0.00023 0.00046 -0.00089 -0.00043 2.15766 A12 1.97234 0.00035 -0.00113 0.00101 -0.00013 1.97222 D1 -3.13076 0.00004 0.00034 0.00262 0.00297 -3.12779 D2 0.00389 -0.00003 0.00046 -0.00026 0.00020 0.00409 D3 -0.00255 0.00000 0.00045 0.00039 0.00083 -0.00171 D4 3.13210 -0.00007 0.00056 -0.00249 -0.00193 3.13017 D5 2.44540 -0.00007 -0.01149 -0.01949 -0.03098 2.41441 D6 -0.70875 -0.00011 -0.01139 -0.02156 -0.03295 -0.74170 D7 -0.68366 -0.00003 -0.01160 -0.01740 -0.02900 -0.71266 D8 2.44538 -0.00007 -0.01150 -0.01946 -0.03096 2.41442 D9 -3.13072 0.00004 0.00035 0.00259 0.00294 -3.12779 D10 0.00390 -0.00003 0.00046 -0.00025 0.00021 0.00411 D11 -0.00253 0.00000 0.00045 0.00038 0.00083 -0.00170 D12 3.13209 -0.00007 0.00056 -0.00246 -0.00190 3.13019 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.043568 0.001800 NO RMS Displacement 0.017127 0.001200 NO Predicted change in Energy=-4.867025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874673 0.229131 -0.141806 2 6 0 -0.570019 1.503045 0.106203 3 6 0 0.019310 -0.904033 0.141817 4 1 0 -0.481123 -1.777377 0.569873 5 6 0 1.329146 -0.904181 -0.106208 6 1 0 1.971972 -1.748225 0.095805 7 1 0 -1.840505 -0.054326 -0.569864 8 1 0 -1.241313 2.324626 -0.095833 9 1 0 0.369115 1.821086 0.537657 10 1 0 1.856979 -0.064816 -0.537643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333109 0.000000 3 C 1.470955 2.478428 0.000000 4 H 2.165051 3.314221 1.093798 0.000000 5 C 2.478403 3.073546 1.333111 2.120526 0.000000 6 H 3.474159 4.127055 2.127831 2.498652 1.080020 7 H 1.093807 2.120520 2.165042 2.473020 3.314200 8 H 2.127825 1.080023 3.474175 4.224629 4.127053 9 H 2.131432 1.081330 2.775847 3.697686 2.960288 10 H 2.775791 2.960244 2.131426 3.102608 1.081332 6 7 8 9 10 6 H 0.000000 7 H 4.224617 0.000000 8 H 5.191343 2.498630 0.000000 9 H 3.937558 3.102611 1.802316 0.000000 10 H 1.802317 3.697639 3.937517 2.631850 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720917 0.547208 0.145578 2 6 0 -1.533638 -0.481014 -0.098193 3 6 0 0.720934 0.547219 -0.145582 4 1 0 1.094384 1.481040 -0.575590 5 6 0 1.533628 -0.481027 0.098195 6 1 0 2.593362 -0.462913 -0.109356 7 1 0 -1.094358 1.481038 0.575598 8 1 0 -2.593370 -0.462864 0.109382 9 1 0 -1.203901 -1.415304 -0.531381 10 1 0 1.203842 -1.415314 0.531355 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3992898 5.6268825 4.6180146 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 70.6247281261 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000434 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464586380553E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-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 0.000051968 -0.000553581 0.000099089 2 6 0.000126441 0.000821931 0.000283432 3 6 -0.000519625 0.000186513 -0.000100492 4 1 0.000094399 0.000012084 0.000049195 5 6 0.000827045 -0.000068082 -0.000281812 6 1 -0.000140144 -0.000196143 0.000170727 7 1 0.000036046 0.000089996 -0.000048821 8 1 -0.000222382 -0.000091220 -0.000170677 9 1 0.000037259 -0.000308716 -0.000049314 10 1 -0.000291006 0.000107216 0.000048674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827045 RMS 0.000292627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401650 RMS 0.000169131 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= -6.58D-06 DEPred=-4.87D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 8.4853D-01 1.8678D-01 Trust test= 1.35D+00 RLast= 6.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01866 0.02043 0.02727 0.02727 Eigenvalues --- 0.02735 0.03754 0.15787 0.15999 0.16000 Eigenvalues --- 0.16000 0.16195 0.18807 0.21855 0.22001 Eigenvalues --- 0.27463 0.28229 0.28778 0.29104 0.34000 Eigenvalues --- 0.34611 0.40506 0.54648 0.76921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.88753617D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74730 -0.40307 -1.68089 1.33666 Iteration 1 RMS(Cart)= 0.01707220 RMS(Int)= 0.00011929 Iteration 2 RMS(Cart)= 0.00016370 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51921 0.00040 0.00090 -0.00056 0.00035 2.51956 R2 2.77970 -0.00007 0.00015 0.00023 0.00037 2.78008 R3 2.06699 -0.00004 -0.00029 0.00014 -0.00015 2.06685 R4 2.04095 0.00010 0.00048 -0.00027 0.00021 2.04116 R5 2.04342 -0.00008 0.00003 -0.00027 -0.00024 2.04318 R6 2.06698 -0.00003 -0.00029 0.00015 -0.00014 2.06684 R7 2.51922 0.00040 0.00090 -0.00056 0.00035 2.51956 R8 2.04094 0.00010 0.00048 -0.00027 0.00021 2.04116 R9 2.04342 -0.00008 0.00003 -0.00027 -0.00024 2.04318 A1 2.16686 0.00015 -0.00029 -0.00004 -0.00034 2.16652 A2 2.12027 -0.00016 0.00052 -0.00034 0.00017 2.12044 A3 1.99596 0.00001 -0.00022 0.00040 0.00018 1.99614 A4 2.15326 -0.00016 0.00014 -0.00089 -0.00075 2.15251 A5 2.15768 -0.00023 -0.00092 -0.00081 -0.00172 2.15595 A6 1.97221 0.00039 0.00078 0.00170 0.00248 1.97469 A7 1.99598 0.00000 -0.00023 0.00039 0.00016 1.99615 A8 2.16682 0.00016 -0.00028 -0.00003 -0.00032 2.16651 A9 2.12029 -0.00016 0.00051 -0.00035 0.00016 2.12045 A10 2.15327 -0.00016 0.00014 -0.00090 -0.00076 2.15252 A11 2.15766 -0.00023 -0.00091 -0.00080 -0.00171 2.15595 A12 1.97222 0.00039 0.00078 0.00170 0.00248 1.97470 D1 -3.12779 -0.00007 -0.00058 -0.00028 -0.00086 -3.12865 D2 0.00409 0.00001 0.00023 0.00024 0.00046 0.00455 D3 -0.00171 -0.00003 -0.00037 0.00043 0.00006 -0.00165 D4 3.13017 0.00005 0.00044 0.00094 0.00139 3.13156 D5 2.41441 -0.00004 -0.02424 -0.00792 -0.03215 2.38226 D6 -0.74170 -0.00001 -0.02404 -0.00724 -0.03128 -0.77298 D7 -0.71266 -0.00007 -0.02445 -0.00857 -0.03302 -0.74568 D8 2.41442 -0.00004 -0.02425 -0.00790 -0.03215 2.38227 D9 -3.12779 -0.00007 -0.00057 -0.00030 -0.00087 -3.12866 D10 0.00411 0.00001 0.00022 0.00023 0.00045 0.00456 D11 -0.00170 -0.00003 -0.00037 0.00043 0.00006 -0.00164 D12 3.13019 0.00004 0.00043 0.00096 0.00138 3.13158 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.042625 0.001800 NO RMS Displacement 0.017086 0.001200 NO Predicted change in Energy=-3.621714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871258 0.230843 -0.146197 2 6 0 -0.574076 1.504527 0.112809 3 6 0 0.021774 -0.901097 0.146200 4 1 0 -0.477360 -1.766401 0.591566 5 6 0 1.329648 -0.908467 -0.112814 6 1 0 1.971437 -1.751589 0.096804 7 1 0 -1.828967 -0.053223 -0.591557 8 1 0 -1.244709 2.324893 -0.096814 9 1 0 0.357876 1.821231 0.560204 10 1 0 1.854523 -0.075788 -0.560199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333294 0.000000 3 C 1.471153 2.478544 0.000000 4 H 2.165280 3.307194 1.093726 0.000000 5 C 2.478534 3.081819 1.333295 2.120727 0.000000 6 H 3.474191 4.133060 2.127666 2.498323 1.080133 7 H 1.093730 2.120723 2.165276 2.482258 3.307187 8 H 2.127663 1.080134 3.474197 4.219168 4.133060 9 H 2.130518 1.081203 2.774064 3.683708 2.974650 10 H 2.774041 2.974631 2.130517 3.102002 1.081204 6 7 8 9 10 6 H 0.000000 7 H 4.219166 0.000000 8 H 5.196036 2.498312 0.000000 9 H 3.947576 3.102002 1.803782 0.000000 10 H 1.803783 3.683692 3.947560 2.663444 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719815 0.543958 0.151443 2 6 0 -1.537557 -0.478260 -0.101619 3 6 0 0.719822 0.543963 -0.151443 4 1 0 1.086748 1.471787 -0.599491 5 6 0 1.537553 -0.478264 0.101621 6 1 0 2.595438 -0.459903 -0.115706 7 1 0 -1.086740 1.471786 0.599489 8 1 0 -2.595442 -0.459882 0.115712 9 1 0 -1.212222 -1.406083 -0.551397 10 1 0 1.212197 -1.406089 0.551384 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4907061 5.5993902 4.6172466 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 70.6108935221 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000440 -0.000002 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464531646210E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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 0.000143447 -0.000266758 0.000064173 2 6 0.000051674 0.000305878 0.000100413 3 6 -0.000222292 0.000204734 -0.000064669 4 1 0.000016577 0.000001888 0.000009982 5 6 0.000308174 -0.000020454 -0.000099034 6 1 -0.000112263 -0.000073767 0.000069749 7 1 0.000006673 0.000016016 -0.000010182 8 1 -0.000097385 -0.000092169 -0.000069968 9 1 0.000034168 -0.000140558 -0.000014931 10 1 -0.000128773 0.000065191 0.000014466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308174 RMS 0.000128015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000234578 RMS 0.000076577 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= -5.47D-06 DEPred=-3.62D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 8.4853D-01 1.9355D-01 Trust test= 1.51D+00 RLast= 6.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.01866 0.02053 0.02726 0.02727 Eigenvalues --- 0.02728 0.03835 0.11385 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16309 0.21533 0.22000 Eigenvalues --- 0.27370 0.28229 0.28798 0.29104 0.34000 Eigenvalues --- 0.34523 0.39559 0.54648 0.78573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.90272978D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54575 -0.70075 -0.01773 0.38523 -0.21250 Iteration 1 RMS(Cart)= 0.00342670 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R2 2.78008 -0.00023 -0.00006 -0.00066 -0.00072 2.77936 R3 2.06685 -0.00001 0.00002 0.00001 0.00004 2.06689 R4 2.04116 0.00000 0.00007 -0.00007 0.00000 2.04116 R5 2.04318 -0.00002 -0.00021 0.00011 -0.00011 2.04307 R6 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R7 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R8 2.04116 0.00000 0.00007 -0.00007 0.00000 2.04116 R9 2.04318 -0.00002 -0.00021 0.00010 -0.00011 2.04307 A1 2.16652 0.00004 0.00036 -0.00012 0.00024 2.16676 A2 2.12044 -0.00004 -0.00057 0.00030 -0.00026 2.12018 A3 1.99614 -0.00001 0.00021 -0.00018 0.00003 1.99617 A4 2.15251 -0.00011 -0.00085 -0.00026 -0.00112 2.15139 A5 2.15595 -0.00009 -0.00103 -0.00002 -0.00104 2.15491 A6 1.97469 0.00020 0.00189 0.00028 0.00216 1.97686 A7 1.99615 -0.00001 0.00020 -0.00018 0.00002 1.99617 A8 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A9 2.12045 -0.00004 -0.00057 0.00030 -0.00027 2.12018 A10 2.15252 -0.00011 -0.00086 -0.00026 -0.00112 2.15139 A11 2.15595 -0.00009 -0.00102 -0.00002 -0.00104 2.15491 A12 1.97470 0.00020 0.00188 0.00028 0.00216 1.97686 D1 -3.12865 -0.00002 -0.00049 0.00033 -0.00016 -3.12882 D2 0.00455 0.00001 -0.00008 0.00042 0.00033 0.00488 D3 -0.00165 -0.00001 -0.00014 -0.00001 -0.00016 -0.00181 D4 3.13156 0.00002 0.00026 0.00008 0.00034 3.13190 D5 2.38226 -0.00001 -0.00525 -0.00103 -0.00628 2.37598 D6 -0.77298 0.00000 -0.00493 -0.00137 -0.00630 -0.77927 D7 -0.74568 -0.00001 -0.00557 -0.00071 -0.00629 -0.75196 D8 2.38227 -0.00001 -0.00525 -0.00105 -0.00630 2.37597 D9 -3.12866 -0.00002 -0.00050 0.00036 -0.00015 -3.12880 D10 0.00456 0.00001 -0.00009 0.00041 0.00032 0.00488 D11 -0.00164 -0.00001 -0.00015 -0.00001 -0.00016 -0.00180 D12 3.13158 0.00001 0.00026 0.00004 0.00031 3.13188 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008321 0.001800 NO RMS Displacement 0.003427 0.001200 NO Predicted change in Energy=-7.293671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870152 0.231282 -0.146932 2 6 0 -0.574825 1.505103 0.114256 3 6 0 0.022463 -0.900111 0.146939 4 1 0 -0.476416 -1.763908 0.595563 5 6 0 1.330037 -0.909322 -0.114253 6 1 0 1.970536 -1.752963 0.097222 7 1 0 -1.826325 -0.052888 -0.595561 8 1 0 -1.246251 2.324341 -0.097231 9 1 0 0.355882 1.821097 0.564600 10 1 0 1.853938 -0.077703 -0.564602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333438 0.000000 3 C 1.470773 2.478483 0.000000 4 H 2.164973 3.305718 1.093749 0.000000 5 C 2.478483 3.083855 1.333438 2.120714 0.000000 6 H 3.473664 4.134506 2.127161 2.497205 1.080134 7 H 1.093749 2.120714 2.164974 2.483670 3.305716 8 H 2.127161 1.080134 3.473665 4.217391 4.134504 9 H 2.130011 1.081146 2.773190 3.680481 2.977416 10 H 2.773190 2.977417 2.130011 3.101583 1.081146 6 7 8 9 10 6 H 0.000000 7 H 4.217387 0.000000 8 H 5.197108 2.497206 0.000000 9 H 3.949615 3.101583 1.805022 0.000000 10 H 1.805022 3.680476 3.949610 2.669215 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719396 0.543121 0.152520 2 6 0 -1.538529 -0.477728 -0.102324 3 6 0 0.719396 0.543120 -0.152522 4 1 0 1.085055 1.469810 -0.603994 5 6 0 1.538528 -0.477729 0.102322 6 1 0 2.595903 -0.458029 -0.117361 7 1 0 -1.085052 1.469808 0.604001 8 1 0 -2.595901 -0.458031 0.117372 9 1 0 -1.213643 -1.404132 -0.555203 10 1 0 1.213641 -1.404132 0.555204 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170955 5.5936105 4.6171823 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 70.6098599964 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000099 -0.000001 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) = 0.464522575523E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 0.000001379 0.000038197 0.000021555 2 6 -0.000002053 0.000003884 0.000001883 3 6 0.000036904 -0.000007834 -0.000021791 4 1 -0.000000908 -0.000006115 0.000009033 5 6 0.000003293 -0.000003202 -0.000002910 6 1 -0.000017450 0.000000355 0.000006415 7 1 -0.000006235 0.000000485 -0.000008654 8 1 -0.000003918 -0.000017127 -0.000005976 9 1 0.000002273 -0.000014325 -0.000004694 10 1 -0.000013285 0.000005682 0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038197 RMS 0.000013251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028875 RMS 0.000010558 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 1 2 3 4 5 6 7 8 9 DE= -9.07D-07 DEPred=-7.29D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.32D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01866 0.02068 0.02727 0.02727 Eigenvalues --- 0.02744 0.03927 0.08723 0.15858 0.15999 Eigenvalues --- 0.16000 0.16000 0.16368 0.21616 0.22000 Eigenvalues --- 0.27360 0.28229 0.28843 0.29104 0.34000 Eigenvalues --- 0.34920 0.39268 0.54648 0.77708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.62982767D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00567 0.02973 -0.09319 0.04980 0.00798 Iteration 1 RMS(Cart)= 0.00059922 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R2 2.77936 0.00001 -0.00005 0.00006 0.00002 2.77938 R3 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R4 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R5 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R6 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R7 2.51983 -0.00003 0.00002 -0.00003 -0.00002 2.51981 R8 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R9 2.04307 0.00000 -0.00002 0.00000 -0.00002 2.04305 A1 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A2 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A3 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A4 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A5 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A6 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 A7 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A8 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A9 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A10 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A11 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A12 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 D1 -3.12882 0.00000 -0.00020 0.00009 -0.00012 -3.12893 D2 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D3 -0.00181 0.00000 -0.00006 0.00014 0.00008 -0.00173 D4 3.13190 0.00001 0.00013 -0.00001 0.00012 3.13202 D5 2.37598 0.00000 0.00111 -0.00007 0.00104 2.37702 D6 -0.77927 0.00001 0.00124 0.00000 0.00124 -0.77803 D7 -0.75196 0.00000 0.00098 -0.00011 0.00087 -0.75110 D8 2.37597 0.00000 0.00111 -0.00005 0.00106 2.37703 D9 -3.12880 -0.00001 -0.00020 0.00006 -0.00014 -3.12895 D10 0.00488 0.00000 -0.00001 -0.00005 -0.00007 0.00481 D11 -0.00180 0.00000 -0.00006 0.00013 0.00007 -0.00173 D12 3.13188 0.00001 0.00013 0.00002 0.00014 3.13203 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001504 0.001800 YES RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-1.316367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0811 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R7 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1461 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.4772 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.3719 -DE/DX = 0.0 ! ! A4 A(1,2,8) 123.2658 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.4672 -DE/DX = 0.0 ! ! A6 A(8,2,9) 113.2656 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.3719 -DE/DX = 0.0 ! ! A8 A(1,3,5) 124.1461 -DE/DX = 0.0 ! ! A9 A(4,3,5) 121.4772 -DE/DX = 0.0 ! ! A10 A(3,5,6) 123.2658 -DE/DX = 0.0 ! ! A11 A(3,5,10) 123.4672 -DE/DX = 0.0 ! ! A12 A(6,5,10) 113.2657 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.2681 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 0.2798 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.1034 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 179.4445 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 136.1335 -DE/DX = 0.0 ! ! D6 D(2,1,3,5) -44.6492 -DE/DX = 0.0 ! ! D7 D(7,1,3,4) -43.0844 -DE/DX = 0.0 ! ! D8 D(7,1,3,5) 136.1329 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.2673 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) 0.2796 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.1032 -DE/DX = 0.0 ! ! D12 D(4,3,5,10) 179.4437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870152 0.231282 -0.146932 2 6 0 -0.574825 1.505103 0.114256 3 6 0 0.022463 -0.900111 0.146939 4 1 0 -0.476416 -1.763908 0.595563 5 6 0 1.330037 -0.909322 -0.114253 6 1 0 1.970536 -1.752963 0.097222 7 1 0 -1.826325 -0.052888 -0.595561 8 1 0 -1.246251 2.324341 -0.097231 9 1 0 0.355882 1.821097 0.564600 10 1 0 1.853938 -0.077703 -0.564602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333438 0.000000 3 C 1.470773 2.478483 0.000000 4 H 2.164973 3.305718 1.093749 0.000000 5 C 2.478483 3.083855 1.333438 2.120714 0.000000 6 H 3.473664 4.134506 2.127161 2.497205 1.080134 7 H 1.093749 2.120714 2.164974 2.483670 3.305716 8 H 2.127161 1.080134 3.473665 4.217391 4.134504 9 H 2.130011 1.081146 2.773190 3.680481 2.977416 10 H 2.773190 2.977417 2.130011 3.101583 1.081146 6 7 8 9 10 6 H 0.000000 7 H 4.217387 0.000000 8 H 5.197108 2.497206 0.000000 9 H 3.949615 3.101583 1.805022 0.000000 10 H 1.805022 3.680476 3.949610 2.669215 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719396 0.543121 0.152520 2 6 0 -1.538529 -0.477728 -0.102324 3 6 0 0.719396 0.543120 -0.152522 4 1 0 1.085055 1.469810 -0.603994 5 6 0 1.538528 -0.477729 0.102322 6 1 0 2.595903 -0.458029 -0.117361 7 1 0 -1.085052 1.469808 0.604001 8 1 0 -2.595901 -0.458031 0.117372 9 1 0 -1.213643 -1.404132 -0.555203 10 1 0 1.213641 -1.404132 0.555204 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170955 5.5936105 4.6171823 ********************************************************************** 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 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.50842 0.32404 -0.28399 0.30966 0.00226 2 1PX 0.05420 -0.22632 -0.23246 -0.14591 0.29110 3 1PY -0.08920 -0.10310 -0.23127 0.13391 -0.30512 4 1PZ -0.03977 -0.01372 -0.01213 0.12971 -0.11809 5 2 C 1S 0.36778 0.47759 0.37316 -0.22772 -0.04128 6 1PX 0.11687 0.02859 -0.10607 0.12954 0.34811 7 1PY 0.10336 0.09703 -0.13102 0.29613 -0.14087 8 1PZ 0.02206 0.02768 -0.01886 0.11779 -0.09476 9 3 C 1S 0.50842 -0.32404 -0.28399 -0.30966 0.00226 10 1PX -0.05420 -0.22632 0.23246 -0.14591 -0.29110 11 1PY -0.08920 0.10310 -0.23127 -0.13391 -0.30512 12 1PZ 0.03977 -0.01372 0.01213 0.12971 0.11808 13 4 H 1S 0.18138 -0.13798 -0.19870 -0.27757 -0.26572 14 5 C 1S 0.36778 -0.47759 0.37316 0.22772 -0.04128 15 1PX -0.11687 0.02859 0.10607 0.12954 -0.34811 16 1PY 0.10336 -0.09703 -0.13102 -0.29613 -0.14088 17 1PZ -0.02206 0.02767 0.01886 0.11779 0.09476 18 6 H 1S 0.12214 -0.21093 0.22890 0.17462 -0.25326 19 7 H 1S 0.18138 0.13798 -0.19870 0.27757 -0.26572 20 8 H 1S 0.12214 0.21093 0.22890 -0.17462 -0.25326 21 9 H 1S 0.14533 0.17418 0.22756 -0.26517 0.14752 22 10 H 1S 0.14533 -0.17418 0.22756 0.26517 0.14752 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 1 1 C 1S 0.00864 0.05356 -0.08178 0.05077 -0.02542 2 1PX -0.31063 -0.04418 -0.06042 0.40062 0.08561 3 1PY -0.30623 -0.24128 -0.20651 -0.14846 -0.32697 4 1PZ -0.00013 -0.24804 -0.25000 -0.11132 0.38952 5 2 C 1S -0.01892 0.01249 0.01538 -0.00806 0.04587 6 1PX 0.15650 0.44833 -0.19230 -0.31082 0.14303 7 1PY 0.40256 0.07166 0.38435 0.11575 -0.06743 8 1PZ 0.16591 -0.15125 0.08650 0.12757 0.42736 9 3 C 1S 0.00864 -0.05356 0.08179 0.05077 0.02542 10 1PX 0.31063 -0.04418 -0.06042 -0.40062 0.08561 11 1PY -0.30623 0.24128 0.20652 -0.14846 0.32696 12 1PZ 0.00012 -0.24804 -0.25000 0.11132 0.38952 13 4 H 1S -0.11282 0.17846 0.25730 -0.23389 0.14542 14 5 C 1S -0.01892 -0.01249 -0.01538 -0.00806 -0.04587 15 1PX -0.15650 0.44833 -0.19229 0.31082 0.14303 16 1PY 0.40256 -0.07167 -0.38435 0.11575 0.06743 17 1PZ -0.16591 -0.15125 0.08650 -0.12756 0.42736 18 6 H 1S -0.09523 0.32543 -0.17150 0.27260 0.01838 19 7 H 1S -0.11283 -0.17846 -0.25730 -0.23389 -0.14542 20 8 H 1S -0.09523 -0.32543 0.17150 0.27260 -0.01838 21 9 H 1S -0.27098 0.09232 -0.31060 -0.21711 -0.04648 22 10 H 1S -0.27098 -0.09232 0.31060 -0.21711 0.04648 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.00550 0.00900 -0.00691 0.27189 -0.03607 2 1PX 0.07235 -0.08621 -0.09156 0.57607 -0.04533 3 1PY -0.11082 0.16897 0.21644 -0.02105 -0.35043 4 1PZ 0.41743 -0.41336 -0.49299 -0.12157 -0.20145 5 2 C 1S -0.02272 -0.02401 0.03307 -0.00370 -0.08190 6 1PX 0.07063 0.07678 0.10649 0.13603 -0.01753 7 1PY -0.23513 -0.23152 -0.13235 -0.00095 -0.29738 8 1PZ 0.49351 0.48034 0.40988 -0.03073 -0.09061 9 3 C 1S 0.00550 -0.00900 -0.00692 -0.27189 -0.03607 10 1PX -0.07235 -0.08621 0.09156 0.57607 0.04533 11 1PY -0.11082 -0.16896 0.21644 0.02105 -0.35043 12 1PZ -0.41743 -0.41336 0.49299 -0.12157 0.20145 13 4 H 1S 0.06065 -0.04704 -0.06014 -0.05919 0.39828 14 5 C 1S -0.02272 0.02401 0.03308 0.00370 -0.08190 15 1PX -0.07062 0.07677 -0.10649 0.13604 0.01753 16 1PY -0.23513 0.23152 -0.13235 0.00095 -0.29738 17 1PZ -0.49351 0.48034 -0.40988 -0.03072 0.09061 18 6 H 1S 0.01039 -0.00734 -0.01035 -0.21664 0.08792 19 7 H 1S 0.06065 0.04704 -0.06014 0.05919 0.39828 20 8 H 1S 0.01039 0.00734 -0.01035 0.21664 0.08792 21 9 H 1S 0.00860 -0.00158 0.00258 -0.09536 -0.25147 22 10 H 1S 0.00860 0.00159 0.00258 0.09536 -0.25147 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24503 0.39095 0.26630 -0.04289 -0.23229 2 1PX -0.04822 -0.15185 -0.17599 -0.22235 0.20527 3 1PY -0.29878 -0.22507 -0.14667 0.12042 0.03882 4 1PZ -0.07876 -0.03274 -0.04470 0.08839 -0.00887 5 2 C 1S 0.07939 -0.19059 -0.09236 -0.17735 0.40690 6 1PX 0.07970 -0.22672 -0.44254 0.37065 -0.11939 7 1PY -0.18263 -0.36073 -0.12672 -0.07852 0.09248 8 1PZ -0.10801 -0.11607 0.04478 -0.10402 0.05686 9 3 C 1S 0.24503 -0.39095 0.26630 0.04289 -0.23229 10 1PX -0.04822 -0.15185 0.17599 -0.22235 -0.20527 11 1PY 0.29878 0.22507 -0.14667 -0.12042 0.03881 12 1PZ -0.07875 -0.03274 0.04470 0.08839 0.00887 13 4 H 1S -0.43693 0.15071 -0.10854 0.14949 0.18411 14 5 C 1S -0.07939 0.19059 -0.09236 0.17734 0.40690 15 1PX 0.07970 -0.22672 0.44254 0.37065 0.11939 16 1PY 0.18263 0.36073 -0.12672 0.07852 0.09248 17 1PZ -0.10801 -0.11607 -0.04477 -0.10402 -0.05686 18 6 H 1S -0.04516 0.02354 -0.34983 -0.45966 -0.39268 19 7 H 1S 0.43693 -0.15071 -0.10854 -0.14949 0.18411 20 8 H 1S 0.04516 -0.02354 -0.34983 0.45967 -0.39267 21 9 H 1S -0.30256 -0.13334 0.13417 -0.08340 -0.15041 22 10 H 1S 0.30256 0.13334 0.13417 0.08340 -0.15041 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.17873 -0.01346 2 1PX 0.11190 -0.02098 3 1PY -0.15715 -0.28328 4 1PZ -0.10948 -0.08063 5 2 C 1S -0.20235 -0.37801 6 1PX -0.07794 -0.06662 7 1PY 0.30167 0.14909 8 1PZ 0.14621 0.06882 9 3 C 1S -0.17873 0.01346 10 1PX -0.11190 -0.02097 11 1PY -0.15715 0.28328 12 1PZ 0.10948 -0.08063 13 4 H 1S 0.27924 -0.20743 14 5 C 1S -0.20235 0.37800 15 1PX 0.07794 -0.06662 16 1PY 0.30166 -0.14909 17 1PZ -0.14621 0.06882 18 6 H 1S 0.02545 -0.16880 19 7 H 1S 0.27924 0.20743 20 8 H 1S 0.02545 0.16880 21 9 H 1S 0.42524 0.40843 22 10 H 1S 0.42524 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX -0.01168 0.97875 3 1PY 0.05836 -0.02664 1.03794 4 1PZ 0.02517 -0.00895 0.03118 0.99016 5 2 C 1S 0.32543 -0.30047 -0.39585 -0.09606 1.11920 6 1PX 0.32355 -0.11403 -0.40509 0.05718 -0.03933 7 1PY 0.38953 -0.39594 -0.19060 -0.40005 -0.05131 8 1PZ 0.09277 0.05572 -0.40262 0.79916 -0.00991 9 3 C 1S 0.26147 0.46081 -0.02298 -0.10676 -0.00453 10 1PX -0.46081 -0.63698 0.02241 0.18331 0.01081 11 1PY -0.02298 -0.02241 0.09260 0.01957 0.00784 12 1PZ 0.10676 0.18331 -0.01958 0.18090 -0.00459 13 4 H 1S -0.02063 -0.02970 0.01343 -0.01623 0.03268 14 5 C 1S -0.00453 -0.01081 0.00784 0.00459 -0.01058 15 1PX 0.01839 0.02877 0.00177 -0.02119 0.01277 16 1PY 0.00049 -0.00661 -0.01074 0.01215 0.01823 17 1PZ -0.01515 0.00265 -0.03010 -0.01014 0.03167 18 6 H 1S 0.05261 0.07809 -0.00600 -0.01773 0.00386 19 7 H 1S 0.56275 -0.27269 0.68018 0.32799 -0.00798 20 8 H 1S -0.01424 -0.00118 0.00992 0.00283 0.55678 21 9 H 1S 0.00428 0.01144 0.01451 0.00338 0.55355 22 10 H 1S -0.01915 -0.02848 0.00013 0.00394 0.00229 6 7 8 9 10 6 1PX 1.09642 7 1PY -0.04586 1.06591 8 1PZ -0.02901 0.02954 1.04962 9 3 C 1S -0.01839 0.00049 0.01515 1.10585 10 1PX 0.02877 0.00661 0.00265 0.01168 0.97875 11 1PY -0.00177 -0.01074 0.03010 0.05836 0.02664 12 1PZ -0.02119 -0.01215 -0.01014 -0.02517 -0.00895 13 4 H 1S 0.04105 0.00350 0.07040 0.56275 0.27269 14 5 C 1S -0.01277 0.01823 -0.03167 0.32543 0.30047 15 1PX 0.00770 0.00471 -0.00006 -0.32355 -0.11403 16 1PY -0.00471 0.04783 -0.09509 0.38953 0.39594 17 1PZ -0.00006 0.09509 -0.13907 -0.09277 0.05572 18 6 H 1S 0.00206 -0.00701 0.01001 -0.01424 0.00118 19 7 H 1S -0.00466 -0.02165 -0.01320 -0.02063 0.02970 20 8 H 1S -0.79033 0.04335 0.17590 0.05261 -0.07809 21 9 H 1S 0.26995 -0.68613 -0.34116 -0.01915 0.02848 22 10 H 1S 0.00957 -0.00111 0.00727 0.00428 -0.01144 11 12 13 14 15 11 1PY 1.03794 12 1PZ -0.03118 0.99016 13 4 H 1S 0.68018 -0.32799 0.85877 14 5 C 1S -0.39585 0.09606 -0.00798 1.11920 15 1PX 0.40509 0.05718 0.00466 0.03933 1.09642 16 1PY -0.19061 0.40005 -0.02165 -0.05131 0.04586 17 1PZ 0.40262 0.79917 0.01320 0.00990 -0.02901 18 6 H 1S 0.00992 -0.00283 -0.02233 0.55678 0.79033 19 7 H 1S 0.01343 0.01623 -0.00237 0.03268 -0.04105 20 8 H 1S -0.00600 0.01773 -0.01134 0.00386 -0.00206 21 9 H 1S 0.00013 -0.00394 0.00638 0.00229 -0.00957 22 10 H 1S 0.01451 -0.00338 0.08890 0.55355 -0.26995 16 17 18 19 20 16 1PY 1.06591 17 1PZ -0.02954 1.04962 18 6 H 1S 0.04335 -0.17589 0.85116 19 7 H 1S 0.00350 -0.07040 -0.01134 0.85877 20 8 H 1S -0.00701 -0.01002 0.00861 -0.02233 0.85116 21 9 H 1S -0.00111 -0.00727 -0.00279 0.08890 -0.00045 22 10 H 1S -0.68613 0.34116 -0.00045 0.00638 -0.00279 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01499 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03794 4 1PZ 0.00000 0.00000 0.00000 0.99016 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 1.09642 7 1PY 0.00000 1.06591 8 1PZ 0.00000 0.00000 1.04962 9 3 C 1S 0.00000 0.00000 0.00000 1.10585 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97875 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.03794 12 1PZ 0.00000 0.99016 13 4 H 1S 0.00000 0.00000 0.85877 14 5 C 1S 0.00000 0.00000 0.00000 1.11920 15 1PX 0.00000 0.00000 0.00000 0.00000 1.09642 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.06591 17 1PZ 0.00000 1.04962 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97875 3 1PY 1.03794 4 1PZ 0.99016 5 2 C 1S 1.11920 6 1PX 1.09642 7 1PY 1.06591 8 1PZ 1.04962 9 3 C 1S 1.10585 10 1PX 0.97875 11 1PY 1.03794 12 1PZ 0.99016 13 4 H 1S 0.85877 14 5 C 1S 1.11920 15 1PX 1.09642 16 1PY 1.06591 17 1PZ 1.04962 18 6 H 1S 0.85116 19 7 H 1S 0.85877 20 8 H 1S 0.85116 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112701 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112700 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858766 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331150 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858766 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112701 2 C -0.331150 3 C -0.112700 4 H 0.141234 5 C -0.331150 6 H 0.148838 7 H 0.141234 8 H 0.148838 9 H 0.153778 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028533 2 C -0.028533 3 C 0.028533 5 C -0.028533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060985999642D+01 E-N=-1.143402660178D+02 KE=-1.311226984570D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536742 -0.498312 8 O -0.471865 -0.460893 9 O -0.434972 -0.423343 10 O -0.413282 -0.383709 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063568 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215641 17 V 0.214463 -0.145271 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192384 22 V 0.242620 -0.195028 Total kinetic energy from orbitals=-1.311226984570D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C4H6|PS4615|07-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,-0.8701515847,0.2312821972,- 0.1469323959|C,-0.5748249303,1.5051030034,0.1142555182|C,0.0224633838, -0.9001112425,0.1469394289|H,-0.4764155198,-1.7639075076,0.595563044|C ,1.3300373927,-0.9093217444,-0.1142526713|H,1.9705357741,-1.7529627646 ,0.0972223236|H,-1.8263245049,-0.0528883289,-0.5955613393|H,-1.2462512 657,2.3243405735,-0.097231029|H,0.3558815867,1.8210973331,0.5645995795 |H,1.853937668,-0.0777025193,-0.5646024587||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0464523|RMSD=5.781e-009|RMSF=1.325e-005|Dipole=-0.044097 4,-0.0347924,-0.0000073|PG=C01 [X(C4H6)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:11:15 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8701515847,0.2312821972,-0.1469323959 C,0,-0.5748249303,1.5051030034,0.1142555182 C,0,0.0224633838,-0.9001112425,0.1469394289 H,0,-0.4764155198,-1.7639075076,0.595563044 C,0,1.3300373927,-0.9093217444,-0.1142526713 H,0,1.9705357741,-1.7529627646,0.0972223236 H,0,-1.8263245049,-0.0528883289,-0.5955613393 H,0,-1.2462512657,2.3243405735,-0.097231029 H,0,0.3558815867,1.8210973331,0.5645995795 H,0,1.853937668,-0.0777025193,-0.5646024587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.1461 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4772 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.3719 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 123.2658 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 123.4672 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 113.2656 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 114.3719 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 124.1461 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 121.4772 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 123.2658 calculate D2E/DX2 analytically ! ! A11 A(3,5,10) 123.4672 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 113.2657 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -179.2681 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) 0.2798 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) -0.1034 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 179.4445 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 136.1335 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,5) -44.6492 calculate D2E/DX2 analytically ! ! D7 D(7,1,3,4) -43.0844 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,5) 136.1329 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.2673 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,10) 0.2796 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.1032 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,10) 179.4437 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 -0.870152 0.231282 -0.146932 2 6 0 -0.574825 1.505103 0.114256 3 6 0 0.022463 -0.900111 0.146939 4 1 0 -0.476416 -1.763908 0.595563 5 6 0 1.330037 -0.909322 -0.114253 6 1 0 1.970536 -1.752963 0.097222 7 1 0 -1.826325 -0.052888 -0.595561 8 1 0 -1.246251 2.324341 -0.097231 9 1 0 0.355882 1.821097 0.564600 10 1 0 1.853938 -0.077703 -0.564602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333438 0.000000 3 C 1.470773 2.478483 0.000000 4 H 2.164973 3.305718 1.093749 0.000000 5 C 2.478483 3.083855 1.333438 2.120714 0.000000 6 H 3.473664 4.134506 2.127161 2.497205 1.080134 7 H 1.093749 2.120714 2.164974 2.483670 3.305716 8 H 2.127161 1.080134 3.473665 4.217391 4.134504 9 H 2.130011 1.081146 2.773190 3.680481 2.977416 10 H 2.773190 2.977417 2.130011 3.101583 1.081146 6 7 8 9 10 6 H 0.000000 7 H 4.217387 0.000000 8 H 5.197108 2.497206 0.000000 9 H 3.949615 3.101583 1.805022 0.000000 10 H 1.805022 3.680476 3.949610 2.669215 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719396 0.543121 0.152520 2 6 0 -1.538529 -0.477728 -0.102324 3 6 0 0.719396 0.543120 -0.152522 4 1 0 1.085055 1.469810 -0.603994 5 6 0 1.538528 -0.477729 0.102322 6 1 0 2.595903 -0.458029 -0.117361 7 1 0 -1.085052 1.469808 0.604001 8 1 0 -2.595901 -0.458031 0.117372 9 1 0 -1.213643 -1.404132 -0.555203 10 1 0 1.213641 -1.404132 0.555204 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170955 5.5936105 4.6171823 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359461248434 1.026350037223 0.288220890947 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 C2 Shell 2 SP 6 bf 5 - 8 -2.907398828067 -0.902774251822 -0.193363443848 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 C3 Shell 3 SP 6 bf 9 - 12 1.359461875877 1.026348301431 -0.288224254639 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 H4 Shell 4 S 6 bf 13 - 13 2.050457653016 2.777537980505 -1.141382543956 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 C5 Shell 5 SP 6 bf 14 - 17 2.907397317302 -0.902777029098 0.193361037297 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 H6 Shell 6 S 6 bf 18 - 18 4.905545747361 -0.865549444088 -0.221780736160 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 H7 Shell 7 S 6 bf 19 - 19 -2.050451987701 2.777533912133 1.141395537722 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 H8 Shell 8 S 6 bf 20 - 20 -4.905542884144 -0.865553660950 0.221800261343 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 -2.293452327782 -2.653425503117 -1.049181644446 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 2.293449099182 -2.653425630887 1.049183746956 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 70.6098599964 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\diene_min_opt_freq_pm6_again.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) = 0.464522575520E-01 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.50842 0.32404 -0.28399 0.30966 0.00226 2 1PX 0.05420 -0.22632 -0.23246 -0.14591 0.29110 3 1PY -0.08920 -0.10310 -0.23127 0.13391 -0.30512 4 1PZ -0.03977 -0.01372 -0.01213 0.12971 -0.11809 5 2 C 1S 0.36778 0.47759 0.37316 -0.22772 -0.04128 6 1PX 0.11687 0.02859 -0.10607 0.12954 0.34811 7 1PY 0.10336 0.09703 -0.13102 0.29613 -0.14087 8 1PZ 0.02206 0.02768 -0.01886 0.11779 -0.09476 9 3 C 1S 0.50842 -0.32404 -0.28399 -0.30966 0.00226 10 1PX -0.05420 -0.22632 0.23246 -0.14591 -0.29110 11 1PY -0.08920 0.10310 -0.23127 -0.13391 -0.30512 12 1PZ 0.03977 -0.01372 0.01213 0.12971 0.11808 13 4 H 1S 0.18138 -0.13798 -0.19870 -0.27757 -0.26572 14 5 C 1S 0.36778 -0.47759 0.37316 0.22772 -0.04128 15 1PX -0.11687 0.02859 0.10607 0.12954 -0.34811 16 1PY 0.10336 -0.09703 -0.13102 -0.29613 -0.14088 17 1PZ -0.02206 0.02767 0.01886 0.11779 0.09476 18 6 H 1S 0.12214 -0.21093 0.22890 0.17462 -0.25326 19 7 H 1S 0.18138 0.13798 -0.19870 0.27757 -0.26572 20 8 H 1S 0.12214 0.21093 0.22890 -0.17462 -0.25326 21 9 H 1S 0.14533 0.17418 0.22756 -0.26517 0.14752 22 10 H 1S 0.14533 -0.17418 0.22756 0.26517 0.14752 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 1 1 C 1S 0.00864 0.05356 -0.08178 0.05077 -0.02542 2 1PX -0.31063 -0.04418 -0.06042 0.40062 0.08561 3 1PY -0.30623 -0.24128 -0.20651 -0.14846 -0.32697 4 1PZ -0.00013 -0.24804 -0.25000 -0.11132 0.38952 5 2 C 1S -0.01892 0.01249 0.01538 -0.00806 0.04587 6 1PX 0.15650 0.44833 -0.19230 -0.31082 0.14303 7 1PY 0.40256 0.07166 0.38435 0.11575 -0.06743 8 1PZ 0.16591 -0.15125 0.08650 0.12757 0.42736 9 3 C 1S 0.00864 -0.05356 0.08179 0.05077 0.02542 10 1PX 0.31063 -0.04418 -0.06042 -0.40062 0.08561 11 1PY -0.30623 0.24128 0.20652 -0.14846 0.32696 12 1PZ 0.00012 -0.24804 -0.25000 0.11132 0.38952 13 4 H 1S -0.11282 0.17846 0.25730 -0.23389 0.14542 14 5 C 1S -0.01892 -0.01249 -0.01538 -0.00806 -0.04587 15 1PX -0.15650 0.44833 -0.19229 0.31082 0.14303 16 1PY 0.40256 -0.07167 -0.38435 0.11575 0.06743 17 1PZ -0.16591 -0.15125 0.08650 -0.12756 0.42736 18 6 H 1S -0.09523 0.32543 -0.17150 0.27260 0.01838 19 7 H 1S -0.11283 -0.17846 -0.25730 -0.23389 -0.14542 20 8 H 1S -0.09523 -0.32543 0.17150 0.27260 -0.01838 21 9 H 1S -0.27098 0.09232 -0.31060 -0.21711 -0.04648 22 10 H 1S -0.27098 -0.09232 0.31060 -0.21711 0.04648 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.00550 0.00900 -0.00691 0.27189 -0.03607 2 1PX 0.07235 -0.08621 -0.09156 0.57607 -0.04533 3 1PY -0.11082 0.16897 0.21644 -0.02105 -0.35043 4 1PZ 0.41743 -0.41336 -0.49299 -0.12157 -0.20145 5 2 C 1S -0.02272 -0.02401 0.03307 -0.00370 -0.08190 6 1PX 0.07063 0.07678 0.10649 0.13603 -0.01753 7 1PY -0.23513 -0.23152 -0.13235 -0.00095 -0.29738 8 1PZ 0.49351 0.48034 0.40988 -0.03073 -0.09061 9 3 C 1S 0.00550 -0.00900 -0.00692 -0.27189 -0.03607 10 1PX -0.07235 -0.08621 0.09156 0.57607 0.04533 11 1PY -0.11082 -0.16896 0.21644 0.02105 -0.35043 12 1PZ -0.41743 -0.41336 0.49299 -0.12157 0.20145 13 4 H 1S 0.06065 -0.04704 -0.06014 -0.05919 0.39828 14 5 C 1S -0.02272 0.02401 0.03308 0.00370 -0.08190 15 1PX -0.07062 0.07677 -0.10649 0.13604 0.01753 16 1PY -0.23513 0.23152 -0.13235 0.00095 -0.29738 17 1PZ -0.49351 0.48034 -0.40988 -0.03072 0.09061 18 6 H 1S 0.01039 -0.00734 -0.01035 -0.21664 0.08792 19 7 H 1S 0.06065 0.04704 -0.06014 0.05919 0.39828 20 8 H 1S 0.01039 0.00734 -0.01035 0.21664 0.08792 21 9 H 1S 0.00860 -0.00158 0.00258 -0.09536 -0.25147 22 10 H 1S 0.00860 0.00159 0.00258 0.09536 -0.25147 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24503 0.39095 0.26630 -0.04289 -0.23229 2 1PX -0.04822 -0.15185 -0.17599 -0.22235 0.20527 3 1PY -0.29878 -0.22507 -0.14667 0.12042 0.03882 4 1PZ -0.07876 -0.03274 -0.04470 0.08839 -0.00887 5 2 C 1S 0.07939 -0.19059 -0.09236 -0.17735 0.40690 6 1PX 0.07970 -0.22672 -0.44254 0.37065 -0.11939 7 1PY -0.18263 -0.36073 -0.12672 -0.07852 0.09248 8 1PZ -0.10801 -0.11607 0.04478 -0.10402 0.05686 9 3 C 1S 0.24503 -0.39095 0.26630 0.04289 -0.23229 10 1PX -0.04822 -0.15185 0.17599 -0.22235 -0.20527 11 1PY 0.29878 0.22507 -0.14667 -0.12042 0.03881 12 1PZ -0.07875 -0.03274 0.04470 0.08839 0.00887 13 4 H 1S -0.43693 0.15071 -0.10854 0.14949 0.18411 14 5 C 1S -0.07939 0.19059 -0.09236 0.17734 0.40690 15 1PX 0.07970 -0.22672 0.44254 0.37065 0.11939 16 1PY 0.18263 0.36073 -0.12672 0.07852 0.09248 17 1PZ -0.10801 -0.11607 -0.04477 -0.10402 -0.05686 18 6 H 1S -0.04516 0.02354 -0.34983 -0.45966 -0.39268 19 7 H 1S 0.43693 -0.15071 -0.10854 -0.14949 0.18411 20 8 H 1S 0.04516 -0.02354 -0.34983 0.45967 -0.39267 21 9 H 1S -0.30256 -0.13334 0.13417 -0.08340 -0.15041 22 10 H 1S 0.30256 0.13334 0.13417 0.08340 -0.15041 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.17873 -0.01346 2 1PX 0.11190 -0.02098 3 1PY -0.15715 -0.28328 4 1PZ -0.10948 -0.08063 5 2 C 1S -0.20235 -0.37801 6 1PX -0.07794 -0.06662 7 1PY 0.30167 0.14909 8 1PZ 0.14621 0.06882 9 3 C 1S -0.17873 0.01346 10 1PX -0.11190 -0.02097 11 1PY -0.15715 0.28328 12 1PZ 0.10948 -0.08063 13 4 H 1S 0.27924 -0.20743 14 5 C 1S -0.20235 0.37800 15 1PX 0.07794 -0.06662 16 1PY 0.30166 -0.14909 17 1PZ -0.14621 0.06882 18 6 H 1S 0.02545 -0.16880 19 7 H 1S 0.27924 0.20743 20 8 H 1S 0.02545 0.16880 21 9 H 1S 0.42524 0.40843 22 10 H 1S 0.42524 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX -0.01168 0.97875 3 1PY 0.05836 -0.02664 1.03794 4 1PZ 0.02517 -0.00895 0.03118 0.99016 5 2 C 1S 0.32543 -0.30047 -0.39585 -0.09606 1.11920 6 1PX 0.32355 -0.11403 -0.40509 0.05718 -0.03933 7 1PY 0.38953 -0.39594 -0.19060 -0.40005 -0.05131 8 1PZ 0.09277 0.05572 -0.40262 0.79916 -0.00991 9 3 C 1S 0.26147 0.46081 -0.02298 -0.10676 -0.00453 10 1PX -0.46081 -0.63698 0.02241 0.18331 0.01081 11 1PY -0.02298 -0.02241 0.09260 0.01957 0.00784 12 1PZ 0.10676 0.18331 -0.01958 0.18090 -0.00459 13 4 H 1S -0.02063 -0.02970 0.01343 -0.01623 0.03268 14 5 C 1S -0.00453 -0.01081 0.00784 0.00459 -0.01058 15 1PX 0.01839 0.02877 0.00177 -0.02119 0.01277 16 1PY 0.00049 -0.00661 -0.01074 0.01215 0.01823 17 1PZ -0.01515 0.00265 -0.03010 -0.01014 0.03167 18 6 H 1S 0.05261 0.07809 -0.00600 -0.01773 0.00386 19 7 H 1S 0.56275 -0.27269 0.68018 0.32799 -0.00798 20 8 H 1S -0.01424 -0.00118 0.00992 0.00283 0.55678 21 9 H 1S 0.00428 0.01144 0.01451 0.00338 0.55355 22 10 H 1S -0.01915 -0.02848 0.00013 0.00394 0.00229 6 7 8 9 10 6 1PX 1.09642 7 1PY -0.04586 1.06591 8 1PZ -0.02901 0.02954 1.04962 9 3 C 1S -0.01839 0.00049 0.01515 1.10585 10 1PX 0.02877 0.00661 0.00265 0.01168 0.97875 11 1PY -0.00177 -0.01074 0.03010 0.05836 0.02664 12 1PZ -0.02119 -0.01215 -0.01014 -0.02517 -0.00895 13 4 H 1S 0.04105 0.00350 0.07040 0.56275 0.27269 14 5 C 1S -0.01277 0.01823 -0.03167 0.32543 0.30047 15 1PX 0.00770 0.00471 -0.00006 -0.32355 -0.11403 16 1PY -0.00471 0.04783 -0.09509 0.38953 0.39594 17 1PZ -0.00006 0.09509 -0.13907 -0.09277 0.05572 18 6 H 1S 0.00206 -0.00701 0.01001 -0.01424 0.00118 19 7 H 1S -0.00466 -0.02165 -0.01320 -0.02063 0.02970 20 8 H 1S -0.79033 0.04335 0.17590 0.05261 -0.07809 21 9 H 1S 0.26995 -0.68613 -0.34116 -0.01915 0.02848 22 10 H 1S 0.00957 -0.00111 0.00727 0.00428 -0.01144 11 12 13 14 15 11 1PY 1.03794 12 1PZ -0.03118 0.99016 13 4 H 1S 0.68018 -0.32799 0.85877 14 5 C 1S -0.39585 0.09606 -0.00798 1.11920 15 1PX 0.40509 0.05718 0.00466 0.03933 1.09642 16 1PY -0.19061 0.40005 -0.02165 -0.05131 0.04586 17 1PZ 0.40262 0.79917 0.01320 0.00990 -0.02901 18 6 H 1S 0.00992 -0.00283 -0.02233 0.55678 0.79033 19 7 H 1S 0.01343 0.01623 -0.00237 0.03268 -0.04105 20 8 H 1S -0.00600 0.01773 -0.01134 0.00386 -0.00206 21 9 H 1S 0.00013 -0.00394 0.00638 0.00229 -0.00957 22 10 H 1S 0.01451 -0.00338 0.08890 0.55355 -0.26995 16 17 18 19 20 16 1PY 1.06591 17 1PZ -0.02954 1.04962 18 6 H 1S 0.04335 -0.17589 0.85116 19 7 H 1S 0.00350 -0.07040 -0.01134 0.85877 20 8 H 1S -0.00701 -0.01002 0.00861 -0.02233 0.85116 21 9 H 1S -0.00111 -0.00727 -0.00279 0.08890 -0.00045 22 10 H 1S -0.68613 0.34116 -0.00045 0.00638 -0.00279 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01499 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03794 4 1PZ 0.00000 0.00000 0.00000 0.99016 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 1.09642 7 1PY 0.00000 1.06591 8 1PZ 0.00000 0.00000 1.04962 9 3 C 1S 0.00000 0.00000 0.00000 1.10585 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97875 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.03794 12 1PZ 0.00000 0.99016 13 4 H 1S 0.00000 0.00000 0.85877 14 5 C 1S 0.00000 0.00000 0.00000 1.11920 15 1PX 0.00000 0.00000 0.00000 0.00000 1.09642 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.06591 17 1PZ 0.00000 1.04962 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97875 3 1PY 1.03794 4 1PZ 0.99016 5 2 C 1S 1.11920 6 1PX 1.09642 7 1PY 1.06591 8 1PZ 1.04962 9 3 C 1S 1.10585 10 1PX 0.97875 11 1PY 1.03794 12 1PZ 0.99016 13 4 H 1S 0.85877 14 5 C 1S 1.11920 15 1PX 1.09642 16 1PY 1.06591 17 1PZ 1.04962 18 6 H 1S 0.85116 19 7 H 1S 0.85877 20 8 H 1S 0.85116 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112701 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112700 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858766 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331150 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858766 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112701 2 C -0.331150 3 C -0.112700 4 H 0.141234 5 C -0.331150 6 H 0.148838 7 H 0.141234 8 H 0.148838 9 H 0.153778 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028533 2 C -0.028533 3 C 0.028533 5 C -0.028533 APT charges: 1 1 C -0.085357 2 C -0.427478 3 C -0.085357 4 H 0.149128 5 C -0.427478 6 H 0.195528 7 H 0.149128 8 H 0.195528 9 H 0.168171 10 H 0.168171 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063771 2 C -0.063779 3 C 0.063771 5 C -0.063779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060985999642D+01 E-N=-1.143402660206D+02 KE=-1.311226984485D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536742 -0.498312 8 O -0.471865 -0.460893 9 O -0.434972 -0.423343 10 O -0.413282 -0.383709 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063568 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215641 17 V 0.214463 -0.145271 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192384 22 V 0.242620 -0.195028 Total kinetic energy from orbitals=-1.311226984485D+01 Exact polarizability: 50.204 0.000 36.596 3.210 0.000 11.238 Approx polarizability: 30.368 0.000 29.161 1.598 0.000 7.195 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 --- -0.6579 -0.2759 -0.0667 1.7109 2.1736 6.1148 Low frequencies --- 77.8310 282.0031 431.2519 Diagonal vibrational polarizability: 1.8281558 2.9995691 5.6181184 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 -- 77.8306 282.0031 431.2519 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7321 7.4249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 2 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 3 6 0.02 0.06 0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 4 1 0.15 0.17 0.44 0.03 -0.04 -0.25 0.12 0.16 0.20 5 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 6 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 7 1 -0.15 0.17 -0.44 -0.03 -0.04 0.25 0.12 -0.16 0.20 8 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 9 1 0.17 -0.18 0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 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 -- 601.7786 675.1919 915.3988 Red. masses -- 1.7104 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8426 0.5701 5.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 2 6 0.05 0.03 0.02 0.02 0.02 -0.01 0.12 -0.01 -0.03 3 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 4 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 5 6 0.05 -0.03 0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 6 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 7 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 8 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 9 1 0.26 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 10 1 0.26 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3019 972.9030 1038.6603 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9655 4.8007 38.6654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 0.05 -0.05 0.11 -0.07 0.08 0.00 2 6 0.01 0.00 -0.03 0.01 0.02 -0.02 0.10 -0.03 -0.04 3 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 -0.07 -0.08 0.00 4 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 -0.19 0.08 0.20 5 6 0.01 0.00 -0.03 -0.01 0.02 0.02 0.10 0.03 -0.04 6 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 0.12 -0.42 0.20 7 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 -0.19 -0.08 0.20 8 1 0.06 0.03 0.23 0.03 -0.02 0.08 0.12 0.42 0.20 9 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 -0.20 0.09 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 -- 1045.2137 1046.9017 1136.8846 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1549 134.8273 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 2 6 0.02 -0.04 0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 3 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 4 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 5 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 0.02 -0.05 0.02 6 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 7 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 8 1 -0.09 0.18 -0.43 -0.08 0.21 -0.42 -0.04 0.04 -0.01 9 1 -0.09 0.19 -0.46 -0.13 0.18 -0.46 -0.27 -0.12 0.00 10 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3189 1285.9152 1328.6340 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2115 10.9286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.09 -0.05 -0.03 0.03 0.03 0.00 2 6 0.01 -0.05 -0.03 -0.02 0.06 0.02 0.02 0.03 0.01 3 6 -0.04 -0.01 0.03 -0.09 -0.05 0.03 0.03 -0.03 0.00 4 1 0.60 -0.28 -0.03 0.50 -0.29 -0.01 -0.14 0.04 0.02 5 6 0.01 0.05 -0.03 0.02 0.06 -0.02 0.02 -0.03 0.01 6 1 0.00 0.05 -0.02 -0.01 0.08 -0.03 -0.03 0.46 -0.18 7 1 0.60 0.28 -0.03 -0.50 -0.29 0.01 -0.14 -0.04 0.02 8 1 0.00 -0.05 -0.02 0.01 0.08 0.03 -0.03 -0.46 -0.18 9 1 -0.19 -0.12 -0.01 0.33 0.16 0.02 -0.46 -0.15 0.04 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 -- 1350.5102 1778.3496 1789.4350 Red. masses -- 1.2727 8.4039 9.0931 Frc consts -- 1.3676 15.6590 17.1551 IR Inten -- 24.4678 2.3431 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 0.27 0.33 0.07 0.37 0.28 0.05 2 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 3 6 0.08 0.00 -0.02 0.27 -0.33 0.07 -0.38 0.28 -0.05 4 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 5 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 6 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 7 1 0.09 0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 8 1 0.02 0.49 0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 9 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 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 -- 2721.5316 2723.5564 2746.5698 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8126 IR Inten -- 34.6021 0.0589 73.5068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 2 6 -0.04 0.03 0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 3 6 0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 4 1 -0.13 -0.33 0.16 0.12 0.29 -0.14 0.19 0.50 -0.24 5 6 -0.04 -0.03 0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 6 1 0.39 -0.02 -0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 7 1 -0.13 0.33 0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 8 1 0.39 0.02 -0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 9 1 0.11 -0.38 -0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 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 -- 2752.6377 2784.5535 2790.5849 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8380 IR Inten -- 128.2800 140.9031 74.7661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.02 -0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 3 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 0.53 -0.26 -0.01 -0.04 0.02 0.00 -0.02 0.01 5 6 -0.03 -0.02 0.01 -0.03 0.04 -0.01 -0.03 0.04 -0.01 6 1 0.24 -0.01 -0.04 0.49 0.01 -0.10 0.49 0.01 -0.10 7 1 -0.20 0.53 0.26 -0.01 0.04 0.02 0.00 -0.02 -0.01 8 1 -0.24 -0.01 0.04 0.49 -0.01 -0.10 -0.49 0.01 0.10 9 1 -0.05 0.20 0.09 -0.15 0.42 0.21 0.15 -0.43 -0.21 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 -- 83.87476 322.64334 390.87502 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) 1.03266 0.26845 0.22159 Rotational constants (GHZ): 21.51710 5.59361 4.61718 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27865 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.74 620.47 865.82 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.40 1503.83 1506.26 1635.72 1811.88 1850.14 1911.61 1943.08 2558.65 2574.59 3915.67 3918.59 3951.70 3960.43 4006.35 4015.02 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= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 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 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250219D-23 -23.601679 -54.344874 Total V=0 0.330962D+13 12.519779 28.827856 Vib (Bot) 0.435178D-35 -35.361333 -81.422479 Vib (Bot) 1 0.264693D+01 0.422742 0.973400 Vib (Bot) 2 0.681050D+00 -0.166821 -0.384120 Vib (Bot) 3 0.403635D+00 -0.394011 -0.907244 Vib (Bot) 4 0.247677D+00 -0.606115 -1.395631 Vib (V=0) 0.575605D+01 0.760124 1.750251 Vib (V=0) 1 0.319374D+01 0.504299 1.161192 Vib (V=0) 2 0.134488D+01 0.128685 0.296308 Vib (V=0) 3 0.114259D+01 0.057890 0.133297 Vib (V=0) 4 0.105798D+01 0.024478 0.056363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368165D+05 4.566042 10.513701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001379 0.000038196 0.000021556 2 6 -0.000002052 0.000003885 0.000001882 3 6 0.000036903 -0.000007834 -0.000021792 4 1 -0.000000908 -0.000006115 0.000009034 5 6 0.000003294 -0.000003201 -0.000002909 6 1 -0.000017450 0.000000355 0.000006415 7 1 -0.000006236 0.000000485 -0.000008654 8 1 -0.000003918 -0.000017127 -0.000005976 9 1 0.000002273 -0.000014325 -0.000004693 10 1 -0.000013285 0.000005681 0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038196 RMS 0.000013251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028875 RMS 0.000010557 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 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13354 0.14006 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28163 0.42690 0.77713 0.78876 Angle between quadratic step and forces= 79.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064338 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R2 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R3 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R4 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R5 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R6 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R7 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R8 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 A1 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A2 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A3 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A4 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A5 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A6 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 A7 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A8 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A9 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A10 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A11 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A12 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 D1 -3.12882 0.00000 0.00000 -0.00011 -0.00011 -3.12893 D2 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D3 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D4 3.13190 0.00001 0.00000 0.00014 0.00014 3.13203 D5 2.37598 0.00000 0.00000 0.00112 0.00112 2.37710 D6 -0.77927 0.00001 0.00000 0.00130 0.00130 -0.77798 D7 -0.75196 0.00000 0.00000 0.00095 0.00095 -0.75101 D8 2.37597 0.00000 0.00000 0.00113 0.00113 2.37710 D9 -3.12880 -0.00001 0.00000 -0.00013 -0.00013 -3.12893 D10 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D11 -0.00180 0.00000 0.00000 0.00006 0.00006 -0.00174 D12 3.13188 0.00001 0.00000 0.00015 0.00015 3.13203 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001617 0.001800 YES RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-1.338293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0811 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R7 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1461 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.4772 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.3719 -DE/DX = 0.0 ! ! A4 A(1,2,8) 123.2658 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.4672 -DE/DX = 0.0 ! ! A6 A(8,2,9) 113.2656 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.3719 -DE/DX = 0.0 ! ! A8 A(1,3,5) 124.1461 -DE/DX = 0.0 ! ! A9 A(4,3,5) 121.4772 -DE/DX = 0.0 ! ! A10 A(3,5,6) 123.2658 -DE/DX = 0.0 ! ! A11 A(3,5,10) 123.4672 -DE/DX = 0.0 ! ! A12 A(6,5,10) 113.2657 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.2681 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 0.2798 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.1034 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 179.4445 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 136.1335 -DE/DX = 0.0 ! ! D6 D(2,1,3,5) -44.6492 -DE/DX = 0.0 ! ! D7 D(7,1,3,4) -43.0844 -DE/DX = 0.0 ! ! D8 D(7,1,3,5) 136.1329 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.2673 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) 0.2796 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.1032 -DE/DX = 0.0 ! ! D12 D(4,3,5,10) 179.4437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C4H6|PS4615|07-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.8701515847,0.2312821972,-0.1469323959|C,-0.57 48249303,1.5051030034,0.1142555182|C,0.0224633838,-0.9001112425,0.1469 394289|H,-0.4764155198,-1.7639075076,0.595563044|C,1.3300373927,-0.909 3217444,-0.1142526713|H,1.9705357741,-1.7529627646,0.0972223236|H,-1.8 263245049,-0.0528883289,-0.5955613393|H,-1.2462512657,2.3243405735,-0. 097231029|H,0.3558815867,1.8210973331,0.5645995795|H,1.853937668,-0.07 77025193,-0.5646024587||Version=EM64W-G09RevD.01|State=1-A|HF=0.046452 3|RMSD=8.208e-010|RMSF=1.325e-005|ZeroPoint=0.0785305|Thermal=0.083447 5|Dipole=-0.0440974,-0.0347924,-0.0000073|DipoleDeriv=-0.098724,-0.132 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ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:11:19 2018.