Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7096. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77399 1.22291 0. C -0.83697 3.9145 0.89127 C -1.89637 3.24714 0.66833 C -1.89577 2.13524 0.3042 H -2.69176 3.91662 0.88319 H -2.77866 1.57406 0.12365 H 0.12136 3.46311 0.74048 H -0.90399 4.92737 1.22965 H 0.2353 1.55996 0.11238 H -0.97095 0.22519 -0.33267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4776 estimate D2E/DX2 ! ! R2 R(1,9) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.2718 estimate D2E/DX2 ! ! R5 R(2,7) 1.07 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.17 estimate D2E/DX2 ! ! R8 R(3,5) 1.0616 estimate D2E/DX2 ! ! R9 R(4,6) 1.0616 estimate D2E/DX2 ! ! A1 A(4,1,9) 120.0 estimate D2E/DX2 ! ! A2 A(4,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(9,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A5 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(7,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.561 estimate D2E/DX2 ! ! A8 A(2,3,5) 104.934 estimate D2E/DX2 ! ! A9 A(4,3,5) 131.505 estimate D2E/DX2 ! ! A10 A(1,4,3) 130.6354 estimate D2E/DX2 ! ! A11 A(1,4,6) 105.6633 estimate D2E/DX2 ! ! A12 A(3,4,6) 123.7013 estimate D2E/DX2 ! ! D1 D(9,1,4,3) 0.4054 estimate D2E/DX2 ! ! D2 D(9,1,4,6) -179.6508 estimate D2E/DX2 ! ! D3 D(10,1,4,3) -179.5946 estimate D2E/DX2 ! ! D4 D(10,1,4,6) 0.3492 estimate D2E/DX2 ! ! D5 D(7,2,3,4) 0.4087 estimate D2E/DX2 ! ! D6 D(7,2,3,5) -179.5344 estimate D2E/DX2 ! ! D7 D(8,2,3,4) -179.5913 estimate D2E/DX2 ! ! D8 D(8,2,3,5) 0.4656 estimate D2E/DX2 ! ! D9 D(2,3,4,1) -0.49 estimate D2E/DX2 ! ! D10 D(2,3,4,6) 179.5751 estimate D2E/DX2 ! ! D11 D(5,3,4,1) 179.4366 estimate D2E/DX2 ! ! D12 D(5,3,4,6) -0.4983 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 -0.773994 1.222910 0.000000 2 6 0 -0.836974 3.914501 0.891275 3 6 0 -1.896371 3.247137 0.668326 4 6 0 -1.895772 2.135241 0.304203 5 1 0 -2.691757 3.916621 0.883194 6 1 0 -2.778660 1.574064 0.123654 7 1 0 0.121362 3.463113 0.740477 8 1 0 -0.903991 4.927374 1.229649 9 1 0 0.235296 1.559961 0.112384 10 1 0 -0.970946 0.225194 -0.332674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836018 0.000000 3 C 2.409125 1.271771 0.000000 4 C 1.477590 2.152086 1.170000 0.000000 5 H 3.422561 1.854801 1.061610 2.035224 0.000000 6 H 2.038942 3.136405 1.968318 1.061606 2.464148 7 H 2.523584 1.070000 2.030541 2.454060 2.853011 8 H 3.905380 1.070000 2.030541 3.104205 2.082729 9 H 1.070000 2.701906 2.774823 2.215670 3.836096 10 H 1.070000 3.889343 3.315200 2.215670 4.250430 6 7 8 9 10 6 H 0.000000 7 H 3.515552 0.000000 8 H 3.997787 1.853294 0.000000 9 H 3.014010 2.007354 3.726356 0.000000 10 H 2.301199 3.581747 4.955385 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510691 0.440454 0.000688 2 6 0 1.322570 0.565481 -0.000685 3 6 0 0.690696 -0.538209 0.001548 4 6 0 -0.476768 -0.615136 -0.001742 5 1 0 1.444946 -1.285259 0.007702 6 1 0 -1.006459 -1.535144 -0.006440 7 1 0 0.784207 1.490178 0.000780 8 1 0 2.392558 0.569371 -0.004029 9 1 0 -1.223055 1.471068 -0.000249 10 1 0 -2.547043 0.174248 0.003383 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9881716 6.7937772 5.1901757 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.854791677438 0.832337136336 0.001299271408 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 2.499295307443 1.068604730151 -0.001294671949 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 1.305226247563 -1.017067400913 0.002925284502 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 C4 Shell 4 SP 6 bf 13 - 16 -0.900960293475 -1.162439166245 -0.003291463683 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.730552040792 -2.428788366290 0.014555583536 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 H6 Shell 6 S 6 bf 18 - 18 -1.901931549133 -2.901000942351 -0.012169257980 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 1.481937192856 2.816027666397 0.001473428181 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 4.521279026718 1.075954372960 -0.007613211553 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 -2.311239703266 2.779915188963 -0.000469989909 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.813214512530 0.329280284354 0.006392926057 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 72.9928602696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.192298478752 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0144 ********************************************************************** 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 -- -1.14600 -0.94146 -0.84280 -0.67952 -0.64913 Alpha occ. eigenvalues -- -0.55031 -0.51109 -0.48314 -0.46771 -0.42458 Alpha occ. eigenvalues -- -0.32027 Alpha virt. eigenvalues -- -0.01866 0.09129 0.15705 0.18920 0.21158 Alpha virt. eigenvalues -- 0.22110 0.22443 0.23216 0.24079 0.24829 Alpha virt. eigenvalues -- 0.26017 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14600 -0.94146 -0.84280 -0.67952 -0.64913 1 1 C 1S 0.17693 0.44922 0.50509 0.27172 -0.06362 2 1PX 0.10023 0.04844 -0.04713 -0.26024 -0.11463 3 1PY -0.05391 -0.10873 0.08129 0.13884 -0.29662 4 1PZ -0.00011 -0.00022 0.00001 0.00084 -0.00036 5 2 C 1S 0.39086 -0.42506 0.35824 -0.21091 0.19417 6 1PX -0.12505 -0.04948 0.03460 0.11739 0.38718 7 1PY -0.15436 0.09011 0.12140 -0.36572 0.08926 8 1PZ 0.00029 -0.00026 -0.00002 0.00091 -0.00103 9 3 C 1S 0.60604 -0.14911 -0.22209 0.22673 -0.12492 10 1PX -0.09206 -0.34057 0.18767 0.36007 0.17856 11 1PY 0.09530 -0.14051 0.27236 -0.26347 -0.19592 12 1PZ -0.00054 -0.00032 0.00007 0.00222 -0.00019 13 4 C 1S 0.47411 0.43671 -0.17741 -0.20244 0.16108 14 1PX 0.19133 -0.18952 -0.26953 0.02105 -0.35281 15 1PY 0.05669 0.01590 0.24068 -0.06477 -0.34570 16 1PZ 0.00056 0.00004 -0.00016 0.00096 -0.00178 17 5 H 1S 0.21110 -0.13273 -0.12792 0.37553 0.12020 18 6 H 1S 0.15042 0.23941 -0.11209 -0.06491 0.38561 19 7 H 1S 0.15103 -0.13052 0.23417 -0.32052 0.01743 20 8 H 1S 0.12334 -0.21824 0.18773 -0.03943 0.34781 21 9 H 1S 0.08053 0.16163 0.29168 0.16176 -0.22815 22 10 H 1S 0.04868 0.20545 0.25871 0.27453 0.08356 6 7 8 9 10 O O O O O Eigenvalues -- -0.55031 -0.51109 -0.48314 -0.46771 -0.42458 1 1 C 1S 0.01681 0.04362 0.00012 0.03488 0.08031 2 1PX -0.13822 0.60662 0.00532 -0.18616 0.11316 3 1PY 0.44270 0.20217 -0.00396 -0.14310 -0.38591 4 1PZ 0.00074 -0.00199 0.27125 0.00488 -0.00453 5 2 C 1S 0.03387 -0.06087 -0.00047 -0.00559 -0.07442 6 1PX 0.15700 0.34825 -0.00395 0.47411 -0.02961 7 1PY 0.44125 -0.10453 0.00698 -0.10823 0.36842 8 1PZ -0.00090 -0.00131 0.44586 0.00235 -0.00716 9 3 C 1S -0.00678 -0.05254 0.00038 -0.00213 0.06433 10 1PX -0.22936 0.08156 0.00313 -0.36515 0.07432 11 1PY -0.38072 -0.12654 -0.00470 0.07224 -0.41147 12 1PZ 0.00018 -0.00033 0.65303 0.00535 -0.00734 13 4 C 1S -0.04494 0.09465 -0.00031 0.04539 -0.02976 14 1PX 0.33041 -0.13835 -0.00560 0.32524 -0.01640 15 1PY -0.26937 0.19239 0.00167 0.25613 0.42012 16 1PZ 0.00045 -0.00080 0.54853 0.00881 -0.00599 17 5 H 1S 0.08155 0.09903 0.00712 -0.21954 0.34800 18 6 H 1S 0.01925 -0.03424 -0.00094 -0.27762 -0.32503 19 7 H 1S 0.25557 -0.18140 0.00627 -0.27485 0.22902 20 8 H 1S 0.14331 0.22315 -0.00397 0.36629 -0.05547 21 9 H 1S 0.29831 0.26668 -0.00138 -0.15706 -0.22151 22 10 H 1S 0.03034 -0.44495 -0.00267 0.18798 0.03930 11 12 13 14 15 O V V V V Eigenvalues -- -0.32027 -0.01866 0.09129 0.15705 0.18920 1 1 C 1S 0.00014 0.00036 -0.00157 -0.29191 0.11151 2 1PX 0.00233 0.00180 -0.00093 -0.33565 0.24585 3 1PY -0.00006 -0.00054 0.00199 0.39501 -0.09544 4 1PZ 0.65194 0.64148 0.29974 -0.00045 -0.00112 5 2 C 1S 0.00032 -0.00043 -0.00103 -0.11408 -0.10360 6 1PX -0.00253 0.00177 -0.00077 0.05125 0.27712 7 1PY -0.00068 0.00085 0.00117 0.20514 0.39278 8 1PZ -0.54571 0.56593 -0.42787 0.00179 -0.00102 9 3 C 1S -0.00013 -0.00021 -0.00034 -0.02408 0.01202 10 1PX 0.00195 0.00103 -0.00182 -0.04340 0.36613 11 1PY -0.00085 -0.00109 0.00345 0.27110 0.37668 12 1PZ -0.27524 -0.29578 0.64046 -0.00495 -0.00040 13 4 C 1S -0.00046 0.00043 0.00067 0.20917 -0.03527 14 1PX -0.00209 0.00136 0.00030 -0.23860 0.47029 15 1PY -0.00200 0.00162 0.00363 0.46959 -0.02349 16 1PZ 0.44877 -0.42512 -0.56289 0.00418 0.00190 17 5 H 1S 0.00013 0.00019 0.00303 0.36854 0.05269 18 6 H 1S 0.00053 -0.00026 0.00213 0.20286 0.28224 19 7 H 1S 0.00056 0.00037 -0.00123 -0.09624 -0.14341 20 8 H 1S -0.00086 -0.00032 0.00118 0.02901 -0.22992 21 9 H 1S 0.00045 -0.00039 -0.00058 -0.05872 -0.06337 22 10 H 1S -0.00071 0.00035 0.00080 0.02529 0.13140 16 17 18 19 20 V V V V V Eigenvalues -- 0.21158 0.22110 0.22443 0.23216 0.24079 1 1 C 1S -0.20810 -0.06927 -0.38783 -0.19098 0.28073 2 1PX -0.05003 0.36498 0.06472 0.35792 0.04849 3 1PY 0.13354 0.20274 -0.37220 0.22058 0.09410 4 1PZ 0.00023 -0.00116 -0.00029 -0.00080 -0.00026 5 2 C 1S 0.01430 -0.15458 -0.28641 0.29336 -0.11189 6 1PX 0.35615 -0.33484 0.03399 0.07892 0.23889 7 1PY -0.27597 -0.14519 -0.12474 0.02206 -0.34201 8 1PZ -0.00141 0.00132 0.00009 -0.00030 -0.00040 9 3 C 1S 0.01007 -0.10270 -0.09380 -0.13846 -0.21747 10 1PX 0.27486 0.01608 -0.03529 -0.12083 -0.29191 11 1PY -0.25283 -0.15725 0.22622 0.02161 0.21607 12 1PZ 0.00240 -0.00025 -0.00097 -0.00025 -0.00133 13 4 C 1S 0.21797 -0.16756 0.02793 0.18497 -0.13846 14 1PX 0.04816 0.14607 0.04027 -0.15683 0.07768 15 1PY 0.26797 0.18104 -0.07200 -0.23276 -0.10697 16 1PZ 0.00038 0.00147 0.00015 -0.00089 0.00012 17 5 H 1S -0.37963 -0.05863 0.22493 0.18236 0.40325 18 6 H 1S 0.08660 0.33763 -0.07720 -0.37479 0.05371 19 7 H 1S 0.41481 0.07749 0.26704 -0.18771 0.45231 20 8 H 1S -0.35218 0.42359 0.16298 -0.27389 -0.13784 21 9 H 1S 0.01612 -0.25227 0.56851 -0.11927 -0.31906 22 10 H 1S 0.15482 0.42375 0.24836 0.49856 -0.12926 21 22 V V Eigenvalues -- 0.24829 0.26017 1 1 C 1S -0.10664 -0.03507 2 1PX 0.03887 0.15797 3 1PY -0.20353 0.05986 4 1PZ -0.00006 -0.00015 5 2 C 1S 0.40052 -0.23819 6 1PX 0.07330 0.23922 7 1PY -0.07520 0.16189 8 1PZ 0.00015 -0.00054 9 3 C 1S -0.06215 0.62984 10 1PX -0.35602 -0.20272 11 1PY -0.18472 0.13109 12 1PZ -0.00070 -0.00081 13 4 C 1S -0.40519 -0.36503 14 1PX 0.02299 -0.40121 15 1PY 0.24848 -0.07073 16 1PZ 0.00060 -0.00111 17 5 H 1S 0.11667 -0.18423 18 6 H 1S 0.42204 0.02420 19 7 H 1S -0.20132 0.12834 20 8 H 1S -0.30546 -0.02737 21 9 H 1S 0.23595 -0.06315 22 10 H 1S 0.04281 0.14185 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15189 2 1PX -0.04198 1.06013 3 1PY 0.03909 0.05554 1.06974 4 1PZ -0.00001 0.00006 0.00023 0.99730 5 2 C 1S -0.03753 -0.02933 -0.00080 0.00069 1.10879 6 1PX 0.02475 0.01284 -0.00021 -0.00173 0.03728 7 1PY -0.00379 0.01118 -0.04273 -0.00111 0.06763 8 1PZ -0.00071 -0.00184 0.00094 -0.46957 0.00001 9 3 C 1S 0.00061 -0.00792 -0.00826 0.00003 0.29363 10 1PX 0.00985 0.01769 -0.01442 -0.00001 0.23703 11 1PY -0.02052 -0.00649 0.01631 0.00047 0.47420 12 1PZ 0.00008 0.00030 -0.00012 -0.00448 -0.00082 13 4 C 1S 0.25553 0.32611 -0.31824 -0.00126 0.00955 14 1PX -0.29943 -0.26874 0.34813 -0.00107 0.00972 15 1PY 0.37935 0.41079 -0.34163 -0.00405 -0.01076 16 1PZ 0.00068 0.00223 -0.00100 0.88287 -0.00011 17 5 H 1S 0.06697 0.07668 -0.07529 -0.00098 0.01861 18 6 H 1S -0.00317 -0.00778 0.00023 0.00006 0.06784 19 7 H 1S 0.00672 0.02189 0.00562 -0.00005 0.54714 20 8 H 1S 0.01246 0.00881 0.00253 -0.00011 0.55486 21 9 H 1S 0.57205 0.22184 0.77174 0.00005 0.00016 22 10 H 1S 0.58334 -0.76612 -0.21836 0.00122 0.01368 6 7 8 9 10 6 1PX 1.10914 7 1PY -0.03741 1.08303 8 1PZ 0.00007 -0.00033 0.99330 9 3 C 1S -0.24024 -0.40315 0.00081 1.02560 10 1PX -0.07337 -0.30449 -0.00150 0.03095 1.03869 11 1PY -0.31942 -0.45929 0.00403 -0.06889 -0.03928 12 1PZ 0.00212 0.00163 0.88286 0.00009 -0.00025 13 4 C 1S -0.00025 -0.02512 0.00005 0.37782 -0.54112 14 1PX 0.00081 0.00090 -0.00021 0.51240 -0.53227 15 1PY -0.01459 0.00566 -0.00055 0.05046 -0.07069 16 1PZ 0.00039 0.00008 -0.00053 0.00119 -0.00261 17 5 H 1S -0.00153 -0.01806 0.00041 0.52674 0.50774 18 6 H 1S -0.04751 -0.06946 0.00104 -0.00235 -0.00187 19 7 H 1S -0.39074 0.71605 -0.00005 0.01452 0.01237 20 8 H 1S 0.81487 0.01871 -0.00155 -0.00768 -0.01290 21 9 H 1S -0.01103 -0.00569 0.00018 -0.00970 0.00799 22 10 H 1S -0.00988 0.00696 0.00007 0.03704 -0.04222 11 12 13 14 15 11 1PY 1.09263 12 1PZ 0.00003 1.00460 13 4 C 1S -0.04412 -0.00108 1.05564 14 1PX -0.08597 -0.00213 -0.03604 1.00897 15 1PY 0.15471 -0.00056 -0.04402 0.04871 1.07356 16 1PZ 0.00035 0.46957 -0.00013 0.00001 0.00006 17 5 H 1S -0.64245 0.00318 -0.01293 0.00324 0.00052 18 6 H 1S 0.00483 -0.00046 0.52796 -0.39531 -0.72635 19 7 H 1S -0.02185 0.00032 -0.01439 -0.01205 -0.00068 20 8 H 1S 0.00461 -0.00036 0.05366 0.05473 0.01172 21 9 H 1S -0.00206 0.00010 -0.00236 0.00857 -0.03322 22 10 H 1S -0.00059 -0.00031 -0.02265 0.01808 -0.01499 16 17 18 19 20 16 1PZ 1.00481 17 5 H 1S 0.00037 0.83966 18 6 H 1S -0.00276 -0.03540 0.85936 19 7 H 1S -0.00026 0.08789 0.01148 0.84795 20 8 H 1S 0.00052 -0.01595 -0.01320 -0.01497 0.85641 21 9 H 1S -0.00025 -0.00064 0.06370 0.04767 0.00141 22 10 H 1S 0.00023 -0.01230 -0.01446 0.00073 -0.00057 21 22 21 9 H 1S 0.85951 22 10 H 1S -0.01980 0.85931 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15189 2 1PX 0.00000 1.06013 3 1PY 0.00000 0.00000 1.06974 4 1PZ 0.00000 0.00000 0.00000 0.99730 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10879 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 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 1.10914 7 1PY 0.00000 1.08303 8 1PZ 0.00000 0.00000 0.99330 9 3 C 1S 0.00000 0.00000 0.00000 1.02560 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03869 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 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 1.09263 12 1PZ 0.00000 1.00460 13 4 C 1S 0.00000 0.00000 1.05564 14 1PX 0.00000 0.00000 0.00000 1.00897 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07356 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 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 1PZ 1.00481 17 5 H 1S 0.00000 0.83966 18 6 H 1S 0.00000 0.00000 0.85936 19 7 H 1S 0.00000 0.00000 0.00000 0.84795 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85641 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 0.85951 22 10 H 1S 0.00000 0.85931 Gross orbital populations: 1 1 1 C 1S 1.15189 2 1PX 1.06013 3 1PY 1.06974 4 1PZ 0.99730 5 2 C 1S 1.10879 6 1PX 1.10914 7 1PY 1.08303 8 1PZ 0.99330 9 3 C 1S 1.02560 10 1PX 1.03869 11 1PY 1.09263 12 1PZ 1.00460 13 4 C 1S 1.05564 14 1PX 1.00897 15 1PY 1.07356 16 1PZ 1.00481 17 5 H 1S 0.83966 18 6 H 1S 0.85936 19 7 H 1S 0.84795 20 8 H 1S 0.85641 21 9 H 1S 0.85951 22 10 H 1S 0.85931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.279064 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.294255 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161520 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142979 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839656 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859355 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 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.847946 0.000000 0.000000 0.000000 8 H 0.000000 0.856407 0.000000 0.000000 9 H 0.000000 0.000000 0.859509 0.000000 10 H 0.000000 0.000000 0.000000 0.859308 Mulliken charges: 1 1 C -0.279064 2 C -0.294255 3 C -0.161520 4 C -0.142979 5 H 0.160344 6 H 0.140645 7 H 0.152054 8 H 0.143593 9 H 0.140491 10 H 0.140692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002119 2 C 0.001392 3 C -0.001177 4 C -0.002335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0941 Y= 0.0387 Z= 0.0017 Tot= 0.1017 N-N= 7.299286026965D+01 E-N=-1.182406001380D+02 KE=-1.332850393751D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.146003 -1.102759 2 O -0.941459 -0.912641 3 O -0.842800 -0.817759 4 O -0.679525 -0.656859 5 O -0.649134 -0.613657 6 O -0.550310 -0.473524 7 O -0.511089 -0.489352 8 O -0.483135 -0.433104 9 O -0.467709 -0.443838 10 O -0.424577 -0.403466 11 O -0.320268 -0.317293 12 V -0.018663 -0.259300 13 V 0.091289 -0.185997 14 V 0.157049 -0.180301 15 V 0.189199 -0.128495 16 V 0.211583 -0.190173 17 V 0.221098 -0.195742 18 V 0.224432 -0.213698 19 V 0.232160 -0.202443 20 V 0.240791 -0.184880 21 V 0.248286 -0.168926 22 V 0.260168 -0.123906 Total kinetic energy from orbitals=-1.332850393751D+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 -0.066773408 0.061457101 0.020549097 2 6 0.128593438 0.084117819 0.028045941 3 6 -0.075407561 0.360461845 0.117767162 4 6 0.062448729 -0.514903289 -0.169382983 5 1 -0.051496283 0.005994645 0.001962261 6 1 -0.030497942 -0.013919118 -0.004570293 7 1 0.018355868 0.007536904 0.002691454 8 1 0.012239691 0.010601439 0.003388216 9 1 0.000798957 -0.003111747 -0.001166950 10 1 0.001738511 0.001764402 0.000716094 ------------------------------------------------------------------- Cartesian Forces: Max 0.514903289 RMS 0.127120674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.493301579 RMS 0.094554564 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 --- 0.01062 0.01062 0.03392 0.03785 0.03785 Eigenvalues --- 0.04626 0.05131 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34847 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38311 0.38311 0.75685 1.21467 RFO step: Lambda=-2.32935771D-01 EMin= 1.06238377D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.08915451 RMS(Int)= 0.00450651 Iteration 2 RMS(Cart)= 0.00735504 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79224 -0.09002 0.00000 -0.10216 -0.10216 2.69008 R2 2.02201 -0.00035 0.00000 -0.00038 -0.00038 2.02163 R3 2.02201 -0.00219 0.00000 -0.00239 -0.00239 2.01962 R4 2.40330 0.19225 0.00000 0.12816 0.12816 2.53146 R5 2.02201 0.01288 0.00000 0.01404 0.01404 2.03605 R6 2.02201 0.01034 0.00000 0.01127 0.01127 2.03328 R7 2.21098 0.49330 0.00000 0.22485 0.22485 2.43583 R8 2.00615 0.04276 0.00000 0.04580 0.04580 2.05195 R9 2.00615 0.03350 0.00000 0.03588 0.03588 2.04202 A1 2.09440 0.00366 0.00000 0.00615 0.00615 2.10055 A2 2.09440 -0.00046 0.00000 -0.00077 -0.00077 2.09363 A3 2.09440 -0.00321 0.00000 -0.00538 -0.00538 2.08901 A4 2.09440 0.01196 0.00000 0.02009 0.02009 2.11448 A5 2.09440 0.00707 0.00000 0.01188 0.01188 2.10627 A6 2.09440 -0.01904 0.00000 -0.03197 -0.03197 2.06243 A7 2.15655 0.02567 0.00000 0.03740 0.03740 2.19394 A8 1.83144 0.01663 0.00000 0.03079 0.03079 1.86223 A9 2.29520 -0.04231 0.00000 -0.06819 -0.06819 2.22701 A10 2.28002 -0.00582 0.00000 -0.00848 -0.00848 2.27154 A11 1.84417 0.00767 0.00000 0.01224 0.01224 1.85641 A12 2.15900 -0.00186 0.00000 -0.00376 -0.00376 2.15523 D1 0.00708 -0.00011 0.00000 -0.00031 -0.00031 0.00677 D2 -3.13550 -0.00010 0.00000 -0.00027 -0.00027 -3.13577 D3 -3.13452 -0.00011 0.00000 -0.00031 -0.00031 -3.13482 D4 0.00609 -0.00010 0.00000 -0.00027 -0.00027 0.00583 D5 0.00713 -0.00013 0.00000 -0.00030 -0.00030 0.00684 D6 -3.13347 -0.00016 0.00000 -0.00040 -0.00041 -3.13387 D7 -3.13446 -0.00011 0.00000 -0.00026 -0.00026 -3.13471 D8 0.00813 -0.00015 0.00000 -0.00036 -0.00037 0.00776 D9 -0.00855 -0.00001 0.00000 -0.00003 -0.00002 -0.00858 D10 3.13418 -0.00004 0.00000 -0.00008 -0.00007 3.13410 D11 3.13176 0.00009 0.00000 0.00019 0.00019 3.13195 D12 -0.00870 0.00007 0.00000 0.00014 0.00014 -0.00856 Item Value Threshold Converged? Maximum Force 0.493302 0.000450 NO RMS Force 0.094555 0.000300 NO Maximum Displacement 0.256079 0.001800 NO RMS Displacement 0.094989 0.001200 NO Predicted change in Energy=-1.134727D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809469 1.169517 -0.017649 2 6 0 -0.789798 4.006612 0.921777 3 6 0 -1.882793 3.271984 0.676450 4 6 0 -1.891398 2.047104 0.275104 5 1 0 -2.738665 3.908356 0.880347 6 1 0 -2.796593 1.485308 0.094303 7 1 0 0.198067 3.598624 0.785665 8 1 0 -0.876863 5.023857 1.261387 9 1 0 0.201347 1.501893 0.093011 10 1 0 -1.005642 0.172861 -0.349907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.988648 0.000000 3 C 2.460522 1.339590 0.000000 4 C 1.423529 2.339098 1.288986 0.000000 5 H 3.468348 1.951781 1.085846 2.132708 0.000000 6 H 2.015172 3.326997 2.089529 1.080593 2.548016 7 H 2.749728 1.077431 2.109170 2.652122 2.954537 8 H 4.061578 1.075965 2.103119 3.295921 2.203597 9 H 1.069799 2.818304 2.795937 2.170252 3.880030 10 H 1.068738 4.044924 3.380438 2.165175 4.297769 6 7 8 9 10 6 H 0.000000 7 H 3.729889 0.000000 8 H 4.191512 1.847450 0.000000 9 H 2.997986 2.208180 3.864177 0.000000 10 H 2.264364 3.804509 5.113219 1.849142 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535248 0.483127 0.000753 2 6 0 1.452966 0.534074 -0.000712 3 6 0 0.689942 -0.566967 0.001573 4 6 0 -0.598850 -0.589061 -0.001819 5 1 0 1.367074 -1.415799 0.007668 6 1 0 -1.179498 -1.500382 -0.006541 7 1 0 1.012558 1.517384 0.000525 8 1 0 2.526251 0.458238 -0.003880 9 1 0 -1.195532 1.497554 0.000070 10 1 0 -2.583713 0.275969 0.003386 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6060260 6.1219401 4.7703219 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 71.5191130659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 -0.000041 -0.000014 0.025238 Ang= -2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.898641435078E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0068 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 -0.048217992 0.054006632 0.018024809 2 6 0.022836277 0.007318055 0.002451016 3 6 0.006329258 0.172226988 0.056529664 4 6 0.048276276 -0.230659982 -0.076149500 5 1 -0.026342417 -0.007546551 -0.002379975 6 1 -0.021016926 0.002183500 0.000678835 7 1 0.005266405 0.005060054 0.001865008 8 1 0.006327012 0.002568829 0.000697587 9 1 0.003240741 -0.003611666 -0.001340331 10 1 0.003301366 -0.001545860 -0.000377113 ------------------------------------------------------------------- Cartesian Forces: Max 0.230659982 RMS 0.058230862 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 0.189211576 RMS 0.036424337 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= -1.02D-01 DEPred=-1.13D-01 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.03D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.01062 0.03380 0.03785 0.03785 Eigenvalues --- 0.04584 0.05131 0.15708 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16162 0.21938 0.22263 Eigenvalues --- 0.33779 0.37228 0.37230 0.37230 0.37286 Eigenvalues --- 0.38300 0.38640 0.82959 1.33579 RFO step: Lambda=-5.39917697D-02 EMin= 1.06238350D-02 Quartic linear search produced a step of 1.09500. Iteration 1 RMS(Cart)= 0.10274646 RMS(Int)= 0.03167770 Iteration 2 RMS(Cart)= 0.04312284 RMS(Int)= 0.00084563 Iteration 3 RMS(Cart)= 0.00085904 RMS(Int)= 0.00004020 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00004020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69008 -0.06514 -0.11187 -0.23154 -0.34341 2.34667 R2 2.02163 0.00180 -0.00042 0.00914 0.00873 2.03035 R3 2.01962 0.00095 -0.00261 0.00711 0.00450 2.02412 R4 2.53146 0.03721 0.14034 -0.06825 0.07209 2.60355 R5 2.03605 0.00268 0.01538 -0.00163 0.01374 2.04979 R6 2.03328 0.00214 0.01234 -0.00137 0.01097 2.04425 R7 2.43583 0.18921 0.24621 0.00149 0.24770 2.68353 R8 2.05195 0.01589 0.05015 0.02699 0.07714 2.12909 R9 2.04202 0.01636 0.03929 0.03964 0.07892 2.12095 A1 2.10055 0.00395 0.00674 0.03480 0.04154 2.14209 A2 2.09363 0.00159 -0.00084 0.01585 0.01501 2.10864 A3 2.08901 -0.00555 -0.00590 -0.05066 -0.05655 2.03246 A4 2.11448 0.00514 0.02200 0.03854 0.06054 2.17502 A5 2.10627 0.00406 0.01301 0.03264 0.04565 2.15192 A6 2.06243 -0.00920 -0.03500 -0.07118 -0.10618 1.95625 A7 2.19394 0.00419 0.04095 0.00284 0.04379 2.23773 A8 1.86223 0.02094 0.03371 0.19376 0.22748 2.08971 A9 2.22701 -0.02513 -0.07466 -0.19660 -0.27126 1.95574 A10 2.27154 -0.01093 -0.00928 -0.07606 -0.08534 2.18620 A11 1.85641 0.01914 0.01340 0.16584 0.17924 2.03566 A12 2.15523 -0.00821 -0.00412 -0.08978 -0.09390 2.06133 D1 0.00677 -0.00012 -0.00034 -0.00430 -0.00465 0.00211 D2 -3.13577 -0.00011 -0.00030 -0.00388 -0.00416 -3.13993 D3 -3.13482 -0.00012 -0.00034 -0.00439 -0.00474 -3.13956 D4 0.00583 -0.00011 -0.00029 -0.00397 -0.00424 0.00158 D5 0.00684 -0.00013 -0.00032 -0.00314 -0.00339 0.00345 D6 -3.13387 -0.00016 -0.00044 -0.00390 -0.00442 -3.13830 D7 -3.13471 -0.00012 -0.00028 -0.00285 -0.00305 -3.13777 D8 0.00776 -0.00015 -0.00040 -0.00361 -0.00409 0.00367 D9 -0.00858 0.00000 -0.00003 0.00012 0.00017 -0.00841 D10 3.13410 -0.00002 -0.00008 -0.00048 -0.00046 3.13364 D11 3.13195 0.00006 0.00021 0.00127 0.00138 3.13333 D12 -0.00856 0.00003 0.00015 0.00066 0.00075 -0.00781 Item Value Threshold Converged? Maximum Force 0.189212 0.000450 NO RMS Force 0.036424 0.000300 NO Maximum Displacement 0.360232 0.001800 NO RMS Displacement 0.127875 0.001200 NO Predicted change in Energy=-1.719923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891795 1.213499 -0.003703 2 6 0 -0.710968 4.046351 0.935568 3 6 0 -1.824741 3.277355 0.678055 4 6 0 -1.878114 1.929087 0.235442 5 1 0 -2.852306 3.717730 0.817896 6 1 0 -2.887292 1.461350 0.085545 7 1 0 0.312639 3.704880 0.825077 8 1 0 -0.763121 5.072008 1.275480 9 1 0 0.118761 1.560820 0.108169 10 1 0 -1.014871 0.203036 -0.337042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989981 0.000000 3 C 2.365309 1.377737 0.000000 4 C 1.241806 2.516985 1.420064 0.000000 5 H 3.284783 2.169600 1.126665 2.118383 0.000000 6 H 2.012810 3.484416 2.185853 1.122358 2.372511 7 H 2.888689 1.084704 2.184671 2.881061 3.164979 8 H 4.067058 1.081772 2.169040 3.493256 2.531432 9 H 1.074416 2.747890 2.654893 2.034534 3.739412 10 H 1.071119 4.059921 3.337326 2.013002 4.130753 6 7 8 9 10 6 H 0.000000 7 H 3.977423 0.000000 8 H 4.354870 1.796986 0.000000 9 H 3.007783 2.269039 3.803783 0.000000 10 H 2.295189 3.921188 5.135220 1.823982 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437337 0.534349 0.000994 2 6 0 1.551489 0.451322 -0.000959 3 6 0 0.645482 -0.586610 0.001613 4 6 0 -0.772754 -0.514653 -0.001646 5 1 0 1.015091 -1.650911 0.006800 6 1 0 -1.350970 -1.476593 -0.006591 7 1 0 1.284247 1.502587 -0.002949 8 1 0 2.623197 0.304101 -0.001557 9 1 0 -0.984773 1.508795 0.004220 10 1 0 -2.508070 0.505570 0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9413374 5.9712211 4.6938398 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 71.2244490667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999062 -0.000078 0.000001 0.043311 Ang= -4.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.684716666319E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0052 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 0.124822667 -0.090860392 -0.030339903 2 6 -0.036516649 -0.026803873 -0.008957347 3 6 0.016769465 0.072961162 0.024144481 4 6 -0.131988385 0.054414153 0.018370087 5 1 0.015088225 0.000044928 0.000157851 6 1 -0.000295186 0.011174626 0.003641747 7 1 -0.005362477 -0.001567069 -0.000447486 8 1 -0.002755173 -0.003062855 -0.001120931 9 1 0.011868739 -0.004103450 -0.001444859 10 1 0.008368774 -0.012197229 -0.004003640 ------------------------------------------------------------------- Cartesian Forces: Max 0.131988385 RMS 0.042663777 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 0.183859186 RMS 0.034810257 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 2 3 DE= -2.14D-02 DEPred=-1.72D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 8.4853D-01 1.8851D+00 Trust test= 1.24D+00 RLast= 6.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.01062 0.03124 0.03785 0.03785 Eigenvalues --- 0.04414 0.05131 0.12422 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16171 0.21878 0.22270 Eigenvalues --- 0.36894 0.37230 0.37230 0.37275 0.37795 Eigenvalues --- 0.38358 0.64947 0.81042 0.92691 RFO step: Lambda=-3.34502547D-02 EMin= 1.06238370D-02 Quartic linear search produced a step of -0.34926. Iteration 1 RMS(Cart)= 0.07113658 RMS(Int)= 0.00872958 Iteration 2 RMS(Cart)= 0.01190137 RMS(Int)= 0.00002161 Iteration 3 RMS(Cart)= 0.00002586 RMS(Int)= 0.00001186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34667 0.18386 0.11994 0.12985 0.24979 2.59646 R2 2.03035 0.00969 -0.00305 0.01995 0.01690 2.04726 R3 2.02412 0.01179 -0.00157 0.02119 0.01962 2.04374 R4 2.60355 -0.05560 -0.02518 -0.01229 -0.03747 2.56608 R5 2.04979 -0.00452 -0.00480 -0.00164 -0.00644 2.04335 R6 2.04425 -0.00312 -0.00383 -0.00056 -0.00439 2.03986 R7 2.68353 0.04328 -0.08651 0.15192 0.06540 2.74894 R8 2.12909 -0.01372 -0.02694 0.01495 -0.01199 2.11710 R9 2.12095 -0.00488 -0.02756 0.03086 0.00330 2.12424 A1 2.14209 0.00439 -0.01451 0.03604 0.02153 2.16362 A2 2.10864 0.00771 -0.00524 0.03416 0.02892 2.13756 A3 2.03246 -0.01210 0.01975 -0.07020 -0.05045 1.98201 A4 2.17502 -0.00254 -0.02114 0.01901 -0.00214 2.17288 A5 2.15192 -0.00170 -0.01594 0.01632 0.00038 2.15230 A6 1.95625 0.00424 0.03708 -0.03533 0.00176 1.95801 A7 2.23773 -0.00592 -0.01529 -0.00057 -0.01587 2.22186 A8 2.08971 -0.00372 -0.07945 0.10410 0.02465 2.11436 A9 1.95574 0.00964 0.09474 -0.10352 -0.00878 1.94696 A10 2.18620 0.00785 0.02981 -0.02667 0.00313 2.18933 A11 2.03566 0.00742 -0.06260 0.12661 0.06401 2.09966 A12 2.06133 -0.01527 0.03280 -0.09994 -0.06714 1.99419 D1 0.00211 -0.00005 0.00163 -0.00361 -0.00198 0.00013 D2 -3.13993 -0.00004 0.00145 -0.00323 -0.00178 3.14147 D3 -3.13956 -0.00004 0.00165 -0.00359 -0.00193 -3.14149 D4 0.00158 -0.00004 0.00148 -0.00321 -0.00173 -0.00015 D5 0.00345 -0.00007 0.00118 -0.00252 -0.00136 0.00209 D6 -3.13830 -0.00007 0.00155 -0.00310 -0.00153 -3.13983 D7 -3.13777 -0.00008 0.00107 -0.00244 -0.00140 -3.13917 D8 0.00367 -0.00008 0.00143 -0.00302 -0.00157 0.00210 D9 -0.00841 0.00000 -0.00006 0.00014 0.00006 -0.00834 D10 3.13364 -0.00001 0.00016 -0.00029 -0.00016 3.13348 D11 3.13333 0.00000 -0.00048 0.00067 0.00022 3.13355 D12 -0.00781 -0.00001 -0.00026 0.00024 0.00000 -0.00781 Item Value Threshold Converged? Maximum Force 0.183859 0.000450 NO RMS Force 0.034810 0.000300 NO Maximum Displacement 0.171678 0.001800 NO RMS Displacement 0.082592 0.001200 NO Predicted change in Energy=-2.835307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829111 1.147795 -0.025814 2 6 0 -0.738419 4.064686 0.941935 3 6 0 -1.852361 3.328426 0.695013 4 6 0 -1.913852 1.947631 0.241468 5 1 0 -2.876012 3.762285 0.832944 6 1 0 -2.957295 1.549238 0.114532 7 1 0 0.273588 3.702014 0.825687 8 1 0 -0.767872 5.089265 1.280425 9 1 0 0.200213 1.469972 0.075999 10 1 0 -0.930685 0.124803 -0.361700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.074576 0.000000 3 C 2.514316 1.357909 0.000000 4 C 1.373988 2.520757 1.454674 0.000000 5 H 3.429699 2.161627 1.120322 2.137420 0.000000 6 H 2.170259 3.454777 2.173326 1.124102 2.328154 7 H 2.909474 1.081297 2.162476 2.864274 3.150186 8 H 4.152734 1.079447 2.149273 3.501794 2.530883 9 H 1.083361 2.891956 2.837268 2.173662 3.910349 10 H 1.081503 4.154408 3.497046 2.157112 4.294502 6 7 8 9 10 6 H 0.000000 7 H 3.946998 0.000000 8 H 4.322577 1.793291 0.000000 9 H 3.158738 2.355722 3.935367 0.000000 10 H 2.522491 3.956842 5.231535 1.811074 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534893 0.526009 0.001062 2 6 0 1.539645 0.510946 -0.001135 3 6 0 0.725235 -0.575629 0.001714 4 6 0 -0.729391 -0.587095 -0.001585 5 1 0 1.144982 -1.614333 0.006885 6 1 0 -1.183133 -1.615540 -0.006469 7 1 0 1.193848 1.535453 -0.004526 8 1 0 2.617038 0.444396 -0.000553 9 1 0 -1.161839 1.543103 0.005846 10 1 0 -2.614469 0.461529 -0.001520 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2138631 5.6954935 4.4435073 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 70.1807848373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 0.000087 0.000016 -0.024391 Ang= 2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.506987027164E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0039 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 -0.035429980 0.025163390 0.008428739 2 6 -0.022815912 -0.016172970 -0.005409742 3 6 0.010637395 0.021190622 0.007006985 4 6 0.027962843 -0.034246014 -0.011386424 5 1 0.013271604 -0.000138720 0.000055042 6 1 0.015814568 0.003680442 0.001152761 7 1 -0.002589729 -0.001755119 -0.000540065 8 1 -0.002007108 -0.000750521 -0.000312182 9 1 -0.004270977 0.000514139 0.000177497 10 1 -0.000572705 0.002514751 0.000827391 ------------------------------------------------------------------- Cartesian Forces: Max 0.035429980 RMS 0.014081133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050042053 RMS 0.011314750 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.78D-02 DEPred=-2.84D-02 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.4270D+00 8.6110D-01 Trust test= 6.27D-01 RLast= 2.87D-01 DXMaxT set to 8.61D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.01062 0.02986 0.03785 0.03785 Eigenvalues --- 0.04402 0.05131 0.12871 0.15993 0.16000 Eigenvalues --- 0.16000 0.16038 0.16060 0.21844 0.22208 Eigenvalues --- 0.36880 0.37226 0.37230 0.37270 0.37552 Eigenvalues --- 0.38340 0.73593 0.88843 0.94323 RFO step: Lambda=-3.80746344D-03 EMin= 1.06238371D-02 Quartic linear search produced a step of -0.22993. Iteration 1 RMS(Cart)= 0.03968597 RMS(Int)= 0.00064139 Iteration 2 RMS(Cart)= 0.00072744 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59646 -0.05004 -0.05743 -0.00211 -0.05954 2.53692 R2 2.04726 -0.00389 -0.00389 -0.00413 -0.00802 2.03924 R3 2.04374 -0.00258 -0.00451 -0.00030 -0.00481 2.03893 R4 2.56608 -0.03375 0.00862 -0.04763 -0.03901 2.52706 R5 2.04335 -0.00178 0.00148 -0.00585 -0.00437 2.03898 R6 2.03986 -0.00076 0.00101 -0.00308 -0.00207 2.03779 R7 2.74894 0.00235 -0.01504 0.00529 -0.00974 2.73919 R8 2.11710 -0.01217 0.00276 -0.03319 -0.03043 2.08667 R9 2.12424 -0.01611 -0.00076 -0.03774 -0.03850 2.08574 A1 2.16362 -0.00197 -0.00495 -0.01005 -0.01500 2.14862 A2 2.13756 0.00015 -0.00665 0.00365 -0.00300 2.13456 A3 1.98201 0.00182 0.01160 0.00639 0.01799 2.00000 A4 2.17288 -0.00220 0.00049 -0.01530 -0.01481 2.15808 A5 2.15230 -0.00097 -0.00009 -0.00862 -0.00871 2.14359 A6 1.95801 0.00317 -0.00040 0.02392 0.02351 1.98152 A7 2.22186 -0.00538 0.00365 -0.02223 -0.01858 2.20328 A8 2.11436 -0.00291 -0.00567 -0.03811 -0.04378 2.07058 A9 1.94696 0.00829 0.00202 0.06035 0.06237 2.00933 A10 2.18933 -0.00088 -0.00072 0.00835 0.00763 2.19696 A11 2.09966 -0.00201 -0.01472 -0.02197 -0.03669 2.06298 A12 1.99419 0.00288 0.01544 0.01362 0.02906 2.02325 D1 0.00013 -0.00001 0.00046 0.00442 0.00487 0.00500 D2 3.14147 -0.00001 0.00041 0.00427 0.00468 -3.13704 D3 -3.14149 0.00000 0.00044 0.00480 0.00525 -3.13625 D4 -0.00015 0.00000 0.00040 0.00465 0.00505 0.00490 D5 0.00209 -0.00004 0.00031 0.00032 0.00064 0.00273 D6 -3.13983 -0.00004 0.00035 0.00058 0.00093 -3.13890 D7 -3.13917 -0.00005 0.00032 0.00016 0.00049 -3.13868 D8 0.00210 -0.00004 0.00036 0.00042 0.00078 0.00288 D9 -0.00834 0.00000 -0.00001 -0.00007 -0.00008 -0.00843 D10 3.13348 0.00000 0.00004 0.00008 0.00012 3.13360 D11 3.13355 0.00000 -0.00005 -0.00029 -0.00035 3.13320 D12 -0.00781 -0.00001 0.00000 -0.00015 -0.00015 -0.00796 Item Value Threshold Converged? Maximum Force 0.050042 0.000450 NO RMS Force 0.011315 0.000300 NO Maximum Displacement 0.090619 0.001800 NO RMS Displacement 0.039575 0.001200 NO Predicted change in Energy=-2.782237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839739 1.169657 -0.018103 2 6 0 -0.751803 4.041597 0.933649 3 6 0 -1.855194 3.325102 0.693980 4 6 0 -1.901708 1.948511 0.242388 5 1 0 -2.839357 3.802117 0.846217 6 1 0 -2.909342 1.519324 0.105689 7 1 0 0.248954 3.657821 0.809516 8 1 0 -0.781561 5.065087 1.271908 9 1 0 0.179498 1.506431 0.092516 10 1 0 -0.941556 0.150469 -0.357271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.026814 0.000000 3 C 2.486796 1.337265 0.000000 4 C 1.342478 2.486188 1.449518 0.000000 5 H 3.416924 2.103064 1.104218 2.163250 0.000000 6 H 2.102581 3.420870 2.172131 1.103728 2.400922 7 H 2.839219 1.078984 2.133422 2.805124 3.091898 8 H 4.103887 1.078350 2.124673 3.468096 2.451700 9 H 1.079119 2.828761 2.794511 2.132913 3.866746 10 H 1.078956 4.104066 3.466722 2.124721 4.287723 6 7 8 9 10 6 H 0.000000 7 H 3.878580 0.000000 8 H 4.296505 1.804484 0.000000 9 H 3.088895 2.268786 3.870224 0.000000 10 H 2.441368 3.883327 5.180087 1.815959 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513264 0.511517 0.000978 2 6 0 1.513544 0.506350 -0.000843 3 6 0 0.724451 -0.573281 0.001635 4 6 0 -0.725062 -0.575211 -0.001866 5 1 0 1.194633 -1.572380 0.006799 6 1 0 -1.206246 -1.568514 -0.006929 7 1 0 1.141175 1.519039 -0.003411 8 1 0 2.590058 0.443449 -0.000621 9 1 0 -1.127606 1.519368 0.001784 10 1 0 -2.590028 0.442786 0.002959 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9364065 5.8360250 4.5638687 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 70.6977069928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000013 -0.000021 -0.001360 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474004294369E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-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 -0.005930345 0.006219116 0.002070656 2 6 -0.000628974 -0.002424914 -0.000800939 3 6 -0.003402721 0.013905970 0.004661871 4 6 0.002018716 -0.018034911 -0.006011410 5 1 0.002206309 -0.002952318 -0.000895033 6 1 0.002175061 0.003876017 0.001162933 7 1 0.000936142 -0.000010894 0.000073414 8 1 0.000372853 0.000892528 0.000216062 9 1 0.000890488 -0.001067575 -0.000473697 10 1 0.001362471 -0.000403018 -0.000003857 ------------------------------------------------------------------- Cartesian Forces: Max 0.018034911 RMS 0.004894695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009934555 RMS 0.002439449 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.30D-03 DEPred=-2.78D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.4482D+00 3.9786D-01 Trust test= 1.19D+00 RLast= 1.33D-01 DXMaxT set to 8.61D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.01063 0.03056 0.03785 0.03785 Eigenvalues --- 0.04437 0.05131 0.14159 0.15994 0.16000 Eigenvalues --- 0.16007 0.16022 0.16108 0.21693 0.22004 Eigenvalues --- 0.35168 0.37068 0.37230 0.37237 0.37435 Eigenvalues --- 0.38328 0.61751 0.78477 0.99409 RFO step: Lambda=-6.79815082D-04 EMin= 1.06238211D-02 Quartic linear search produced a step of 0.01275. Iteration 1 RMS(Cart)= 0.01180378 RMS(Int)= 0.00011809 Iteration 2 RMS(Cart)= 0.00012323 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53692 -0.00597 -0.00076 -0.00924 -0.01000 2.52691 R2 2.03924 0.00046 -0.00010 0.00254 0.00244 2.04168 R3 2.03893 0.00025 -0.00006 0.00241 0.00235 2.04128 R4 2.52706 -0.00036 -0.00050 -0.00514 -0.00564 2.52143 R5 2.03898 0.00086 -0.00006 0.00209 0.00203 2.04102 R6 2.03779 0.00090 -0.00003 0.00253 0.00250 2.04028 R7 2.73919 0.00993 -0.00012 0.02369 0.02356 2.76275 R8 2.08667 -0.00337 -0.00039 -0.01082 -0.01121 2.07546 R9 2.08574 -0.00364 -0.00049 -0.01099 -0.01148 2.07426 A1 2.14862 0.00094 -0.00019 0.00827 0.00807 2.15670 A2 2.13456 0.00095 -0.00004 0.00937 0.00933 2.14389 A3 2.00000 -0.00189 0.00023 -0.01763 -0.01740 1.98260 A4 2.15808 0.00022 -0.00019 0.00218 0.00199 2.16006 A5 2.14359 0.00029 -0.00011 0.00274 0.00263 2.14622 A6 1.98152 -0.00052 0.00030 -0.00492 -0.00462 1.97690 A7 2.20328 -0.00174 -0.00024 -0.00944 -0.00968 2.19360 A8 2.07058 0.00269 -0.00056 0.02111 0.02055 2.09113 A9 2.00933 -0.00095 0.00080 -0.01167 -0.01087 1.99846 A10 2.19696 -0.00095 0.00010 -0.00576 -0.00567 2.19129 A11 2.06298 0.00340 -0.00047 0.02917 0.02870 2.09168 A12 2.02325 -0.00245 0.00037 -0.02340 -0.02303 2.00021 D1 0.00500 -0.00010 0.00006 -0.00863 -0.00857 -0.00357 D2 -3.13704 -0.00009 0.00006 -0.00829 -0.00823 3.13792 D3 -3.13625 -0.00011 0.00007 -0.00985 -0.00979 3.13715 D4 0.00490 -0.00010 0.00006 -0.00951 -0.00944 -0.00454 D5 0.00273 -0.00006 0.00001 -0.00180 -0.00179 0.00094 D6 -3.13890 -0.00006 0.00001 -0.00172 -0.00170 -3.14061 D7 -3.13868 -0.00007 0.00001 -0.00195 -0.00195 -3.14063 D8 0.00288 -0.00006 0.00001 -0.00187 -0.00186 0.00102 D9 -0.00843 0.00000 0.00000 0.00014 0.00014 -0.00829 D10 3.13360 -0.00001 0.00000 -0.00021 -0.00020 3.13340 D11 3.13320 0.00000 0.00000 0.00006 0.00005 3.13325 D12 -0.00796 -0.00001 0.00000 -0.00029 -0.00029 -0.00824 Item Value Threshold Converged? Maximum Force 0.009935 0.000450 NO RMS Force 0.002439 0.000300 NO Maximum Displacement 0.032089 0.001800 NO RMS Displacement 0.011783 0.001200 NO Predicted change in Energy=-3.410235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840860 1.174251 -0.017542 2 6 0 -0.753475 4.036983 0.933373 3 6 0 -1.860339 3.330765 0.695861 4 6 0 -1.904688 1.942589 0.239345 5 1 0 -2.845425 3.793527 0.843140 6 1 0 -2.916080 1.536304 0.109497 7 1 0 0.245859 3.646600 0.809019 8 1 0 -0.771870 5.062269 1.271222 9 1 0 0.179804 1.512926 0.086543 10 1 0 -0.924733 0.149902 -0.349970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.017799 0.000000 3 C 2.489746 1.334281 0.000000 4 C 1.337186 2.488665 1.461986 0.000000 5 H 3.408763 2.108001 1.098287 2.162296 0.000000 6 H 2.110394 3.407203 2.162984 1.097653 2.374506 7 H 2.824301 1.080061 2.132751 2.802327 3.094962 8 H 4.096628 1.079672 2.124597 3.475694 2.468317 9 H 1.080412 2.821169 2.799641 2.133791 3.863365 10 H 1.080201 4.097036 3.476638 2.126342 4.288190 6 7 8 9 10 6 H 0.000000 7 H 3.865300 0.000000 8 H 4.287152 1.803752 0.000000 9 H 3.096058 2.253642 3.860956 0.000000 10 H 2.469552 3.865287 5.175228 1.807866 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509376 0.509834 0.001310 2 6 0 1.508422 0.508870 -0.001482 3 6 0 0.731256 -0.575707 0.001652 4 6 0 -0.730726 -0.577255 -0.001358 5 1 0 1.187809 -1.574590 0.007004 6 1 0 -1.186660 -1.575726 -0.006117 7 1 0 1.128170 1.519771 -0.005840 8 1 0 2.586935 0.458878 0.000085 9 1 0 -1.125421 1.519688 0.009277 10 1 0 -2.588290 0.457527 -0.005141 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8226969 5.8517380 4.5680332 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 70.7064203722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000642 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469659370877E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 -0.001613396 0.001682232 0.000619732 2 6 0.001478725 0.000248208 0.000088382 3 6 -0.002982884 0.003763777 0.001085909 4 6 0.000083240 -0.005597719 -0.001844838 5 1 0.000860524 -0.000996081 -0.000288662 6 1 0.000884695 0.000846221 0.000363272 7 1 0.000461219 -0.000003597 0.000031469 8 1 0.000195113 0.000394310 0.000118058 9 1 0.000213013 -0.000409189 -0.000069750 10 1 0.000419752 0.000071838 -0.000103574 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597719 RMS 0.001542059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003558248 RMS 0.000890733 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.34D-04 DEPred=-3.41D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 1.4482D+00 1.8527D-01 Trust test= 1.27D+00 RLast= 6.18D-02 DXMaxT set to 8.61D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.01076 0.03001 0.03783 0.03785 Eigenvalues --- 0.04426 0.05131 0.11472 0.15975 0.16000 Eigenvalues --- 0.16011 0.16078 0.16183 0.20874 0.21972 Eigenvalues --- 0.33141 0.37091 0.37231 0.37236 0.37486 Eigenvalues --- 0.38328 0.63059 0.77322 0.99248 RFO step: Lambda=-2.33831652D-05 EMin= 1.06224066D-02 Quartic linear search produced a step of 0.39803. Iteration 1 RMS(Cart)= 0.00688107 RMS(Int)= 0.00003516 Iteration 2 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52691 -0.00164 -0.00398 -0.00003 -0.00401 2.52290 R2 2.04168 0.00007 0.00097 -0.00016 0.00082 2.04250 R3 2.04128 -0.00007 0.00094 -0.00039 0.00054 2.04183 R4 2.52143 0.00215 -0.00224 0.00308 0.00083 2.52226 R5 2.04102 0.00042 0.00081 0.00056 0.00137 2.04239 R6 2.04028 0.00041 0.00099 0.00051 0.00150 2.04179 R7 2.76275 0.00356 0.00938 0.00142 0.01080 2.77356 R8 2.07546 -0.00123 -0.00446 -0.00148 -0.00594 2.06952 R9 2.07426 -0.00117 -0.00457 -0.00092 -0.00549 2.06878 A1 2.15670 0.00034 0.00321 0.00091 0.00412 2.16082 A2 2.14389 0.00026 0.00371 0.00037 0.00408 2.14796 A3 1.98260 -0.00059 -0.00693 -0.00127 -0.00821 1.97439 A4 2.16006 0.00011 0.00079 0.00028 0.00107 2.16114 A5 2.14622 0.00015 0.00105 0.00061 0.00166 2.14788 A6 1.97690 -0.00026 -0.00184 -0.00090 -0.00273 1.97416 A7 2.19360 -0.00070 -0.00385 -0.00194 -0.00579 2.18781 A8 2.09113 0.00092 0.00818 0.00184 0.01002 2.10115 A9 1.99846 -0.00022 -0.00433 0.00010 -0.00423 1.99422 A10 2.19129 -0.00049 -0.00226 -0.00173 -0.00399 2.18731 A11 2.09168 0.00077 0.01142 -0.00056 0.01087 2.10254 A12 2.00021 -0.00027 -0.00917 0.00229 -0.00688 1.99334 D1 -0.00357 0.00006 -0.00341 0.00962 0.00621 0.00264 D2 3.13792 0.00005 -0.00328 0.00910 0.00582 -3.13944 D3 3.13715 0.00011 -0.00390 0.01637 0.01247 -3.13356 D4 -0.00454 0.00010 -0.00376 0.01585 0.01209 0.00755 D5 0.00094 -0.00001 -0.00071 -0.00006 -0.00077 0.00017 D6 -3.14061 -0.00003 -0.00068 -0.00071 -0.00139 3.14119 D7 -3.14063 0.00000 -0.00077 0.00051 -0.00026 -3.14089 D8 0.00102 -0.00002 -0.00074 -0.00014 -0.00088 0.00013 D9 -0.00829 -0.00002 0.00005 -0.00073 -0.00067 -0.00896 D10 3.13340 -0.00001 -0.00008 -0.00023 -0.00031 3.13308 D11 3.13325 0.00000 0.00002 -0.00011 -0.00009 3.13317 D12 -0.00824 0.00001 -0.00011 0.00039 0.00027 -0.00797 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.016384 0.001800 NO RMS Displacement 0.006887 0.001200 NO Predicted change in Energy=-4.936128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841692 1.176970 -0.014838 2 6 0 -0.753429 4.034950 0.931614 3 6 0 -1.864359 3.333453 0.696625 4 6 0 -1.907695 1.939283 0.239941 5 1 0 -2.849056 3.790149 0.842017 6 1 0 -2.918974 1.539624 0.113195 7 1 0 0.244963 3.640260 0.806994 8 1 0 -0.764662 5.061540 1.268354 9 1 0 0.179160 1.515057 0.093697 10 1 0 -0.916062 0.154830 -0.357113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011911 0.000000 3 C 2.490471 1.334722 0.000000 4 C 1.335063 2.490494 1.467702 0.000000 5 H 3.404763 2.111778 1.095142 2.162027 0.000000 6 H 2.112584 3.403828 2.161117 1.094750 2.366628 7 H 2.814964 1.080785 2.134374 2.801573 3.097845 8 H 4.091747 1.080466 2.126616 3.480323 2.478487 9 H 1.080843 2.814549 2.801082 2.134553 3.860844 10 H 1.080489 4.091772 3.480414 2.126989 4.288347 6 7 8 9 10 6 H 0.000000 7 H 3.860638 0.000000 8 H 4.287114 1.803394 0.000000 9 H 3.098293 2.242680 3.853331 0.000000 10 H 2.480020 3.853746 5.171158 1.803597 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506057 0.510226 0.000663 2 6 0 1.505854 0.510275 -0.000945 3 6 0 0.733830 -0.578511 0.001837 4 6 0 -0.733866 -0.578859 -0.002136 5 1 0 1.184036 -1.576823 0.006988 6 1 0 -1.182549 -1.577425 -0.007379 7 1 0 1.121414 1.520361 -0.006355 8 1 0 2.585466 0.467404 0.001535 9 1 0 -1.121242 1.520241 0.003872 10 1 0 -2.585691 0.467458 0.004823 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7238363 5.8637841 4.5705766 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 70.7051051277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469172364518E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.000241095 -0.000096638 -0.000420830 2 6 0.000659780 0.000396394 0.000158550 3 6 -0.000780892 0.000164417 0.000219537 4 6 -0.000335554 -0.000238024 -0.000046996 5 1 0.000189722 -0.000007726 -0.000020742 6 1 0.000100804 -0.000156552 -0.000132670 7 1 0.000001568 -0.000008100 -0.000001363 8 1 -0.000015045 -0.000018270 -0.000035075 9 1 -0.000038591 -0.000018046 0.000011550 10 1 -0.000022887 -0.000017454 0.000268039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780892 RMS 0.000250590 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 0.000753912 RMS 0.000195664 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 3 4 5 6 7 DE= -4.87D-05 DEPred=-4.94D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 1.4482D+00 9.6170D-02 Trust test= 9.87D-01 RLast= 3.21D-02 DXMaxT set to 8.61D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01059 0.01169 0.02983 0.03779 0.03786 Eigenvalues --- 0.04423 0.05130 0.11578 0.15948 0.16002 Eigenvalues --- 0.16015 0.16093 0.16215 0.20256 0.21946 Eigenvalues --- 0.32166 0.37112 0.37231 0.37236 0.37506 Eigenvalues --- 0.38327 0.62144 0.78362 0.94530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.35771877D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97868 0.02132 Iteration 1 RMS(Cart)= 0.00448624 RMS(Int)= 0.00004289 Iteration 2 RMS(Cart)= 0.00004122 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52290 0.00025 0.00009 -0.00019 -0.00011 2.52279 R2 2.04250 -0.00004 -0.00002 -0.00001 -0.00003 2.04247 R3 2.04183 -0.00007 -0.00001 -0.00010 -0.00011 2.04172 R4 2.52226 0.00075 -0.00002 0.00072 0.00070 2.52296 R5 2.04239 0.00000 -0.00003 0.00013 0.00010 2.04249 R6 2.04179 -0.00003 -0.00003 0.00008 0.00005 2.04183 R7 2.77356 0.00060 -0.00023 0.00184 0.00161 2.77516 R8 2.06952 -0.00018 0.00013 -0.00131 -0.00119 2.06833 R9 2.06878 -0.00002 0.00012 -0.00085 -0.00074 2.06804 A1 2.16082 0.00002 -0.00009 0.00065 0.00050 2.16132 A2 2.14796 -0.00004 -0.00009 0.00035 0.00021 2.14817 A3 1.97439 0.00002 0.00017 -0.00092 -0.00080 1.97359 A4 2.16114 0.00000 -0.00002 0.00007 0.00005 2.16119 A5 2.14788 -0.00002 -0.00004 0.00008 0.00005 2.14793 A6 1.97416 0.00002 0.00006 -0.00015 -0.00010 1.97407 A7 2.18781 -0.00009 0.00012 -0.00130 -0.00118 2.18663 A8 2.10115 -0.00003 -0.00021 0.00107 0.00086 2.10201 A9 1.99422 0.00012 0.00009 0.00023 0.00032 1.99455 A10 2.18731 -0.00006 0.00008 -0.00085 -0.00076 2.18654 A11 2.10254 -0.00019 -0.00023 0.00033 0.00010 2.10265 A12 1.99334 0.00025 0.00015 0.00052 0.00066 1.99400 D1 0.00264 0.00000 -0.00013 0.00150 0.00136 0.00400 D2 -3.13944 0.00003 -0.00012 0.00241 0.00228 -3.13716 D3 -3.13356 -0.00024 -0.00027 -0.01960 -0.01987 3.12976 D4 0.00755 -0.00021 -0.00026 -0.01869 -0.01895 -0.01140 D5 0.00017 -0.00001 0.00002 -0.00036 -0.00035 -0.00018 D6 3.14119 0.00001 0.00003 0.00004 0.00007 3.14127 D7 -3.14089 -0.00003 0.00001 -0.00089 -0.00089 3.14141 D8 0.00013 -0.00001 0.00002 -0.00049 -0.00047 -0.00033 D9 -0.00896 0.00002 0.00001 0.00043 0.00045 -0.00852 D10 3.13308 -0.00001 0.00001 -0.00043 -0.00042 3.13266 D11 3.13317 -0.00001 0.00000 0.00005 0.00005 3.13322 D12 -0.00797 -0.00003 -0.00001 -0.00081 -0.00082 -0.00879 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.018911 0.001800 NO RMS Displacement 0.004491 0.001200 NO Predicted change in Energy=-5.395627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841794 1.179295 -0.019673 2 6 0 -0.753289 4.034298 0.932269 3 6 0 -1.865305 3.333922 0.696966 4 6 0 -1.908470 1.939946 0.236945 5 1 0 -2.849349 3.790051 0.843818 6 1 0 -2.919049 1.539532 0.110366 7 1 0 0.244743 3.639108 0.805890 8 1 0 -0.763339 5.060417 1.270559 9 1 0 0.178907 1.517276 0.090455 10 1 0 -0.914862 0.152270 -0.347106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010825 0.000000 3 C 2.490695 1.335094 0.000000 4 C 1.335005 2.490829 1.468554 0.000000 5 H 3.404694 2.112095 1.094514 2.162507 0.000000 6 H 2.112266 3.404393 2.162014 1.094360 2.368046 7 H 2.812969 1.080840 2.134785 2.801281 3.098004 8 H 4.090717 1.080491 2.126999 3.480951 2.479390 9 H 1.080828 2.813013 2.801225 2.134771 3.860491 10 H 1.080431 4.090605 3.480852 2.127006 4.288821 6 7 8 9 10 6 H 0.000000 7 H 3.860253 0.000000 8 H 4.288329 1.803404 0.000000 9 H 3.098099 2.240168 3.851535 0.000000 10 H 2.480028 3.851249 5.170078 1.803061 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505417 0.510492 0.002993 2 6 0 1.505405 0.510605 -0.001422 3 6 0 0.734235 -0.579241 0.001352 4 6 0 -0.734317 -0.579291 -0.001021 5 1 0 1.184306 -1.576928 0.005620 6 1 0 -1.183707 -1.577107 -0.006975 7 1 0 1.120003 1.520387 -0.005931 8 1 0 2.585087 0.468839 0.000644 9 1 0 -1.120139 1.520317 0.004900 10 1 0 -2.584981 0.469101 -0.009663 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7017890 5.8659707 4.5708386 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 70.7034990357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469209582198E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 0.000303289 -0.000620617 0.000984285 2 6 0.000229957 0.000194461 0.000068151 3 6 -0.000119398 -0.000139376 -0.000240552 4 6 -0.000161298 0.000391680 0.000021913 5 1 0.000000799 0.000082099 0.000029562 6 1 -0.000052417 -0.000163398 -0.000065903 7 1 -0.000052541 -0.000004282 -0.000008997 8 1 -0.000037117 -0.000064031 -0.000000061 9 1 -0.000044947 0.000142679 -0.000313520 10 1 -0.000066328 0.000180787 -0.000474878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984285 RMS 0.000273604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479410 RMS 0.000153136 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 3 4 5 6 7 8 DE= 3.72D-06 DEPred=-5.40D-06 R=-6.90D-01 Trust test=-6.90D-01 RLast= 2.78D-02 DXMaxT set to 4.31D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00985 0.02843 0.03695 0.03785 0.04043 Eigenvalues --- 0.04462 0.05125 0.10233 0.15891 0.16003 Eigenvalues --- 0.16015 0.16097 0.16106 0.18958 0.21905 Eigenvalues --- 0.30429 0.37100 0.37230 0.37235 0.37546 Eigenvalues --- 0.38259 0.59569 0.77984 0.86935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.09448071D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37375 0.65118 -0.02492 Iteration 1 RMS(Cart)= 0.00245680 RMS(Int)= 0.00001359 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52279 0.00029 -0.00003 0.00029 0.00025 2.52305 R2 2.04247 -0.00003 0.00004 -0.00009 -0.00005 2.04242 R3 2.04172 -0.00002 0.00008 -0.00014 -0.00006 2.04166 R4 2.52296 0.00019 -0.00042 0.00066 0.00024 2.52321 R5 2.04249 -0.00005 -0.00003 -0.00002 -0.00005 2.04244 R6 2.04183 -0.00006 0.00001 -0.00009 -0.00008 2.04175 R7 2.77516 0.00002 -0.00074 0.00070 -0.00003 2.77513 R8 2.06833 0.00004 0.00060 -0.00062 -0.00003 2.06830 R9 2.06804 0.00012 0.00032 -0.00020 0.00012 2.06816 A1 2.16132 -0.00002 -0.00021 0.00021 -0.00001 2.16131 A2 2.14817 -0.00005 -0.00003 -0.00011 -0.00014 2.14803 A3 1.97359 0.00008 0.00029 -0.00004 0.00025 1.97384 A4 2.16119 -0.00001 0.00000 -0.00003 -0.00003 2.16115 A5 2.14793 -0.00003 0.00001 -0.00011 -0.00010 2.14784 A6 1.97407 0.00004 -0.00001 0.00013 0.00013 1.97420 A7 2.18663 0.00002 0.00059 -0.00064 -0.00005 2.18658 A8 2.10201 -0.00009 -0.00029 0.00006 -0.00022 2.10179 A9 1.99455 0.00007 -0.00031 0.00058 0.00027 1.99482 A10 2.18654 0.00003 0.00038 -0.00041 -0.00003 2.18651 A11 2.10265 -0.00016 0.00021 -0.00075 -0.00055 2.10210 A12 1.99400 0.00013 -0.00059 0.00116 0.00057 1.99457 D1 0.00400 -0.00024 -0.00070 -0.00789 -0.00859 -0.00459 D2 -3.13716 -0.00034 -0.00128 -0.00814 -0.00942 3.13661 D3 3.12976 0.00048 0.01275 -0.00264 0.01011 3.13987 D4 -0.01140 0.00039 0.01217 -0.00289 0.00928 -0.00212 D5 -0.00018 0.00001 0.00020 -0.00013 0.00007 -0.00011 D6 3.14127 0.00000 -0.00008 0.00011 0.00003 3.14129 D7 3.14141 0.00003 0.00055 -0.00049 0.00006 3.14146 D8 -0.00033 0.00001 0.00027 -0.00026 0.00001 -0.00032 D9 -0.00852 -0.00005 -0.00030 -0.00017 -0.00047 -0.00898 D10 3.13266 0.00003 0.00026 0.00007 0.00032 3.13299 D11 3.13322 -0.00004 -0.00003 -0.00039 -0.00043 3.13279 D12 -0.00879 0.00005 0.00052 -0.00016 0.00036 -0.00843 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.007673 0.001800 NO RMS Displacement 0.002457 0.001200 NO Predicted change in Energy=-7.138561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841737 1.177961 -0.015613 2 6 0 -0.753225 4.034259 0.932606 3 6 0 -1.865379 3.334000 0.696869 4 6 0 -1.908545 1.939363 0.238916 5 1 0 -2.849273 3.791022 0.841824 6 1 0 -2.918950 1.538731 0.111095 7 1 0 0.244744 3.638389 0.808086 8 1 0 -0.763324 5.060840 1.269356 9 1 0 0.178894 1.518237 0.087609 10 1 0 -0.915012 0.153314 -0.350259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010879 0.000000 3 C 2.490779 1.335223 0.000000 4 C 1.335140 2.490895 1.468536 0.000000 5 H 3.404921 2.112066 1.094499 2.162663 0.000000 6 H 2.112114 3.404835 2.162437 1.094423 2.368889 7 H 2.812939 1.080815 2.134863 2.801302 3.097963 8 H 4.090726 1.080450 2.127027 3.480942 2.479195 9 H 1.080800 2.813047 2.801294 2.134863 3.860595 10 H 1.080398 4.090679 3.480868 2.127019 4.288981 6 7 8 9 10 6 H 0.000000 7 H 3.860481 0.000000 8 H 4.288769 1.803423 0.000000 9 H 3.098000 2.240194 3.851537 0.000000 10 H 2.479516 3.851305 5.170104 1.803156 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505424 0.510586 0.001075 2 6 0 1.505453 0.510642 -0.001564 3 6 0 0.734234 -0.579326 0.001824 4 6 0 -0.734297 -0.579347 -0.001664 5 1 0 1.184543 -1.576883 0.007492 6 1 0 -1.184304 -1.576960 -0.006541 7 1 0 1.120006 1.520372 -0.007413 8 1 0 2.585089 0.468806 0.001317 9 1 0 -1.120118 1.520329 0.010343 10 1 0 -2.585014 0.469011 -0.003224 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6993956 5.8657139 4.5705662 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 70.7022122073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469148428753E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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 0.000169013 -0.000093534 -0.000250773 2 6 0.000092523 0.000094407 0.000026705 3 6 0.000002920 -0.000114678 -0.000117123 4 6 -0.000045038 0.000232851 0.000116685 5 1 -0.000009760 0.000063023 0.000018590 6 1 -0.000039395 -0.000130363 0.000056062 7 1 -0.000046891 -0.000008793 0.000001849 8 1 -0.000032898 -0.000047471 -0.000001653 9 1 -0.000037992 -0.000012523 0.000148842 10 1 -0.000052482 0.000017081 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250773 RMS 0.000095507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132772 RMS 0.000054015 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 3 4 5 6 7 8 9 DE= -6.12D-06 DEPred=-7.14D-06 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 7.2410D-01 5.6316D-02 Trust test= 8.57D-01 RLast= 1.88D-02 DXMaxT set to 4.31D-01 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.01781 0.02879 0.03777 0.03802 0.04435 Eigenvalues --- 0.04666 0.05131 0.12157 0.15283 0.15963 Eigenvalues --- 0.16006 0.16053 0.16108 0.18504 0.21877 Eigenvalues --- 0.31090 0.36966 0.37225 0.37234 0.37448 Eigenvalues --- 0.38057 0.60012 0.74097 0.82351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.30854452D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57923 0.15154 0.25143 0.01780 Iteration 1 RMS(Cart)= 0.00134677 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52305 0.00013 -0.00001 0.00027 0.00027 2.52331 R2 2.04242 -0.00003 0.00002 -0.00009 -0.00007 2.04234 R3 2.04166 -0.00001 0.00005 -0.00010 -0.00006 2.04160 R4 2.52321 0.00004 -0.00031 0.00042 0.00011 2.52332 R5 2.04244 -0.00004 -0.00003 -0.00006 -0.00010 2.04235 R6 2.04175 -0.00005 -0.00001 -0.00011 -0.00012 2.04164 R7 2.77513 -0.00003 -0.00061 0.00021 -0.00040 2.77473 R8 2.06830 0.00004 0.00044 -0.00023 0.00021 2.06851 R9 2.06816 0.00008 0.00025 0.00004 0.00029 2.06845 A1 2.16131 -0.00002 -0.00020 0.00000 -0.00020 2.16112 A2 2.14803 -0.00004 -0.00007 -0.00024 -0.00031 2.14773 A3 1.97384 0.00007 0.00026 0.00024 0.00051 1.97434 A4 2.16115 -0.00001 -0.00002 -0.00005 -0.00007 2.16108 A5 2.14784 -0.00003 0.00000 -0.00016 -0.00016 2.14768 A6 1.97420 0.00004 0.00002 0.00021 0.00023 1.97442 A7 2.18658 0.00002 0.00044 -0.00025 0.00019 2.18677 A8 2.10179 -0.00007 -0.00032 -0.00019 -0.00050 2.10128 A9 1.99482 0.00004 -0.00013 0.00044 0.00031 1.99513 A10 2.18651 0.00003 0.00029 -0.00013 0.00016 2.18667 A11 2.10210 -0.00010 0.00001 -0.00074 -0.00073 2.10137 A12 1.99457 0.00007 -0.00030 0.00087 0.00057 1.99514 D1 -0.00459 0.00012 0.00314 0.00142 0.00455 -0.00003 D2 3.13661 0.00013 0.00325 0.00136 0.00460 3.14121 D3 3.13987 0.00000 0.00087 0.00107 0.00195 -3.14137 D4 -0.00212 0.00001 0.00098 0.00101 0.00199 -0.00013 D5 -0.00011 0.00000 0.00008 -0.00003 0.00005 -0.00006 D6 3.14129 -0.00001 -0.00001 -0.00009 -0.00010 3.14119 D7 3.14146 0.00002 0.00022 0.00005 0.00027 -3.14145 D8 -0.00032 0.00001 0.00014 -0.00002 0.00012 -0.00020 D9 -0.00898 -0.00001 0.00009 -0.00025 -0.00017 -0.00915 D10 3.13299 -0.00002 -0.00002 -0.00019 -0.00021 3.13277 D11 3.13279 0.00000 0.00017 -0.00019 -0.00002 3.13277 D12 -0.00843 -0.00001 0.00006 -0.00013 -0.00007 -0.00850 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005435 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-7.522849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841679 1.177967 -0.016096 2 6 0 -0.753174 4.034543 0.932200 3 6 0 -1.865255 3.333936 0.696815 4 6 0 -1.908450 1.939472 0.239018 5 1 0 -2.849090 3.791170 0.842337 6 1 0 -2.918764 1.538072 0.111576 7 1 0 0.244791 3.638905 0.807353 8 1 0 -0.763628 5.061003 1.269108 9 1 0 0.178929 1.517147 0.090486 10 1 0 -0.915487 0.153901 -0.352306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011167 0.000000 3 C 2.490814 1.335283 0.000000 4 C 1.335280 2.490880 1.468323 0.000000 5 H 3.405207 2.111912 1.094610 2.162772 0.000000 6 H 2.111932 3.405227 2.162756 1.094577 2.369666 7 H 2.813308 1.080764 2.134835 2.801343 3.097823 8 H 4.090943 1.080387 2.126938 3.480756 2.478662 9 H 1.080761 2.813287 2.801259 2.134847 3.860747 10 H 1.080368 4.090927 3.480709 2.126946 4.289022 6 7 8 9 10 6 H 0.000000 7 H 3.860788 0.000000 8 H 4.289002 1.803466 0.000000 9 H 3.097835 2.240557 3.851816 0.000000 10 H 2.478756 3.851793 5.170270 1.803399 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505570 0.510621 0.001324 2 6 0 1.505596 0.510607 -0.001327 3 6 0 0.734139 -0.579268 0.001782 4 6 0 -0.734180 -0.579297 -0.001787 5 1 0 1.184811 -1.576783 0.007119 6 1 0 -1.184812 -1.576794 -0.007117 7 1 0 1.120284 1.520336 -0.006934 8 1 0 2.585155 0.468399 0.001363 9 1 0 -1.120230 1.520336 0.006909 10 1 0 -2.585115 0.468530 -0.001292 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7022211 5.8650190 4.5702761 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 70.7015426757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469140647953E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-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 0.000035471 -0.000025019 -0.000021085 2 6 0.000033929 0.000019781 0.000015304 3 6 -0.000009126 0.000017518 0.000004718 4 6 0.000013318 -0.000000909 0.000002278 5 1 0.000010752 0.000016111 -0.000003788 6 1 -0.000000713 -0.000024262 0.000000489 7 1 -0.000021771 -0.000006748 -0.000002083 8 1 -0.000018274 -0.000014607 -0.000005234 9 1 -0.000020526 0.000013077 0.000004609 10 1 -0.000023061 0.000005060 0.000004792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035471 RMS 0.000016302 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 0.000033090 RMS 0.000013733 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -7.78D-07 DEPred=-7.52D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.21D-03 DXMaxT set to 4.31D-01 ITU= 0 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.01963 0.02881 0.03777 0.03807 0.04441 Eigenvalues --- 0.04676 0.05044 0.10839 0.15185 0.15977 Eigenvalues --- 0.16008 0.16109 0.16145 0.18697 0.21911 Eigenvalues --- 0.31845 0.36707 0.37221 0.37236 0.37292 Eigenvalues --- 0.38036 0.60781 0.75236 0.81610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.47360680D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12709 -0.05838 -0.02269 -0.05369 0.00768 Iteration 1 RMS(Cart)= 0.00016032 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52331 0.00000 0.00008 -0.00005 0.00003 2.52334 R2 2.04234 -0.00001 -0.00002 -0.00003 -0.00005 2.04229 R3 2.04160 0.00000 -0.00002 0.00000 -0.00002 2.04158 R4 2.52332 0.00000 0.00006 -0.00004 0.00002 2.52334 R5 2.04235 -0.00002 -0.00002 -0.00003 -0.00005 2.04229 R6 2.04164 -0.00002 -0.00003 -0.00002 -0.00005 2.04158 R7 2.77473 0.00003 -0.00006 0.00005 -0.00001 2.77472 R8 2.06851 0.00000 0.00002 -0.00004 -0.00002 2.06849 R9 2.06845 0.00001 0.00005 -0.00002 0.00003 2.06848 A1 2.16112 -0.00001 -0.00003 -0.00005 -0.00008 2.16103 A2 2.14773 -0.00002 -0.00007 -0.00008 -0.00015 2.14757 A3 1.97434 0.00003 0.00011 0.00013 0.00023 1.97458 A4 2.16108 -0.00001 -0.00002 -0.00004 -0.00006 2.16103 A5 2.14768 -0.00001 -0.00004 -0.00008 -0.00012 2.14756 A6 1.97442 0.00002 0.00005 0.00012 0.00018 1.97460 A7 2.18677 0.00000 0.00001 -0.00003 -0.00001 2.18676 A8 2.10128 -0.00002 -0.00012 -0.00003 -0.00014 2.10114 A9 1.99513 0.00002 0.00011 0.00005 0.00016 1.99529 A10 2.18667 0.00001 0.00001 0.00005 0.00006 2.18674 A11 2.10137 -0.00003 -0.00021 -0.00003 -0.00024 2.10113 A12 1.99514 0.00002 0.00020 -0.00002 0.00017 1.99532 D1 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00005 D2 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D3 -3.14137 0.00000 -0.00007 0.00000 -0.00007 -3.14144 D4 -0.00013 0.00000 -0.00007 0.00000 -0.00007 -0.00019 D5 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D6 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14119 D7 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14146 D8 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00020 D9 -0.00915 -0.00001 -0.00003 -0.00017 -0.00020 -0.00934 D10 3.13277 -0.00001 -0.00002 -0.00018 -0.00020 3.13258 D11 3.13277 -0.00001 -0.00003 -0.00016 -0.00019 3.13257 D12 -0.00850 -0.00001 -0.00002 -0.00017 -0.00019 -0.00869 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.025445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0808 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3353 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0808 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0804 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4683 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0946 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0946 -DE/DX = 0.0 ! ! A1 A(4,1,9) 123.8228 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.0556 -DE/DX = 0.0 ! ! A3 A(9,1,10) 113.1216 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.821 -DE/DX = 0.0 ! ! A5 A(3,2,8) 123.0528 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.1262 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2929 -DE/DX = 0.0 ! ! A8 A(2,3,5) 120.3947 -DE/DX = 0.0 ! ! A9 A(4,3,5) 114.3124 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.2872 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.3996 -DE/DX = 0.0 ! ! A12 A(3,4,6) 114.3132 -DE/DX = 0.0 ! ! D1 D(9,1,4,3) -0.0019 -DE/DX = 0.0 ! ! D2 D(9,1,4,6) 179.9781 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) -179.9873 -DE/DX = 0.0 ! ! D4 D(10,1,4,6) -0.0072 -DE/DX = 0.0 ! ! D5 D(7,2,3,4) -0.0034 -DE/DX = 0.0 ! ! D6 D(7,2,3,5) 179.9772 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) -179.9919 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -0.0114 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -0.5241 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 179.4947 -DE/DX = 0.0 ! ! D11 D(5,3,4,1) 179.4943 -DE/DX = 0.0 ! ! D12 D(5,3,4,6) -0.4869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841679 1.177967 -0.016096 2 6 0 -0.753174 4.034543 0.932200 3 6 0 -1.865255 3.333936 0.696815 4 6 0 -1.908450 1.939472 0.239018 5 1 0 -2.849090 3.791170 0.842337 6 1 0 -2.918764 1.538072 0.111576 7 1 0 0.244791 3.638905 0.807353 8 1 0 -0.763628 5.061003 1.269108 9 1 0 0.178929 1.517147 0.090486 10 1 0 -0.915487 0.153901 -0.352306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011167 0.000000 3 C 2.490814 1.335283 0.000000 4 C 1.335280 2.490880 1.468323 0.000000 5 H 3.405207 2.111912 1.094610 2.162772 0.000000 6 H 2.111932 3.405227 2.162756 1.094577 2.369666 7 H 2.813308 1.080764 2.134835 2.801343 3.097823 8 H 4.090943 1.080387 2.126938 3.480756 2.478662 9 H 1.080761 2.813287 2.801259 2.134847 3.860747 10 H 1.080368 4.090927 3.480709 2.126946 4.289022 6 7 8 9 10 6 H 0.000000 7 H 3.860788 0.000000 8 H 4.289002 1.803466 0.000000 9 H 3.097835 2.240557 3.851816 0.000000 10 H 2.478756 3.851793 5.170270 1.803399 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505570 0.510621 0.001324 2 6 0 1.505596 0.510607 -0.001327 3 6 0 0.734139 -0.579268 0.001782 4 6 0 -0.734180 -0.579297 -0.001787 5 1 0 1.184811 -1.576783 0.007119 6 1 0 -1.184812 -1.576794 -0.007117 7 1 0 1.120284 1.520336 -0.006934 8 1 0 2.585155 0.468399 0.001363 9 1 0 -1.120230 1.520336 0.006909 10 1 0 -2.585115 0.468530 -0.001292 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7022211 5.8650190 4.5702761 ********************************************************************** 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 -- -1.03447 -0.94035 -0.80968 -0.67671 -0.62059 Alpha occ. eigenvalues -- -0.55082 -0.52088 -0.45603 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16136 0.18990 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23271 0.23403 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03447 -0.94035 -0.80968 -0.67671 -0.62059 1 1 C 1S 0.37190 -0.47543 0.36569 0.23633 -0.05425 2 1PX 0.11231 -0.02028 -0.09066 -0.13516 0.36364 3 1PY -0.10746 0.10578 0.14003 0.32953 0.13836 4 1PZ -0.00026 0.00034 0.00026 0.00145 0.00108 5 2 C 1S 0.37186 0.47546 0.36566 -0.23637 -0.05424 6 1PX -0.11231 -0.02030 0.09064 -0.13520 -0.36361 7 1PY -0.10745 -0.10579 0.14000 -0.32953 0.13842 8 1PZ 0.00026 0.00034 -0.00025 0.00145 -0.00110 9 3 C 1S 0.50461 0.32708 -0.29112 0.30671 0.01060 10 1PX -0.05713 0.22297 0.22195 0.16545 -0.30696 11 1PY 0.09623 0.10781 0.24414 -0.13905 0.30654 12 1PZ -0.00048 -0.00017 -0.00016 0.00151 -0.00135 13 4 C 1S 0.50463 -0.32705 -0.29114 -0.30668 0.01060 14 1PX 0.05712 0.22296 -0.22194 0.16550 0.30695 15 1PY 0.09624 -0.10781 0.24415 0.13904 0.30655 16 1PZ 0.00048 -0.00017 0.00016 0.00151 0.00134 17 5 H 1S 0.17940 0.14405 -0.20639 0.26393 -0.26161 18 6 H 1S 0.17941 -0.14403 -0.20642 -0.26393 -0.26161 19 7 H 1S 0.15104 0.16815 0.23398 -0.26252 0.14121 20 8 H 1S 0.12399 0.21220 0.21790 -0.19474 -0.26268 21 9 H 1S 0.15106 -0.16813 0.23400 0.26251 0.14118 22 10 H 1S 0.12401 -0.21219 0.21793 0.19472 -0.26269 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52088 -0.45603 -0.43937 -0.43741 1 1 C 1S 0.01535 0.04080 -0.03629 0.00194 -0.00109 2 1PX -0.11854 0.49592 0.11102 0.32819 -0.00132 3 1PY 0.44657 0.03462 0.39251 0.12047 0.00256 4 1PZ 0.00206 0.00277 -0.00284 0.00106 0.43715 5 2 C 1S 0.01537 -0.04079 0.03628 0.00190 0.00108 6 1PX 0.11851 0.49599 0.11086 -0.32817 -0.00192 7 1PY 0.44655 -0.03460 -0.39250 0.12062 -0.00234 8 1PZ -0.00206 0.00280 -0.00282 -0.00186 0.43713 9 3 C 1S -0.01050 -0.04933 -0.08358 -0.05112 -0.00102 10 1PX -0.29698 0.01391 0.00465 0.42187 -0.00100 11 1PY -0.31270 -0.28832 0.35698 -0.14988 0.00768 12 1PZ 0.00003 0.00375 -0.00857 0.00081 0.55570 13 4 C 1S -0.01050 0.04932 0.08356 -0.05114 0.00093 14 1PX 0.29698 0.01399 0.00449 -0.42186 -0.00175 15 1PY -0.31277 0.28829 -0.35699 -0.14970 -0.00794 16 1PZ -0.00003 0.00374 -0.00857 -0.00179 0.55570 17 5 H 1S 0.11668 0.16727 -0.31674 0.23580 -0.00461 18 6 H 1S 0.11673 -0.16727 0.31680 0.23565 0.00503 19 7 H 1S 0.28172 -0.15343 -0.28826 0.20867 -0.00245 20 8 H 1S 0.08485 0.33748 0.11967 -0.27505 0.00002 21 9 H 1S 0.28170 0.15345 0.28832 0.20859 0.00283 22 10 H 1S 0.08490 -0.33743 -0.11977 -0.27503 -0.00051 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16136 0.18990 1 1 C 1S -0.00027 0.00026 -0.00047 -0.01000 -0.09269 2 1PX 0.00094 -0.00104 -0.00130 0.14134 -0.02265 3 1PY 0.00288 -0.00298 -0.00139 0.00650 0.32194 4 1PZ -0.56533 0.55578 0.42471 0.00039 0.00101 5 2 C 1S -0.00028 -0.00026 -0.00046 0.01005 -0.09269 6 1PX -0.00097 -0.00107 0.00133 0.14132 0.02271 7 1PY 0.00290 0.00298 -0.00140 -0.00654 0.32198 8 1PZ 0.56534 0.55577 -0.42472 0.00041 -0.00102 9 3 C 1S 0.00008 0.00010 0.00012 -0.27633 -0.02238 10 1PX -0.00084 0.00103 -0.00116 0.58433 0.01552 11 1PY 0.00123 -0.00194 0.00275 -0.02507 0.40264 12 1PZ 0.42472 -0.43715 0.56533 0.00141 -0.00263 13 4 C 1S 0.00007 -0.00010 0.00012 0.27630 -0.02233 14 1PX 0.00083 0.00103 0.00117 0.58436 -0.01547 15 1PY 0.00123 0.00194 0.00275 0.02502 0.40254 16 1PZ -0.42471 -0.43715 -0.56533 0.00142 0.00263 17 5 H 1S 0.00072 0.00063 0.00083 -0.05700 0.39921 18 6 H 1S 0.00071 -0.00062 0.00083 0.05697 0.39911 19 7 H 1S 0.00009 -0.00003 -0.00002 0.09300 -0.24207 20 8 H 1S 0.00012 0.00008 0.00012 -0.22260 0.08052 21 9 H 1S 0.00008 0.00003 -0.00003 -0.09301 -0.24205 22 10 H 1S 0.00013 -0.00007 0.00013 0.22259 0.08056 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21558 0.21592 0.23005 0.23271 1 1 C 1S -0.12984 0.16723 0.11901 0.42468 -0.19102 2 1PX -0.16577 0.16578 0.44923 -0.05237 0.37593 3 1PY -0.08800 -0.42947 -0.08750 0.17517 0.07522 4 1PZ -0.00095 -0.00178 0.00075 0.00077 0.00115 5 2 C 1S 0.12984 -0.16730 0.11872 0.42500 0.19064 6 1PX -0.16582 0.16633 -0.44909 0.05271 0.37584 7 1PY 0.08787 0.42952 -0.08702 0.17509 -0.07558 8 1PZ -0.00096 -0.00178 -0.00077 -0.00076 0.00117 9 3 C 1S -0.34730 0.30085 -0.25719 -0.01785 0.04052 10 1PX -0.00540 0.15535 -0.15997 -0.03884 -0.23897 11 1PY 0.22265 0.31576 -0.16337 -0.14096 0.13350 12 1PZ -0.00070 -0.00061 0.00064 0.00085 -0.00106 13 4 C 1S 0.34722 -0.30059 -0.25758 -0.01785 -0.04064 14 1PX -0.00533 0.15520 0.16014 0.03853 -0.23890 15 1PY -0.22270 -0.31562 -0.16371 -0.14104 -0.13338 16 1PZ -0.00070 -0.00061 -0.00064 -0.00086 -0.00105 17 5 H 1S 0.45289 -0.02057 0.10115 -0.07515 0.15836 18 6 H 1S -0.45288 0.02045 0.10124 -0.07533 -0.15818 19 7 H 1S -0.26155 -0.21286 -0.18290 -0.39209 0.05620 20 8 H 1S 0.06470 0.00017 0.33804 -0.32431 -0.46015 21 9 H 1S 0.26164 0.21307 -0.18275 -0.39202 -0.05573 22 10 H 1S -0.06466 -0.00059 0.33794 -0.32380 0.46046 21 22 V V Eigenvalues -- 0.23403 0.24473 1 1 C 1S 0.14702 -0.36576 2 1PX -0.14210 -0.08185 3 1PY -0.30623 -0.16443 4 1PZ -0.00170 -0.00091 5 2 C 1S 0.14689 0.36569 6 1PX 0.14198 -0.08190 7 1PY -0.30630 0.16435 8 1PZ 0.00172 -0.00091 9 3 C 1S -0.30115 0.02299 10 1PX -0.24438 -0.00025 11 1PY 0.09058 -0.30120 12 1PZ -0.00099 0.00098 13 4 C 1S -0.30118 -0.02308 14 1PX 0.24443 -0.00020 15 1PY 0.09063 0.30126 16 1PZ 0.00099 0.00098 17 5 H 1S 0.33515 -0.21772 18 6 H 1S 0.33524 0.21783 19 7 H 1S 0.18413 -0.41298 20 8 H 1S -0.24393 -0.15239 21 9 H 1S 0.18403 0.41306 22 10 H 1S -0.24411 0.15249 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX -0.03679 1.10355 3 1PY 0.05115 0.05242 1.07859 4 1PZ 0.00009 0.00038 0.00049 1.02144 5 2 C 1S -0.01940 -0.01241 -0.00787 0.00041 1.12017 6 1PX 0.01241 0.00432 0.00364 0.00024 0.03680 7 1PY -0.00787 -0.00364 -0.02157 -0.00179 0.05115 8 1PZ -0.00040 0.00023 0.00178 -0.25700 -0.00010 9 3 C 1S -0.00325 -0.02088 -0.00644 -0.00021 0.32471 10 1PX 0.01264 0.03206 -0.01329 -0.00010 0.27861 11 1PY -0.01100 0.00254 0.00860 0.00050 0.42438 12 1PZ 0.00004 0.00021 -0.00031 0.00570 -0.00115 13 4 C 1S 0.32471 0.30640 -0.41106 -0.00113 -0.00325 14 1PX -0.27861 -0.10990 0.33485 -0.00094 -0.01264 15 1PY 0.42439 0.34966 -0.37439 -0.00524 -0.01100 16 1PZ 0.00114 -0.00097 -0.00526 0.96613 -0.00004 17 5 H 1S 0.03979 0.03296 -0.04039 -0.00103 -0.00909 18 6 H 1S -0.00909 -0.00393 0.02500 0.00021 0.03979 19 7 H 1S 0.00204 0.01234 -0.00035 -0.00015 0.55318 20 8 H 1S 0.00667 0.00198 0.00506 -0.00011 0.55663 21 9 H 1S 0.55317 0.31638 0.74841 0.00419 0.00204 22 10 H 1S 0.55662 -0.80866 -0.06270 -0.00211 0.00667 6 7 8 9 10 6 1PX 1.10354 7 1PY -0.05242 1.07860 8 1PZ 0.00039 -0.00049 1.02144 9 3 C 1S -0.30643 -0.41104 0.00113 1.10538 10 1PX -0.10994 -0.33485 -0.00095 0.01492 0.98045 11 1PY -0.34969 -0.37436 0.00524 -0.06266 -0.03419 12 1PZ -0.00101 0.00527 0.96613 0.00031 0.00011 13 4 C 1S 0.02088 -0.00644 0.00021 0.26357 -0.47549 14 1PX 0.03206 0.01329 -0.00009 0.47551 -0.67120 15 1PY -0.00253 0.00860 -0.00049 0.02937 -0.02871 16 1PZ 0.00021 0.00031 0.00570 0.00128 -0.00226 17 5 H 1S 0.00393 0.02500 -0.00022 0.56170 0.33142 18 6 H 1S -0.03297 -0.04039 0.00102 -0.02342 0.02469 19 7 H 1S -0.31633 0.74843 -0.00421 0.00423 -0.01018 20 8 H 1S 0.80866 -0.06277 0.00216 -0.01491 0.00204 21 9 H 1S -0.01234 -0.00034 0.00015 -0.02034 0.02744 22 10 H 1S -0.00198 0.00506 0.00011 0.05298 -0.07933 11 12 13 14 15 11 1PY 1.04931 12 1PZ -0.00041 0.97857 13 4 C 1S 0.02936 -0.00129 1.10537 14 1PX 0.02870 -0.00227 -0.01492 0.98045 15 1PY 0.08299 -0.00031 -0.06266 0.03418 1.04930 16 1PZ 0.00031 0.25701 -0.00031 0.00010 0.00041 17 5 H 1S -0.73529 0.00391 -0.02342 -0.02469 -0.00523 18 6 H 1S -0.00523 -0.00025 0.56173 -0.33140 -0.73528 19 7 H 1S -0.01695 0.00004 -0.02034 -0.02743 -0.00067 20 8 H 1S -0.01065 0.00003 0.05298 0.07933 0.00772 21 9 H 1S -0.00067 0.00002 0.00423 0.01018 -0.01695 22 10 H 1S 0.00772 -0.00019 -0.01491 -0.00204 -0.01065 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00025 0.86234 18 6 H 1S -0.00390 -0.01267 0.86234 19 7 H 1S -0.00002 0.08905 0.00664 0.84848 20 8 H 1S 0.00019 -0.02250 -0.01326 -0.00068 0.85174 21 9 H 1S -0.00004 0.00664 0.08905 0.03308 -0.00269 22 10 H 1S -0.00002 -0.01326 -0.02250 -0.00269 0.00713 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00067 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.00000 1.10355 3 1PY 0.00000 0.00000 1.07859 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12017 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 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 1.10354 7 1PY 0.00000 1.07860 8 1PZ 0.00000 0.00000 1.02144 9 3 C 1S 0.00000 0.00000 0.00000 1.10538 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98045 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 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 1.04931 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.10537 14 1PX 0.00000 0.00000 0.00000 0.98045 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04930 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 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 1PZ 0.97857 17 5 H 1S 0.00000 0.86234 18 6 H 1S 0.00000 0.00000 0.86234 19 7 H 1S 0.00000 0.00000 0.00000 0.84848 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 0.84848 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12016 2 1PX 1.10355 3 1PY 1.07859 4 1PZ 1.02144 5 2 C 1S 1.12017 6 1PX 1.10354 7 1PY 1.07860 8 1PZ 1.02144 9 3 C 1S 1.10538 10 1PX 0.98045 11 1PY 1.04931 12 1PZ 0.97857 13 4 C 1S 1.10537 14 1PX 0.98045 15 1PY 1.04930 16 1PZ 0.97857 17 5 H 1S 0.86234 18 6 H 1S 0.86234 19 7 H 1S 0.84848 20 8 H 1S 0.85174 21 9 H 1S 0.84848 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323747 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323745 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113689 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862342 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862340 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 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848477 0.000000 0.000000 0.000000 8 H 0.000000 0.851736 0.000000 0.000000 9 H 0.000000 0.000000 0.848477 0.000000 10 H 0.000000 0.000000 0.000000 0.851740 Mulliken charges: 1 1 C -0.323747 2 C -0.323745 3 C -0.113707 4 C -0.113689 5 H 0.137658 6 H 0.137660 7 H 0.151523 8 H 0.148264 9 H 0.151523 10 H 0.148260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023963 2 C -0.023958 3 C 0.023951 4 C 0.023971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0721 Z= 0.0000 Tot= 0.0721 N-N= 7.070154267569D+01 E-N=-1.145181430329D+02 KE=-1.311511906227D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034466 -1.014463 2 O -0.940352 -0.918016 3 O -0.809685 -0.795611 4 O -0.676713 -0.666252 5 O -0.620590 -0.584000 6 O -0.550824 -0.482141 7 O -0.520876 -0.489616 8 O -0.456031 -0.443509 9 O -0.439369 -0.426601 10 O -0.437411 -0.402453 11 O -0.351681 -0.334897 12 V 0.011038 -0.246702 13 V 0.073963 -0.204908 14 V 0.161359 -0.165067 15 V 0.189900 -0.192073 16 V 0.213424 -0.227082 17 V 0.215582 -0.130197 18 V 0.215918 -0.165446 19 V 0.230050 -0.221631 20 V 0.232710 -0.178869 21 V 0.234032 -0.179218 22 V 0.244734 -0.191809 Total kinetic energy from orbitals=-1.311511906227D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C4H6|AF2115|12-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.841678863,1.1779666002,-0.0160956 797|C,-0.7531740425,4.0345430389,0.9321995673|C,-1.8652552564,3.333936 2188,0.6968146468|C,-1.9084496774,1.9394720641,0.2390180547|H,-2.84909 04629,3.7911696272,0.8423366331|H,-2.9187635347,1.5380718926,0.1115755 19|H,0.2447909366,3.6389053955,0.8073526551|H,-0.7636276522,5.06100331 39,1.2691075707|H,0.1789293929,1.5171466345,0.0904855288|H,-0.91548713 04,0.1539014243,-0.3523060959||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0469141|RMSD=6.926e-009|RMSF=1.630e-005|Dipole=-0.0283562,0.0008053,0 .0002416|PG=C01 [X(C4H6)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:21:31 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.841678863,1.1779666002,-0.0160956797 C,0,-0.7531740425,4.0345430389,0.9321995673 C,0,-1.8652552564,3.3339362188,0.6968146468 C,0,-1.9084496774,1.9394720641,0.2390180547 H,0,-2.8490904629,3.7911696272,0.8423366331 H,0,-2.9187635347,1.5380718926,0.111575519 H,0,0.2447909366,3.6389053955,0.8073526551 H,0,-0.7636276522,5.0610033139,1.2691075707 H,0,0.1789293929,1.5171466345,0.0904855288 H,0,-0.9154871304,0.1539014243,-0.3523060959 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0808 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0804 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3353 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0808 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0804 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4683 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0946 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(4,1,9) 123.8228 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 123.0556 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 113.1216 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 123.821 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 123.0528 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 113.1262 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.2929 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 120.3947 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 114.3124 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 125.2872 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.3996 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 114.3132 calculate D2E/DX2 analytically ! ! D1 D(9,1,4,3) -0.0019 calculate D2E/DX2 analytically ! ! D2 D(9,1,4,6) 179.9781 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) -179.9873 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,6) -0.0072 calculate D2E/DX2 analytically ! ! D5 D(7,2,3,4) -0.0034 calculate D2E/DX2 analytically ! ! D6 D(7,2,3,5) 179.9772 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,4) -179.9919 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -0.0114 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -0.5241 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,6) 179.4947 calculate D2E/DX2 analytically ! ! D11 D(5,3,4,1) 179.4943 calculate D2E/DX2 analytically ! ! D12 D(5,3,4,6) -0.4869 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 -0.841679 1.177967 -0.016096 2 6 0 -0.753174 4.034543 0.932200 3 6 0 -1.865255 3.333936 0.696815 4 6 0 -1.908450 1.939472 0.239018 5 1 0 -2.849090 3.791170 0.842337 6 1 0 -2.918764 1.538072 0.111576 7 1 0 0.244791 3.638905 0.807353 8 1 0 -0.763628 5.061003 1.269108 9 1 0 0.178929 1.517147 0.090486 10 1 0 -0.915487 0.153901 -0.352306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011167 0.000000 3 C 2.490814 1.335283 0.000000 4 C 1.335280 2.490880 1.468323 0.000000 5 H 3.405207 2.111912 1.094610 2.162772 0.000000 6 H 2.111932 3.405227 2.162756 1.094577 2.369666 7 H 2.813308 1.080764 2.134835 2.801343 3.097823 8 H 4.090943 1.080387 2.126938 3.480756 2.478662 9 H 1.080761 2.813287 2.801259 2.134847 3.860747 10 H 1.080368 4.090927 3.480709 2.126946 4.289022 6 7 8 9 10 6 H 0.000000 7 H 3.860788 0.000000 8 H 4.289002 1.803466 0.000000 9 H 3.097835 2.240557 3.851816 0.000000 10 H 2.478756 3.851793 5.170270 1.803399 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505570 0.510621 0.001324 2 6 0 1.505596 0.510607 -0.001327 3 6 0 0.734139 -0.579268 0.001782 4 6 0 -0.734180 -0.579297 -0.001787 5 1 0 1.184811 -1.576783 0.007119 6 1 0 -1.184812 -1.576794 -0.007117 7 1 0 1.120284 1.520336 -0.006934 8 1 0 2.585155 0.468399 0.001363 9 1 0 -1.120230 1.520336 0.006909 10 1 0 -2.585115 0.468530 -0.001292 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7022211 5.8650190 4.5702761 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845115316822 0.964933165536 0.002501422920 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 2.845163206345 0.964906988386 -0.002507404258 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 1.387322083518 -1.094657071645 0.003367694448 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 C4 Shell 4 SP 6 bf 13 - 16 -1.387398915314 -1.094713055649 -0.003376992634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.238967539526 -2.979688574349 0.013453134438 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 H6 Shell 6 S 6 bf 18 - 18 -2.238970855102 -2.979708728542 -0.013449235883 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 2.117029811012 2.873019081842 -0.013104089649 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 4.885234567930 0.885145177477 0.002576038189 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 -2.116928815059 2.873019480697 0.013056944201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.885158594676 0.885393403109 -0.002441114153 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 70.7015426757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\ButadienePM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469140647951E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.94D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 9 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.22D-09 Max=3.26D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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 -- -1.03447 -0.94035 -0.80968 -0.67671 -0.62059 Alpha occ. eigenvalues -- -0.55082 -0.52088 -0.45603 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16136 0.18990 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23271 0.23403 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03447 -0.94035 -0.80968 -0.67671 -0.62059 1 1 C 1S 0.37190 -0.47543 0.36569 0.23633 -0.05425 2 1PX 0.11231 -0.02028 -0.09066 -0.13516 0.36364 3 1PY -0.10746 0.10578 0.14003 0.32953 0.13836 4 1PZ -0.00026 0.00034 0.00026 0.00145 0.00108 5 2 C 1S 0.37186 0.47546 0.36566 -0.23637 -0.05424 6 1PX -0.11231 -0.02030 0.09064 -0.13520 -0.36361 7 1PY -0.10745 -0.10579 0.14000 -0.32953 0.13842 8 1PZ 0.00026 0.00034 -0.00025 0.00145 -0.00110 9 3 C 1S 0.50461 0.32708 -0.29112 0.30671 0.01060 10 1PX -0.05713 0.22297 0.22195 0.16545 -0.30696 11 1PY 0.09623 0.10781 0.24414 -0.13905 0.30654 12 1PZ -0.00048 -0.00017 -0.00016 0.00151 -0.00135 13 4 C 1S 0.50463 -0.32705 -0.29114 -0.30668 0.01060 14 1PX 0.05712 0.22296 -0.22194 0.16550 0.30695 15 1PY 0.09624 -0.10781 0.24415 0.13904 0.30655 16 1PZ 0.00048 -0.00017 0.00016 0.00151 0.00134 17 5 H 1S 0.17940 0.14405 -0.20639 0.26393 -0.26161 18 6 H 1S 0.17941 -0.14403 -0.20642 -0.26393 -0.26161 19 7 H 1S 0.15104 0.16815 0.23398 -0.26252 0.14121 20 8 H 1S 0.12399 0.21220 0.21790 -0.19474 -0.26268 21 9 H 1S 0.15106 -0.16813 0.23400 0.26251 0.14118 22 10 H 1S 0.12401 -0.21219 0.21793 0.19472 -0.26269 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52088 -0.45603 -0.43937 -0.43741 1 1 C 1S 0.01535 0.04080 -0.03629 0.00194 -0.00109 2 1PX -0.11854 0.49592 0.11102 0.32819 -0.00132 3 1PY 0.44657 0.03462 0.39251 0.12047 0.00256 4 1PZ 0.00206 0.00277 -0.00284 0.00106 0.43715 5 2 C 1S 0.01537 -0.04079 0.03628 0.00190 0.00108 6 1PX 0.11851 0.49599 0.11086 -0.32817 -0.00192 7 1PY 0.44655 -0.03460 -0.39250 0.12062 -0.00234 8 1PZ -0.00206 0.00280 -0.00282 -0.00186 0.43713 9 3 C 1S -0.01050 -0.04933 -0.08358 -0.05112 -0.00102 10 1PX -0.29698 0.01391 0.00465 0.42187 -0.00100 11 1PY -0.31270 -0.28832 0.35698 -0.14988 0.00768 12 1PZ 0.00003 0.00375 -0.00857 0.00081 0.55570 13 4 C 1S -0.01050 0.04932 0.08356 -0.05114 0.00093 14 1PX 0.29698 0.01399 0.00449 -0.42186 -0.00175 15 1PY -0.31277 0.28829 -0.35699 -0.14970 -0.00794 16 1PZ -0.00003 0.00374 -0.00857 -0.00179 0.55570 17 5 H 1S 0.11668 0.16727 -0.31674 0.23580 -0.00461 18 6 H 1S 0.11673 -0.16727 0.31680 0.23565 0.00503 19 7 H 1S 0.28172 -0.15343 -0.28826 0.20867 -0.00245 20 8 H 1S 0.08485 0.33748 0.11967 -0.27505 0.00002 21 9 H 1S 0.28170 0.15345 0.28832 0.20859 0.00283 22 10 H 1S 0.08490 -0.33743 -0.11977 -0.27503 -0.00051 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16136 0.18990 1 1 C 1S -0.00027 0.00026 -0.00047 -0.01000 -0.09269 2 1PX 0.00094 -0.00104 -0.00130 0.14134 -0.02265 3 1PY 0.00288 -0.00298 -0.00139 0.00650 0.32194 4 1PZ -0.56533 0.55578 0.42471 0.00039 0.00101 5 2 C 1S -0.00028 -0.00026 -0.00046 0.01005 -0.09269 6 1PX -0.00097 -0.00107 0.00133 0.14132 0.02271 7 1PY 0.00290 0.00298 -0.00140 -0.00654 0.32198 8 1PZ 0.56534 0.55577 -0.42472 0.00041 -0.00102 9 3 C 1S 0.00008 0.00010 0.00012 -0.27633 -0.02238 10 1PX -0.00084 0.00103 -0.00116 0.58433 0.01552 11 1PY 0.00123 -0.00194 0.00275 -0.02507 0.40264 12 1PZ 0.42472 -0.43715 0.56533 0.00141 -0.00263 13 4 C 1S 0.00007 -0.00010 0.00012 0.27630 -0.02233 14 1PX 0.00083 0.00103 0.00117 0.58436 -0.01547 15 1PY 0.00123 0.00194 0.00275 0.02502 0.40254 16 1PZ -0.42471 -0.43715 -0.56533 0.00142 0.00263 17 5 H 1S 0.00072 0.00063 0.00083 -0.05700 0.39921 18 6 H 1S 0.00071 -0.00062 0.00083 0.05697 0.39911 19 7 H 1S 0.00009 -0.00003 -0.00002 0.09300 -0.24207 20 8 H 1S 0.00012 0.00008 0.00012 -0.22260 0.08052 21 9 H 1S 0.00008 0.00003 -0.00003 -0.09301 -0.24205 22 10 H 1S 0.00013 -0.00007 0.00013 0.22259 0.08056 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21558 0.21592 0.23005 0.23271 1 1 C 1S -0.12984 0.16723 0.11901 0.42468 -0.19102 2 1PX -0.16577 0.16578 0.44923 -0.05237 0.37593 3 1PY -0.08800 -0.42947 -0.08750 0.17517 0.07522 4 1PZ -0.00095 -0.00178 0.00075 0.00077 0.00115 5 2 C 1S 0.12984 -0.16730 0.11872 0.42500 0.19064 6 1PX -0.16582 0.16633 -0.44909 0.05271 0.37584 7 1PY 0.08787 0.42952 -0.08702 0.17509 -0.07558 8 1PZ -0.00096 -0.00178 -0.00077 -0.00076 0.00117 9 3 C 1S -0.34730 0.30085 -0.25719 -0.01785 0.04052 10 1PX -0.00540 0.15535 -0.15997 -0.03884 -0.23897 11 1PY 0.22265 0.31576 -0.16337 -0.14096 0.13350 12 1PZ -0.00070 -0.00061 0.00064 0.00085 -0.00106 13 4 C 1S 0.34722 -0.30059 -0.25758 -0.01785 -0.04064 14 1PX -0.00533 0.15520 0.16014 0.03853 -0.23890 15 1PY -0.22270 -0.31562 -0.16371 -0.14104 -0.13338 16 1PZ -0.00070 -0.00061 -0.00064 -0.00086 -0.00105 17 5 H 1S 0.45289 -0.02057 0.10115 -0.07515 0.15836 18 6 H 1S -0.45288 0.02045 0.10124 -0.07533 -0.15819 19 7 H 1S -0.26155 -0.21286 -0.18290 -0.39209 0.05620 20 8 H 1S 0.06470 0.00017 0.33804 -0.32431 -0.46015 21 9 H 1S 0.26164 0.21307 -0.18275 -0.39202 -0.05573 22 10 H 1S -0.06466 -0.00059 0.33794 -0.32380 0.46046 21 22 V V Eigenvalues -- 0.23403 0.24473 1 1 C 1S 0.14702 -0.36576 2 1PX -0.14210 -0.08185 3 1PY -0.30623 -0.16443 4 1PZ -0.00170 -0.00091 5 2 C 1S 0.14689 0.36569 6 1PX 0.14198 -0.08190 7 1PY -0.30630 0.16435 8 1PZ 0.00172 -0.00091 9 3 C 1S -0.30115 0.02299 10 1PX -0.24438 -0.00025 11 1PY 0.09058 -0.30120 12 1PZ -0.00099 0.00098 13 4 C 1S -0.30118 -0.02308 14 1PX 0.24443 -0.00020 15 1PY 0.09063 0.30126 16 1PZ 0.00099 0.00098 17 5 H 1S 0.33515 -0.21772 18 6 H 1S 0.33524 0.21783 19 7 H 1S 0.18413 -0.41298 20 8 H 1S -0.24393 -0.15239 21 9 H 1S 0.18403 0.41306 22 10 H 1S -0.24411 0.15248 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX -0.03679 1.10355 3 1PY 0.05115 0.05242 1.07859 4 1PZ 0.00009 0.00038 0.00049 1.02144 5 2 C 1S -0.01940 -0.01241 -0.00787 0.00041 1.12017 6 1PX 0.01241 0.00432 0.00364 0.00024 0.03680 7 1PY -0.00787 -0.00364 -0.02157 -0.00179 0.05115 8 1PZ -0.00040 0.00023 0.00178 -0.25700 -0.00010 9 3 C 1S -0.00325 -0.02088 -0.00644 -0.00021 0.32471 10 1PX 0.01264 0.03206 -0.01329 -0.00010 0.27861 11 1PY -0.01100 0.00254 0.00860 0.00050 0.42438 12 1PZ 0.00004 0.00021 -0.00031 0.00570 -0.00115 13 4 C 1S 0.32471 0.30640 -0.41106 -0.00113 -0.00325 14 1PX -0.27861 -0.10990 0.33485 -0.00094 -0.01264 15 1PY 0.42439 0.34966 -0.37439 -0.00524 -0.01100 16 1PZ 0.00114 -0.00097 -0.00526 0.96613 -0.00004 17 5 H 1S 0.03979 0.03296 -0.04039 -0.00103 -0.00909 18 6 H 1S -0.00909 -0.00393 0.02500 0.00021 0.03979 19 7 H 1S 0.00204 0.01234 -0.00035 -0.00015 0.55318 20 8 H 1S 0.00667 0.00198 0.00506 -0.00011 0.55663 21 9 H 1S 0.55317 0.31638 0.74841 0.00419 0.00204 22 10 H 1S 0.55662 -0.80866 -0.06270 -0.00211 0.00667 6 7 8 9 10 6 1PX 1.10354 7 1PY -0.05242 1.07860 8 1PZ 0.00039 -0.00049 1.02144 9 3 C 1S -0.30643 -0.41104 0.00113 1.10538 10 1PX -0.10994 -0.33485 -0.00095 0.01492 0.98045 11 1PY -0.34969 -0.37436 0.00524 -0.06266 -0.03419 12 1PZ -0.00101 0.00527 0.96613 0.00031 0.00011 13 4 C 1S 0.02088 -0.00644 0.00021 0.26357 -0.47549 14 1PX 0.03206 0.01329 -0.00009 0.47551 -0.67120 15 1PY -0.00253 0.00860 -0.00049 0.02937 -0.02871 16 1PZ 0.00021 0.00031 0.00570 0.00128 -0.00226 17 5 H 1S 0.00393 0.02500 -0.00022 0.56170 0.33142 18 6 H 1S -0.03297 -0.04039 0.00102 -0.02342 0.02469 19 7 H 1S -0.31633 0.74843 -0.00421 0.00423 -0.01018 20 8 H 1S 0.80866 -0.06277 0.00216 -0.01491 0.00204 21 9 H 1S -0.01234 -0.00034 0.00015 -0.02034 0.02744 22 10 H 1S -0.00198 0.00506 0.00011 0.05298 -0.07933 11 12 13 14 15 11 1PY 1.04931 12 1PZ -0.00041 0.97857 13 4 C 1S 0.02936 -0.00129 1.10537 14 1PX 0.02870 -0.00227 -0.01492 0.98045 15 1PY 0.08299 -0.00031 -0.06266 0.03418 1.04930 16 1PZ 0.00031 0.25701 -0.00031 0.00010 0.00041 17 5 H 1S -0.73529 0.00391 -0.02342 -0.02469 -0.00523 18 6 H 1S -0.00523 -0.00025 0.56173 -0.33140 -0.73528 19 7 H 1S -0.01695 0.00004 -0.02034 -0.02743 -0.00067 20 8 H 1S -0.01065 0.00003 0.05298 0.07933 0.00772 21 9 H 1S -0.00067 0.00002 0.00423 0.01018 -0.01695 22 10 H 1S 0.00772 -0.00019 -0.01491 -0.00204 -0.01065 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00025 0.86234 18 6 H 1S -0.00390 -0.01267 0.86234 19 7 H 1S -0.00002 0.08905 0.00664 0.84848 20 8 H 1S 0.00019 -0.02250 -0.01326 -0.00068 0.85174 21 9 H 1S -0.00004 0.00664 0.08905 0.03308 -0.00269 22 10 H 1S -0.00002 -0.01326 -0.02250 -0.00269 0.00713 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00067 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.00000 1.10355 3 1PY 0.00000 0.00000 1.07859 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12017 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 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 1.10354 7 1PY 0.00000 1.07860 8 1PZ 0.00000 0.00000 1.02144 9 3 C 1S 0.00000 0.00000 0.00000 1.10538 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98045 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 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 1.04931 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.10537 14 1PX 0.00000 0.00000 0.00000 0.98045 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04930 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 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 1PZ 0.97857 17 5 H 1S 0.00000 0.86234 18 6 H 1S 0.00000 0.00000 0.86234 19 7 H 1S 0.00000 0.00000 0.00000 0.84848 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 0.84848 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12016 2 1PX 1.10355 3 1PY 1.07859 4 1PZ 1.02144 5 2 C 1S 1.12017 6 1PX 1.10354 7 1PY 1.07860 8 1PZ 1.02144 9 3 C 1S 1.10538 10 1PX 0.98045 11 1PY 1.04931 12 1PZ 0.97857 13 4 C 1S 1.10537 14 1PX 0.98045 15 1PY 1.04930 16 1PZ 0.97857 17 5 H 1S 0.86234 18 6 H 1S 0.86234 19 7 H 1S 0.84848 20 8 H 1S 0.85174 21 9 H 1S 0.84848 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323747 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323745 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113690 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862342 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862340 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 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848477 0.000000 0.000000 0.000000 8 H 0.000000 0.851736 0.000000 0.000000 9 H 0.000000 0.000000 0.848477 0.000000 10 H 0.000000 0.000000 0.000000 0.851740 Mulliken charges: 1 1 C -0.323747 2 C -0.323745 3 C -0.113707 4 C -0.113690 5 H 0.137658 6 H 0.137660 7 H 0.151523 8 H 0.148264 9 H 0.151523 10 H 0.148260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023963 2 C -0.023958 3 C 0.023951 4 C 0.023971 APT charges: 1 1 C -0.417558 2 C -0.417547 3 C -0.088064 4 C -0.088048 5 H 0.148767 6 H 0.148777 7 H 0.158495 8 H 0.198338 9 H 0.158497 10 H 0.198338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060722 2 C -0.060714 3 C 0.060703 4 C 0.060729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0721 Z= 0.0000 Tot= 0.0721 N-N= 7.070154267569D+01 E-N=-1.145181430344D+02 KE=-1.311511906230D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034466 -1.014463 2 O -0.940352 -0.918016 3 O -0.809685 -0.795611 4 O -0.676713 -0.666252 5 O -0.620590 -0.584000 6 O -0.550824 -0.482141 7 O -0.520876 -0.489616 8 O -0.456031 -0.443509 9 O -0.439369 -0.426601 10 O -0.437411 -0.402453 11 O -0.351681 -0.334897 12 V 0.011038 -0.246702 13 V 0.073963 -0.204908 14 V 0.161360 -0.165067 15 V 0.189900 -0.192073 16 V 0.213424 -0.227082 17 V 0.215582 -0.130197 18 V 0.215918 -0.165446 19 V 0.230050 -0.221631 20 V 0.232710 -0.178869 21 V 0.234032 -0.179218 22 V 0.244734 -0.191809 Total kinetic energy from orbitals=-1.311511906230D+01 Exact polarizability: 52.705 0.000 38.971 -0.043 0.000 6.698 Approx polarizability: 31.952 0.000 31.705 -0.019 0.000 4.226 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 --- -83.0315 -3.0298 -1.6702 -0.0043 -0.0007 0.4153 Low frequencies --- 7.4501 283.3991 479.2662 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6623293 1.5553730 6.0224978 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 -- -83.0302 283.3991 479.2662 Red. masses -- 1.5047 2.5508 1.1350 Frc consts -- 0.0061 0.1207 0.1536 IR Inten -- 0.0001 0.5850 7.9510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 0.07 4 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 0.07 5 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 -0.22 6 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 -0.22 7 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 -0.01 0.00 0.39 8 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 -0.54 9 1 0.00 0.00 0.46 0.49 -0.02 0.00 -0.01 0.00 0.39 10 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 -0.54 4 5 6 A A A Frequencies -- 559.2358 680.7577 910.6002 Red. masses -- 2.3530 1.3047 1.5077 Frc consts -- 0.4336 0.3562 0.7366 IR Inten -- 0.1818 0.0001 4.4475 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 2 6 0.08 0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 3 6 -0.13 0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 4 6 -0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 5 1 -0.04 0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 6 1 -0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 7 1 0.48 0.19 0.01 0.00 0.00 0.40 -0.37 -0.16 0.00 8 1 0.08 -0.35 -0.01 0.00 0.00 -0.56 0.11 0.55 0.00 9 1 0.48 -0.19 0.01 0.00 0.00 -0.40 0.37 -0.16 0.00 10 1 0.08 0.35 -0.01 0.00 0.00 0.56 -0.11 0.55 0.00 7 8 9 A A A Frequencies -- 937.5599 985.4613 1042.0824 Red. masses -- 1.1598 1.4442 1.3551 Frc consts -- 0.6007 0.8263 0.8670 IR Inten -- 40.4915 0.0005 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 3 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 6 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 7 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.50 8 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 9 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 10 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 1043.9066 1049.0220 1132.9208 Red. masses -- 1.5815 1.3259 1.7288 Frc consts -- 1.0154 0.8597 1.3074 IR Inten -- 28.3870 157.4790 0.2424 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.00 0.00 0.00 0.12 -0.02 0.07 0.00 2 6 0.12 -0.04 0.00 0.00 0.00 0.12 0.02 0.07 0.00 3 6 -0.07 0.08 0.00 0.00 0.00 -0.03 0.14 -0.09 0.00 4 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 -0.09 0.00 5 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 0.57 0.13 0.00 6 1 -0.23 0.01 0.00 0.00 0.00 -0.05 -0.57 0.13 0.00 7 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 8 1 0.09 0.50 0.00 0.00 0.00 -0.47 0.04 -0.02 0.00 9 1 -0.37 0.17 0.00 0.00 0.00 -0.51 -0.31 0.15 0.00 10 1 0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 13 14 15 A A A Frequencies -- 1268.5970 1299.4752 1330.9233 Red. masses -- 1.1187 1.2650 1.1003 Frc consts -- 1.0607 1.2586 1.1483 IR Inten -- 0.5128 0.0112 10.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.02 -0.05 0.00 0.02 -0.04 0.00 2 6 0.01 -0.06 0.00 0.02 -0.05 0.00 0.02 0.04 0.00 3 6 -0.04 0.02 0.00 -0.08 0.05 0.00 0.03 0.03 0.00 4 6 -0.04 -0.02 0.00 0.08 0.05 0.00 0.03 -0.03 0.00 5 1 0.58 0.28 0.00 0.52 0.30 0.00 -0.19 -0.07 0.00 6 1 0.58 -0.28 0.00 -0.52 0.30 0.00 -0.19 0.07 0.00 7 1 -0.22 -0.14 0.00 -0.31 -0.16 0.00 -0.45 -0.14 0.00 8 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 9 1 -0.22 0.14 0.00 0.30 -0.16 0.00 -0.45 0.14 0.00 10 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 16 17 18 A A A Frequencies -- 1351.6088 1774.7530 1778.3012 Red. masses -- 1.2906 9.0303 8.1738 Frc consts -- 1.3891 16.7583 15.2295 IR Inten -- 31.9755 0.2059 0.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 2 6 -0.02 -0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 3 6 -0.09 0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 4 6 0.09 0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 5 1 0.12 0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 6 1 -0.11 0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 7 1 0.42 0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 8 1 -0.01 0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 9 1 -0.42 0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 10 1 0.01 0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 19 20 21 A A A Frequencies -- 2719.6615 2722.2660 2744.7636 Red. masses -- 1.0798 1.0849 1.0820 Frc consts -- 4.7059 4.7368 4.8025 IR Inten -- 31.8065 1.2596 47.9916 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.04 0.03 0.00 0.03 0.02 0.00 2 6 0.04 -0.03 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 3 6 -0.01 0.02 0.00 0.00 -0.02 0.00 0.02 -0.04 0.00 4 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 0.04 0.00 5 1 0.16 -0.36 0.00 -0.13 0.28 0.00 -0.24 0.54 0.00 6 1 0.16 0.35 0.00 0.13 0.29 0.00 -0.24 -0.54 0.00 7 1 -0.13 0.42 0.00 0.13 -0.44 0.00 -0.07 0.24 0.00 8 1 -0.39 -0.01 0.00 0.43 0.01 0.00 -0.30 -0.01 0.00 9 1 -0.13 -0.42 0.00 -0.14 -0.44 0.00 -0.07 -0.24 0.00 10 1 -0.38 0.01 0.00 -0.44 0.01 0.00 -0.29 0.01 0.00 22 23 24 A A A Frequencies -- 2754.2710 2782.6600 2789.2198 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8490 4.8142 4.8330 IR Inten -- 134.3829 142.0565 73.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 2 6 -0.02 0.02 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 3 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.26 -0.58 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 6 1 -0.26 -0.58 0.00 0.02 0.04 0.00 0.01 0.02 0.00 7 1 0.06 -0.20 0.00 0.18 -0.46 0.00 -0.17 0.46 0.00 8 1 0.22 0.00 0.00 -0.51 0.02 0.00 0.50 -0.02 0.00 9 1 -0.06 -0.20 0.00 0.17 0.46 0.00 0.18 0.46 0.00 10 1 -0.23 0.00 0.00 -0.50 -0.02 0.00 -0.51 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 87.17621 307.71277 394.88669 X 1.00000 0.00000 0.00009 Y 0.00000 1.00000 0.00000 Z -0.00009 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99355 0.28148 0.21934 Rotational constants (GHZ): 20.70222 5.86502 4.57028 1 imaginary frequencies ignored. Zero-point vibrational energy 205881.6 (Joules/Mol) 49.20688 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.75 689.56 804.61 979.46 1310.15 (Kelvin) 1348.94 1417.86 1499.32 1501.95 1509.31 1630.02 1825.23 1869.65 1914.90 1944.66 2553.47 2558.58 3912.98 3916.73 3949.10 3962.78 4003.62 4013.06 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.152 65.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.190 3.834 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867642D-24 -24.061659 -55.404018 Total V=0 0.101669D+13 12.007190 27.647577 Vib (Bot) 0.150791D-35 -35.821626 -82.482342 Vib (Bot) 1 0.677192D+00 -0.169288 -0.389801 Vib (Bot) 2 0.349183D+00 -0.456946 -1.052158 Vib (Bot) 3 0.278126D+00 -0.555758 -1.279681 Vib (V=0) 0.176695D+01 0.247224 0.569253 Vib (V=0) 1 0.134178D+01 0.127680 0.293995 Vib (V=0) 2 0.110986D+01 0.045268 0.104234 Vib (V=0) 3 0.107215D+01 0.030255 0.069665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368430D+05 4.566354 10.514420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035472 -0.000025019 -0.000021085 2 6 0.000033929 0.000019781 0.000015304 3 6 -0.000009126 0.000017518 0.000004718 4 6 0.000013318 -0.000000909 0.000002279 5 1 0.000010752 0.000016111 -0.000003788 6 1 -0.000000712 -0.000024263 0.000000489 7 1 -0.000021771 -0.000006748 -0.000002083 8 1 -0.000018274 -0.000014608 -0.000005234 9 1 -0.000020526 0.000013077 0.000004608 10 1 -0.000023061 0.000005060 0.000004792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035472 RMS 0.000016302 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033090 RMS 0.000013733 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04662 0.04662 0.08556 0.08612 0.10519 Eigenvalues --- 0.10522 0.11166 0.11552 0.13748 0.16954 Eigenvalues --- 0.26847 0.26925 0.27686 0.27893 0.28077 Eigenvalues --- 0.28147 0.43048 0.77073 0.78363 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D9 D11 D10 D12 D6 1 0.51727 0.49950 0.49949 0.48171 0.02237 D2 D8 D4 D3 D7 1 0.02236 0.01125 0.01124 -0.00754 -0.00753 Angle between quadratic step and forces= 75.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00474630 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52331 0.00000 0.00000 0.00003 0.00003 2.52334 R2 2.04234 -0.00001 0.00000 -0.00007 -0.00007 2.04228 R3 2.04160 0.00000 0.00000 -0.00002 -0.00002 2.04158 R4 2.52332 0.00000 0.00000 0.00002 0.00002 2.52334 R5 2.04235 -0.00002 0.00000 -0.00007 -0.00007 2.04228 R6 2.04164 -0.00002 0.00000 -0.00005 -0.00005 2.04158 R7 2.77473 0.00003 0.00000 0.00003 0.00003 2.77476 R8 2.06851 0.00000 0.00000 -0.00002 -0.00002 2.06849 R9 2.06845 0.00001 0.00000 0.00004 0.00004 2.06849 A1 2.16112 -0.00001 0.00000 -0.00012 -0.00012 2.16099 A2 2.14773 -0.00002 0.00000 -0.00022 -0.00022 2.14751 A3 1.97434 0.00003 0.00000 0.00034 0.00034 1.97469 A4 2.16108 -0.00001 0.00000 -0.00009 -0.00009 2.16099 A5 2.14768 -0.00001 0.00000 -0.00017 -0.00017 2.14751 A6 1.97442 0.00002 0.00000 0.00026 0.00026 1.97469 A7 2.18677 0.00000 0.00000 -0.00003 -0.00003 2.18675 A8 2.10128 -0.00002 0.00000 -0.00012 -0.00012 2.10117 A9 1.99513 0.00002 0.00000 0.00014 0.00014 1.99527 A10 2.18667 0.00001 0.00000 0.00007 0.00007 2.18675 A11 2.10137 -0.00003 0.00000 -0.00020 -0.00020 2.10117 A12 1.99514 0.00002 0.00000 0.00013 0.00013 1.99527 D1 -0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00013 D2 3.14121 0.00000 0.00000 -0.00041 -0.00041 3.14080 D3 -3.14137 0.00000 0.00000 0.00004 0.00004 -3.14133 D4 -0.00013 0.00000 0.00000 -0.00027 -0.00027 -0.00040 D5 -0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00013 D6 3.14119 0.00000 0.00000 -0.00039 -0.00039 3.14080 D7 -3.14145 0.00000 0.00000 0.00013 0.00013 -3.14133 D8 -0.00020 0.00000 0.00000 -0.00020 -0.00020 -0.00040 D9 -0.00915 -0.00001 0.00000 -0.00910 -0.00910 -0.01825 D10 3.13277 -0.00001 0.00000 -0.00880 -0.00880 3.12397 D11 3.13277 -0.00001 0.00000 -0.00879 -0.00879 3.12397 D12 -0.00850 -0.00001 0.00000 -0.00849 -0.00849 -0.01699 Item Value Threshold Converged? 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002306,-0.00000506,-0.00000479|||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:21:50 2017.