Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45672 -0.56002 -0.28394 H 1.0574 -1.55953 -0.18198 H 2.51553 -0.543 -0.49672 C 0.71947 0.54323 -0.15224 H 1.15935 1.5395 -0.25367 C -0.71947 0.54323 0.15225 H -1.15933 1.53952 0.25357 C -1.45672 -0.56003 0.28395 H -2.51554 -0.54298 0.49673 H -1.05743 -1.55952 0.18187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0801 estimate D2E/DX2 ! ! R3 R(1,4) 1.3334 estimate D2E/DX2 ! ! R4 R(4,5) 1.0938 estimate D2E/DX2 ! ! R5 R(4,6) 1.4708 estimate D2E/DX2 ! ! R6 R(6,7) 1.0938 estimate D2E/DX2 ! ! R7 R(6,8) 1.3334 estimate D2E/DX2 ! ! R8 R(8,9) 1.0801 estimate D2E/DX2 ! ! R9 R(8,10) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2795 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4615 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.2577 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.4738 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.1498 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3719 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3684 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.1504 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4766 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.2565 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.4616 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2805 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.4662 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.2838 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.095 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2773 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 178.3013 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -2.47 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.9331 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 178.2956 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -179.2771 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.2757 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -0.1009 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 179.452 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456722 -0.560024 -0.283941 2 1 0 1.057399 -1.559528 -0.181984 3 1 0 2.515532 -0.543000 -0.496725 4 6 0 0.719472 0.543234 -0.152243 5 1 0 1.159352 1.539504 -0.253669 6 6 0 -0.719473 0.543226 0.152253 7 1 0 -1.159325 1.539520 0.253573 8 6 0 -1.456720 -0.560027 0.283952 9 1 0 -2.515539 -0.542982 0.496735 10 1 0 -1.057428 -1.559524 0.181871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081140 0.000000 3 H 1.080113 1.805143 0.000000 4 C 1.333439 2.129950 2.127064 0.000000 5 H 2.120698 3.101537 2.497023 1.093771 0.000000 6 C 2.478558 2.773187 3.473660 1.470809 2.165023 7 H 3.397162 3.835059 4.290036 2.164983 2.373512 8 C 2.968273 2.745340 4.048275 2.478561 3.397190 9 H 4.048284 3.776230 5.128220 3.473663 4.290067 10 H 2.745347 2.145899 3.776222 2.773192 3.835072 6 7 8 9 10 6 C 0.000000 7 H 1.093772 0.000000 8 C 1.333434 2.120723 0.000000 9 H 2.127056 2.497050 1.080123 0.000000 10 H 2.129941 3.101548 1.081133 1.805156 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 -1.484129 -0.515775 -0.004348 2 1 0 -1.072606 -1.515278 -0.026822 3 1 0 -2.564103 -0.498754 -0.001225 4 6 0 -0.735341 0.587484 0.009629 5 1 0 -1.186546 1.583753 0.023706 6 6 0 0.735342 0.587479 -0.009642 7 1 0 1.186495 1.583775 -0.023616 8 6 0 1.484132 -0.515772 0.004330 9 1 0 2.564116 -0.498724 0.001210 10 1 0 1.072619 -1.515270 0.026928 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3414021 5.9982049 4.6327069 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.804596592188 -0.974673227418 -0.008216133908 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.026932450186 -2.863461251965 -0.050685877592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.845453216053 -0.942508188592 -0.002315752474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.389593139156 1.110184399751 0.018196564311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.242246158401 2.992859160797 0.044798150971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.389595389546 1.110175262298 -0.018220309433 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.242149895945 2.992900139353 -0.044627779721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.804602411555 -0.974668439648 0.008182967850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.845476531985 -0.942452153158 0.002286556330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.026956978169 -2.863445676331 0.050886169568 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 70.8343490894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470749499269E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03714 -0.93871 -0.81000 -0.67618 -0.62140 Alpha occ. eigenvalues -- -0.55175 -0.51970 -0.45662 -0.43925 -0.43768 Alpha occ. eigenvalues -- -0.35211 Alpha virt. eigenvalues -- 0.01170 0.07379 0.16062 0.19032 0.21363 Alpha virt. eigenvalues -- 0.21600 0.21625 0.22953 0.23275 0.23370 Alpha virt. eigenvalues -- 0.24557 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03714 -0.93871 -0.81000 -0.67618 -0.62140 1 1 C 1S 0.37390 0.47543 0.36196 -0.23758 -0.06003 2 1PX 0.11262 0.01687 -0.08685 0.13063 0.36840 3 1PY 0.10793 0.10746 -0.14477 0.32871 -0.13275 4 1PZ 0.00084 0.00105 -0.00147 0.00648 -0.00303 5 2 H 1S 0.15453 0.16613 0.23511 -0.25817 0.14216 6 3 H 1S 0.12355 0.21265 0.21580 -0.19734 -0.26648 7 4 C 1S 0.50206 0.32798 -0.29442 0.30786 0.00730 8 1PX 0.05903 -0.22137 -0.21621 -0.16559 0.31043 9 1PY -0.10033 -0.11020 -0.24681 0.14082 -0.29749 10 1PZ -0.00283 -0.00122 0.00012 0.00546 -0.00476 11 5 H 1S 0.17632 0.14352 -0.21044 0.26601 -0.25862 12 6 C 1S 0.50207 -0.32797 -0.29443 -0.30785 0.00729 13 1PX -0.05903 -0.22137 0.21621 -0.16557 -0.31043 14 1PY -0.10033 0.11020 -0.24682 -0.14082 -0.29748 15 1PZ 0.00284 -0.00123 -0.00012 0.00546 0.00474 16 7 H 1S 0.17633 -0.14351 -0.21045 -0.26600 -0.25862 17 8 C 1S 0.37391 -0.47543 0.36196 0.23758 -0.06003 18 1PX -0.11263 0.01687 0.08685 0.13063 -0.36839 19 1PY 0.10793 -0.10746 -0.14477 -0.32870 -0.13277 20 1PZ -0.00084 0.00104 0.00148 0.00649 0.00304 21 9 H 1S 0.12355 -0.21264 0.21579 0.19733 -0.26648 22 10 H 1S 0.15453 -0.16613 0.23511 0.25817 0.14216 6 7 8 9 10 O O O O O Eigenvalues -- -0.55175 -0.51970 -0.45662 -0.43925 -0.43768 1 1 C 1S -0.01416 0.04351 0.03071 0.00155 0.00373 2 1PX 0.10586 0.49351 -0.12968 0.32891 0.00203 3 1PY 0.44872 -0.01584 0.39434 -0.10574 0.00326 4 1PZ 0.00941 -0.00647 -0.00405 -0.00073 0.43777 5 2 H 1S -0.28333 0.14803 -0.29335 0.20542 -0.00710 6 3 H 1S -0.08257 -0.33419 0.12387 -0.27373 0.00198 7 4 C 1S 0.01098 0.04644 -0.08319 -0.05124 -0.00093 8 1PX -0.28702 0.01656 -0.00454 -0.43043 0.00705 9 1PY -0.31989 -0.29610 -0.34860 0.14297 -0.02212 10 1PZ 0.00080 -0.01104 -0.02310 0.00836 0.55460 11 5 H 1S -0.12331 -0.17447 -0.31044 0.23460 -0.01359 12 6 C 1S 0.01098 -0.04644 0.08319 -0.05122 0.00122 13 1PX 0.28703 0.01656 -0.00456 0.43047 0.00453 14 1PY -0.31990 0.29609 0.34857 0.14314 0.02124 15 1PZ -0.00084 -0.01103 -0.02305 -0.00510 0.55465 16 7 H 1S -0.12333 0.17446 0.31041 0.23471 0.01221 17 8 C 1S -0.01416 -0.04350 -0.03070 0.00152 -0.00376 18 1PX -0.10586 0.49352 -0.12964 -0.32890 0.00396 19 1PY 0.44874 0.01585 -0.39431 -0.10579 -0.00260 20 1PZ -0.00945 -0.00649 -0.00398 0.00331 0.43777 21 9 H 1S -0.08257 0.33420 -0.12385 -0.27374 -0.00038 22 10 H 1S -0.28335 -0.14803 0.29332 0.20548 0.00588 11 12 13 14 15 O V V V V Eigenvalues -- -0.35211 0.01170 0.07379 0.16062 0.19032 1 1 C 1S -0.00036 0.00006 0.00263 -0.00557 -0.07961 2 1PX 0.00028 0.00209 0.00328 0.14203 -0.00702 3 1PY -0.01163 -0.01160 -0.00568 0.00231 -0.32726 4 1PZ 0.56491 0.55512 0.42509 0.00069 -0.00487 5 2 H 1S -0.00019 -0.00045 -0.00049 -0.09299 -0.25667 6 3 H 1S 0.00148 -0.00086 -0.00133 0.21991 0.07882 7 4 C 1S 0.00187 -0.00213 -0.00212 0.27098 -0.02625 8 1PX 0.00534 -0.00580 -0.00393 0.58804 -0.01020 9 1PY -0.00406 0.00650 0.00890 -0.01667 -0.39557 10 1PZ 0.42508 -0.43774 -0.56493 -0.00779 -0.00788 11 5 H 1S 0.00152 0.00318 -0.00153 0.05672 0.39637 12 6 C 1S 0.00189 0.00214 -0.00214 -0.27096 -0.02627 13 1PX -0.00533 -0.00579 0.00392 0.58805 0.01025 14 1PY -0.00401 -0.00648 0.00887 0.01672 -0.39554 15 1PZ -0.42507 -0.43773 0.56493 -0.00778 0.00785 16 7 H 1S 0.00155 -0.00320 -0.00151 -0.05677 0.39634 17 8 C 1S -0.00034 -0.00007 0.00265 0.00558 -0.07960 18 1PX -0.00030 0.00211 -0.00329 0.14204 0.00704 19 1PY -0.01169 0.01164 -0.00571 -0.00229 -0.32724 20 1PZ -0.56490 0.55512 -0.42509 0.00068 0.00491 21 9 H 1S 0.00147 0.00086 -0.00133 -0.21993 0.07878 22 10 H 1S -0.00017 0.00047 -0.00051 0.09300 -0.25664 16 17 18 19 20 V V V V V Eigenvalues -- 0.21363 0.21600 0.21625 0.22953 0.23275 1 1 C 1S -0.13583 -0.12512 0.16221 0.41938 0.18917 2 1PX -0.16821 -0.44522 0.14162 -0.04259 -0.38172 3 1PY 0.06137 -0.10541 0.43756 -0.18360 0.06088 4 1PZ 0.00357 0.00092 0.00778 -0.00450 0.00237 5 2 H 1S 0.24730 0.17892 0.22927 -0.39125 0.05377 6 3 H 1S -0.05959 -0.33158 -0.01039 -0.31630 -0.46289 7 4 C 1S 0.36020 0.26095 -0.28798 -0.00075 0.04747 8 1PX -0.01521 -0.16010 0.14758 0.02429 0.23521 9 1PY 0.21250 -0.17221 0.32395 0.15560 -0.13038 10 1PZ 0.00023 -0.00311 0.00303 0.00381 -0.00375 11 5 H 1S -0.45768 -0.09769 0.00281 -0.10271 0.15050 12 6 C 1S -0.36035 0.26106 0.28771 -0.00072 -0.04700 13 1PX -0.01529 0.16021 0.14741 -0.02446 0.23558 14 1PY -0.21244 -0.17263 -0.32379 0.15551 0.13059 15 1PZ 0.00019 0.00312 0.00301 -0.00381 -0.00374 16 7 H 1S 0.45777 -0.09746 -0.00269 -0.10261 -0.15106 17 8 C 1S 0.13590 -0.12518 -0.16207 0.41949 -0.18917 18 1PX -0.16844 0.44529 0.14118 0.04282 -0.38190 19 1PY -0.06132 -0.10589 -0.43746 -0.18354 -0.06145 20 1PZ 0.00360 -0.00092 0.00780 0.00452 0.00238 21 9 H 1S 0.05975 -0.33157 0.01071 -0.31657 0.46308 22 10 H 1S -0.24740 0.17853 -0.22947 -0.39120 -0.05425 21 22 V V Eigenvalues -- 0.23370 0.24557 1 1 C 1S 0.16579 0.36619 2 1PX -0.15692 0.08937 3 1PY 0.29176 -0.15997 4 1PZ 0.00523 -0.00394 5 2 H 1S 0.16518 -0.41518 6 3 H 1S -0.26324 -0.14976 7 4 C 1S -0.29934 0.01624 8 1PX 0.24377 -0.00528 9 1PY -0.08520 0.30163 10 1PZ -0.00147 0.00335 11 5 H 1S 0.33225 -0.21492 12 6 C 1S -0.29941 -0.01623 13 1PX -0.24341 -0.00528 14 1PY -0.08497 -0.30166 15 1PZ 0.00145 0.00334 16 7 H 1S 0.33199 0.21493 17 8 C 1S 0.16552 -0.36622 18 1PX 0.15635 0.08941 19 1PY 0.29168 0.15998 20 1PZ -0.00523 -0.00396 21 9 H 1S -0.26256 0.14974 22 10 H 1S 0.16510 0.41522 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11991 2 1PX -0.03589 1.10610 3 1PY -0.05232 -0.05131 1.07653 4 1PZ -0.00036 -0.00179 0.00122 1.02195 5 2 H 1S 0.55280 0.33417 -0.74029 -0.01589 0.84822 6 3 H 1S 0.55661 -0.80989 0.04295 0.00466 -0.00087 7 4 C 1S 0.32546 0.29712 0.41812 0.00799 0.00411 8 1PX -0.27345 -0.09752 -0.33426 0.00349 0.01005 9 1PY -0.42752 -0.34145 -0.38523 -0.01958 0.01621 10 1PZ -0.00376 0.00049 -0.02125 0.96627 -0.00017 11 5 H 1S -0.00949 -0.00347 -0.02633 -0.00184 0.08928 12 6 C 1S -0.00354 -0.02066 0.00654 0.00040 -0.02106 13 1PX 0.01224 0.03118 0.01324 0.00108 0.02882 14 1PY 0.01055 -0.00362 0.00829 0.00194 0.00061 15 1PZ -0.00022 -0.00089 -0.00129 0.00573 -0.00014 16 7 H 1S 0.03905 0.03141 0.04096 0.00374 0.00733 17 8 C 1S -0.02141 -0.01385 0.00997 -0.00112 0.00189 18 1PX 0.01385 0.00479 -0.00544 -0.00021 -0.01357 19 1PY 0.00997 0.00544 -0.02486 -0.00697 -0.00012 20 1PZ 0.00113 -0.00021 0.00696 -0.25496 -0.00058 21 9 H 1S 0.00761 0.00281 -0.00554 0.00015 -0.00272 22 10 H 1S 0.00189 0.01357 -0.00012 0.00058 0.03921 6 7 8 9 10 6 3 H 1S 0.85157 7 4 C 1S -0.01432 1.10596 8 1PX -0.00207 -0.01593 0.98209 9 1PY 0.01079 0.06352 -0.03411 1.04785 10 1PZ -0.00039 0.00211 -0.00007 0.00168 0.97812 11 5 H 1S -0.02178 0.56385 -0.33470 0.73197 0.01211 12 6 C 1S 0.05301 0.26027 0.47380 -0.02641 -0.00624 13 1PX -0.07987 -0.47381 -0.67510 0.02465 0.01006 14 1PY -0.00733 -0.02642 -0.02465 0.08133 0.00091 15 1PZ 0.00098 0.00624 0.01007 -0.00093 0.25506 16 7 H 1S -0.01325 -0.02294 -0.02523 0.00481 -0.00076 17 8 C 1S 0.00761 -0.00354 -0.01224 0.01055 0.00022 18 1PX -0.00281 0.02067 0.03118 0.00362 -0.00089 19 1PY -0.00554 0.00654 -0.01324 0.00829 0.00129 20 1PZ -0.00015 -0.00040 0.00108 -0.00194 0.00573 21 9 H 1S 0.00682 0.05301 0.07987 -0.00733 -0.00098 22 10 H 1S -0.00272 -0.02107 -0.02882 0.00061 0.00013 11 12 13 14 15 11 5 H 1S 0.86171 12 6 C 1S -0.02294 1.10595 13 1PX 0.02524 0.01594 0.98209 14 1PY 0.00481 0.06352 0.03411 1.04785 15 1PZ 0.00076 -0.00212 -0.00007 -0.00168 0.97812 16 7 H 1S -0.01158 0.56385 0.33468 0.73198 -0.01207 17 8 C 1S 0.03905 0.32547 0.27346 -0.42751 0.00373 18 1PX -0.03141 -0.29713 -0.09752 0.34145 0.00051 19 1PY 0.04096 0.41813 0.33426 -0.38522 0.02128 20 1PZ -0.00374 -0.00801 0.00348 0.01954 0.96627 21 9 H 1S -0.01325 -0.01432 0.00208 0.01079 0.00039 22 10 H 1S 0.00733 0.00411 -0.01005 0.01621 0.00018 16 17 18 19 20 16 7 H 1S 0.86171 17 8 C 1S -0.00950 1.11991 18 1PX 0.00347 0.03590 1.10610 19 1PY -0.02633 -0.05233 0.05131 1.07653 20 1PZ 0.00185 0.00036 -0.00179 -0.00122 1.02195 21 9 H 1S -0.02179 0.55660 0.80989 0.04296 -0.00467 22 10 H 1S 0.08928 0.55281 -0.33416 -0.74029 0.01595 21 22 21 9 H 1S 0.85156 22 10 H 1S -0.00087 0.84822 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11991 2 1PX 0.00000 1.10610 3 1PY 0.00000 0.00000 1.07653 4 1PZ 0.00000 0.00000 0.00000 1.02195 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84822 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85157 7 4 C 1S 0.00000 1.10596 8 1PX 0.00000 0.00000 0.98209 9 1PY 0.00000 0.00000 0.00000 1.04785 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97812 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86171 12 6 C 1S 0.00000 1.10595 13 1PX 0.00000 0.00000 0.98209 14 1PY 0.00000 0.00000 0.00000 1.04785 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97812 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86171 17 8 C 1S 0.00000 1.11991 18 1PX 0.00000 0.00000 1.10610 19 1PY 0.00000 0.00000 0.00000 1.07653 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02195 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 0.85156 22 10 H 1S 0.00000 0.84822 Gross orbital populations: 1 1 1 C 1S 1.11991 2 1PX 1.10610 3 1PY 1.07653 4 1PZ 1.02195 5 2 H 1S 0.84822 6 3 H 1S 0.85157 7 4 C 1S 1.10596 8 1PX 0.98209 9 1PY 1.04785 10 1PZ 0.97812 11 5 H 1S 0.86171 12 6 C 1S 1.10595 13 1PX 0.98209 14 1PY 1.04785 15 1PZ 0.97812 16 7 H 1S 0.86171 17 8 C 1S 1.11991 18 1PX 1.10610 19 1PY 1.07653 20 1PZ 1.02195 21 9 H 1S 0.85156 22 10 H 1S 0.84822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324489 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848217 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851566 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114018 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861714 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114015 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.861714 0.000000 0.000000 0.000000 8 C 0.000000 4.324487 0.000000 0.000000 9 H 0.000000 0.000000 0.851564 0.000000 10 H 0.000000 0.000000 0.000000 0.848216 Mulliken charges: 1 1 C -0.324489 2 H 0.151783 3 H 0.148434 4 C -0.114018 5 H 0.138286 6 C -0.114015 7 H 0.138286 8 C -0.324487 9 H 0.148436 10 H 0.151784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024272 4 C 0.024269 6 C 0.024272 8 C -0.024268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0619 Z= 0.0002 Tot= 0.0619 N-N= 7.083434908936D+01 E-N=-1.147733655203D+02 KE=-1.312008503527D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.037139 -1.016796 2 O -0.938714 -0.916374 3 O -0.810001 -0.796453 4 O -0.676182 -0.666116 5 O -0.621396 -0.585069 6 O -0.551754 -0.483993 7 O -0.519703 -0.487577 8 O -0.456622 -0.444091 9 O -0.439249 -0.425736 10 O -0.437678 -0.402826 11 O -0.352111 -0.335012 12 V 0.011699 -0.246488 13 V 0.073794 -0.205067 14 V 0.160620 -0.164496 15 V 0.190321 -0.193304 16 V 0.213630 -0.227913 17 V 0.216000 -0.163612 18 V 0.216246 -0.130317 19 V 0.229525 -0.220863 20 V 0.232752 -0.178905 21 V 0.233703 -0.180974 22 V 0.245572 -0.191152 Total kinetic energy from orbitals=-1.312008503527D+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 0.002986134 -0.000839851 -0.000218588 2 1 0.000471935 -0.000370817 -0.000262348 3 1 0.000015068 -0.000023158 -0.000336196 4 6 -0.002536989 0.001886253 0.001881461 5 1 0.000600031 -0.000655597 -0.000533650 6 6 0.002545319 0.001897915 -0.001889292 7 1 -0.000604020 -0.000658149 0.000541256 8 6 -0.002996541 -0.000837897 0.000211182 9 1 -0.000010712 -0.000024843 0.000336857 10 1 -0.000470226 -0.000373855 0.000269318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996541 RMS 0.001288881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003992352 RMS 0.001505942 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 --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34380 0.34380 0.35644 0.35857 0.35858 Eigenvalues --- 0.35979 0.35981 0.58701 0.58702 RFO step: Lambda=-3.32281833D-04 EMin= 1.15208205D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02910809 RMS(Int)= 0.00023953 Iteration 2 RMS(Cart)= 0.00028625 RMS(Int)= 0.00003327 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 0.00014 0.00000 0.00040 0.00040 2.04346 R2 2.04112 0.00008 0.00000 0.00022 0.00022 2.04134 R3 2.51983 0.00302 0.00000 0.00514 0.00514 2.52498 R4 2.06693 -0.00031 0.00000 -0.00089 -0.00089 2.06604 R5 2.77943 0.00139 0.00000 0.00390 0.00390 2.78333 R6 2.06693 -0.00031 0.00000 -0.00089 -0.00089 2.06604 R7 2.51982 0.00303 0.00000 0.00515 0.00515 2.52498 R8 2.04114 0.00008 0.00000 0.00021 0.00021 2.04135 R9 2.04305 0.00015 0.00000 0.00041 0.00041 2.04345 A1 1.97710 -0.00043 0.00000 -0.00268 -0.00270 1.97440 A2 2.15481 0.00083 0.00000 0.00518 0.00516 2.15997 A3 2.15125 -0.00039 0.00000 -0.00242 -0.00245 2.14880 A4 2.12012 -0.00293 0.00000 -0.01479 -0.01483 2.10528 A5 2.16682 0.00399 0.00000 0.01816 0.01812 2.18494 A6 1.99617 -0.00106 0.00000 -0.00317 -0.00321 1.99295 A7 1.99611 -0.00105 0.00000 -0.00312 -0.00317 1.99294 A8 2.16683 0.00399 0.00000 0.01816 0.01811 2.18494 A9 2.12017 -0.00293 0.00000 -0.01482 -0.01487 2.10530 A10 2.15123 -0.00039 0.00000 -0.00241 -0.00244 2.14879 A11 2.15481 0.00083 0.00000 0.00518 0.00516 2.15997 A12 1.97712 -0.00043 0.00000 -0.00268 -0.00271 1.97441 D1 3.13228 0.00035 0.00000 0.01427 0.01424 -3.13667 D2 0.00495 -0.00006 0.00000 -0.00465 -0.00461 0.00034 D3 -0.00166 -0.00007 0.00000 0.00012 0.00009 -0.00157 D4 -3.12898 -0.00049 0.00000 -0.01879 -0.01876 3.13545 D5 3.11194 -0.00006 0.00000 -0.00501 -0.00501 3.10693 D6 -0.04311 0.00032 0.00000 0.01276 0.01283 -0.03028 D7 -0.01629 -0.00043 0.00000 -0.02262 -0.02270 -0.03898 D8 3.11185 -0.00006 0.00000 -0.00485 -0.00485 3.10699 D9 -3.12898 -0.00049 0.00000 -0.01892 -0.01889 3.13532 D10 0.00481 -0.00006 0.00000 -0.00453 -0.00450 0.00032 D11 -0.00176 -0.00007 0.00000 0.00017 0.00013 -0.00163 D12 3.13203 0.00036 0.00000 0.01456 0.01453 -3.13663 Item Value Threshold Converged? Maximum Force 0.003992 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.084000 0.001800 NO RMS Displacement 0.029112 0.001200 NO Predicted change in Energy=-1.668659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479610 -0.558118 -0.283384 2 1 0 1.101850 -1.567160 -0.191451 3 1 0 2.536341 -0.519191 -0.504078 4 6 0 0.721727 0.533760 -0.146481 5 1 0 1.156879 1.530886 -0.254583 6 6 0 -0.721735 0.533762 0.146406 7 1 0 -1.156858 1.530897 0.254555 8 6 0 -1.479621 -0.558111 0.283324 9 1 0 -2.536331 -0.519170 0.504131 10 1 0 -1.101872 -1.567155 0.191383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081352 0.000000 3 H 1.080232 1.803812 0.000000 4 C 1.336161 2.135505 2.128241 0.000000 5 H 2.113982 3.099178 2.483542 1.093300 0.000000 6 C 2.494562 2.802407 3.485240 1.472876 2.164310 7 H 3.406512 3.859876 4.291632 2.164299 2.369092 8 C 3.013006 2.812043 4.092611 2.494563 3.406521 9 H 4.092613 3.849478 5.171894 3.485240 4.291640 10 H 2.812047 2.236728 3.849479 2.802410 3.859883 6 7 8 9 10 6 C 0.000000 7 H 1.093301 0.000000 8 C 1.336160 2.113991 0.000000 9 H 2.128237 2.483548 1.080235 0.000000 10 H 2.135504 3.099184 1.081349 1.803818 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 -1.506492 -0.511344 -0.005704 2 1 0 -1.118114 -1.520387 -0.023472 3 1 0 -2.585933 -0.472415 0.008204 4 6 0 -0.736419 0.580533 0.005300 5 1 0 -1.184225 1.577660 0.027928 6 6 0 0.736419 0.580531 -0.005284 7 1 0 1.184208 1.577666 -0.027967 8 6 0 1.506493 -0.511343 0.005710 9 1 0 2.585935 -0.472404 -0.008314 10 1 0 1.118121 -1.520386 0.023490 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6432337 5.8551470 4.5617286 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 70.6699158791 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469362038880E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 -0.001132440 0.000985542 -0.000209346 2 1 0.000142085 0.000320526 0.000175231 3 1 0.000000976 0.000120749 0.000234853 4 6 -0.002531567 -0.001641893 -0.000034503 5 1 0.000346161 0.000214241 0.000103639 6 6 0.002534292 -0.001639146 0.000034989 7 1 -0.000347901 0.000213070 -0.000104840 8 6 0.001131163 0.000987235 0.000216344 9 1 -0.000000358 0.000120005 -0.000238931 10 1 -0.000142410 0.000319669 -0.000177434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534292 RMS 0.000887275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003165047 RMS 0.000722827 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.39D-04 DEPred=-1.67D-04 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 5.0454D-01 1.6864D-01 Trust test= 8.31D-01 RLast= 5.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01149 0.02114 0.02222 0.02966 0.02969 Eigenvalues --- 0.02969 0.03151 0.14592 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.19436 0.22000 Eigenvalues --- 0.34380 0.34403 0.35853 0.35857 0.35979 Eigenvalues --- 0.35980 0.40210 0.58701 0.67166 RFO step: Lambda=-3.79892954D-05 EMin= 1.14863212D-02 Quartic linear search produced a step of -0.13604. Iteration 1 RMS(Cart)= 0.00426315 RMS(Int)= 0.00001921 Iteration 2 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04346 -0.00033 -0.00005 -0.00070 -0.00076 2.04270 R2 2.04134 -0.00004 -0.00003 -0.00005 -0.00008 2.04127 R3 2.52498 -0.00175 -0.00070 -0.00129 -0.00199 2.52299 R4 2.06604 0.00032 0.00012 0.00059 0.00071 2.06675 R5 2.78333 -0.00317 -0.00053 -0.00670 -0.00723 2.77610 R6 2.06604 0.00032 0.00012 0.00059 0.00071 2.06675 R7 2.52498 -0.00175 -0.00070 -0.00128 -0.00198 2.52299 R8 2.04135 -0.00004 -0.00003 -0.00005 -0.00008 2.04127 R9 2.04345 -0.00033 -0.00006 -0.00070 -0.00076 2.04270 A1 1.97440 0.00009 0.00037 -0.00016 0.00020 1.97460 A2 2.15997 0.00006 -0.00070 0.00160 0.00089 2.16086 A3 2.14880 -0.00015 0.00033 -0.00140 -0.00108 2.14773 A4 2.10528 -0.00021 0.00202 -0.00482 -0.00280 2.10249 A5 2.18494 -0.00001 -0.00246 0.00448 0.00202 2.18696 A6 1.99295 0.00021 0.00044 0.00034 0.00078 1.99374 A7 1.99294 0.00022 0.00043 0.00037 0.00080 1.99373 A8 2.18494 -0.00001 -0.00246 0.00448 0.00202 2.18696 A9 2.10530 -0.00021 0.00202 -0.00483 -0.00281 2.10249 A10 2.14879 -0.00015 0.00033 -0.00139 -0.00107 2.14772 A11 2.15997 0.00006 -0.00070 0.00160 0.00089 2.16086 A12 1.97441 0.00009 0.00037 -0.00017 0.00019 1.97460 D1 -3.13667 -0.00027 -0.00194 -0.00579 -0.00772 3.13879 D2 0.00034 -0.00007 0.00063 -0.00203 -0.00141 -0.00107 D3 -0.00157 0.00010 -0.00001 0.00167 0.00167 0.00010 D4 3.13545 0.00030 0.00255 0.00544 0.00799 -3.13975 D5 3.10693 -0.00002 0.00068 -0.00267 -0.00199 3.10494 D6 -0.03028 -0.00021 -0.00175 -0.00626 -0.00802 -0.03830 D7 -0.03898 0.00017 0.00309 0.00087 0.00397 -0.03501 D8 3.10699 -0.00002 0.00066 -0.00272 -0.00206 3.10494 D9 3.13532 0.00030 0.00257 0.00555 0.00811 -3.13975 D10 0.00032 -0.00007 0.00061 -0.00201 -0.00140 -0.00109 D11 -0.00163 0.00010 -0.00002 0.00173 0.00172 0.00010 D12 -3.13663 -0.00028 -0.00198 -0.00582 -0.00779 3.13876 Item Value Threshold Converged? Maximum Force 0.003165 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.008421 0.001800 NO RMS Displacement 0.004269 0.001200 NO Predicted change in Energy=-2.228334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479029 -0.557689 -0.285031 2 1 0 1.105742 -1.567392 -0.186995 3 1 0 2.536131 -0.515300 -0.503096 4 6 0 0.719263 0.531700 -0.148982 5 1 0 1.155289 1.528853 -0.257116 6 6 0 -0.719259 0.531704 0.148950 7 1 0 -1.155277 1.528863 0.257078 8 6 0 -1.479033 -0.557679 0.285001 9 1 0 -2.536135 -0.515277 0.503066 10 1 0 -1.105759 -1.567384 0.186947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080950 0.000000 3 H 1.080191 1.803560 0.000000 4 C 1.335111 2.134712 2.126643 0.000000 5 H 2.111693 3.097435 2.479071 1.093676 0.000000 6 C 2.491504 2.801731 3.481228 1.469051 2.161742 7 H 3.403990 3.859560 4.287535 2.161740 2.367089 8 C 3.012485 2.814847 4.091996 2.491504 3.403991 9 H 4.091997 3.853102 5.171096 3.481227 4.287535 10 H 2.814849 2.242893 3.853102 2.801732 3.859561 6 7 8 9 10 6 C 0.000000 7 H 1.093676 0.000000 8 C 1.335111 2.111694 0.000000 9 H 2.126642 2.479069 1.080192 0.000000 10 H 2.134712 3.097436 1.080949 1.803561 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 -1.506233 -0.510370 -0.005326 2 1 0 -1.121055 -1.520073 -0.029597 3 1 0 -2.585543 -0.467977 0.004956 4 6 0 -0.734487 0.579016 0.007577 5 1 0 -1.183174 1.576171 0.029667 6 6 0 0.734486 0.579016 -0.007578 7 1 0 1.183172 1.576172 -0.029660 8 6 0 1.506233 -0.510370 0.005323 9 1 0 2.585544 -0.467973 -0.004959 10 1 0 1.121057 -1.520074 0.029611 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7145286 5.8606731 4.5686749 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 70.7006844193 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469133880488E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009650 -0.000231236 0.000189481 2 1 0.000020140 0.000090631 -0.000060176 3 1 0.000072453 0.000006345 -0.000075303 4 6 -0.000672622 -0.000227717 0.000149177 5 1 0.000279220 0.000361867 -0.000120410 6 6 0.000672871 -0.000227416 -0.000149482 7 1 -0.000279217 0.000361538 0.000120966 8 6 0.000008752 -0.000230388 -0.000190752 9 1 -0.000072048 0.000006013 0.000075480 10 1 -0.000019899 0.000090362 0.000061018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672871 RMS 0.000239825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453155 RMS 0.000148133 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.28D-05 DEPred=-2.23D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.2874D-02 Trust test= 1.02D+00 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01125 0.02112 0.02221 0.02968 0.02969 Eigenvalues --- 0.02969 0.03440 0.13281 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16040 0.20424 0.22000 Eigenvalues --- 0.33568 0.34380 0.35811 0.35857 0.35919 Eigenvalues --- 0.35980 0.38240 0.58701 0.69035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.44120890D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01652 -0.01652 Iteration 1 RMS(Cart)= 0.00166834 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04270 -0.00010 -0.00001 -0.00033 -0.00034 2.04236 R2 2.04127 0.00009 0.00000 0.00024 0.00024 2.04151 R3 2.52299 0.00015 -0.00003 0.00018 0.00015 2.52314 R4 2.06675 0.00045 0.00001 0.00139 0.00140 2.06815 R5 2.77610 -0.00032 -0.00012 -0.00140 -0.00152 2.77458 R6 2.06675 0.00045 0.00001 0.00139 0.00140 2.06815 R7 2.52299 0.00015 -0.00003 0.00018 0.00015 2.52314 R8 2.04127 0.00009 0.00000 0.00024 0.00024 2.04151 R9 2.04270 -0.00010 -0.00001 -0.00033 -0.00034 2.04236 A1 1.97460 0.00000 0.00000 0.00001 0.00001 1.97461 A2 2.16086 0.00000 0.00001 0.00013 0.00014 2.16100 A3 2.14773 0.00000 -0.00002 -0.00013 -0.00015 2.14758 A4 2.10249 -0.00007 -0.00005 -0.00093 -0.00098 2.10151 A5 2.18696 -0.00012 0.00003 -0.00017 -0.00014 2.18682 A6 1.99374 0.00019 0.00001 0.00110 0.00111 1.99485 A7 1.99373 0.00019 0.00001 0.00110 0.00112 1.99485 A8 2.18696 -0.00012 0.00003 -0.00017 -0.00014 2.18682 A9 2.10249 -0.00007 -0.00005 -0.00093 -0.00098 2.10151 A10 2.14772 0.00000 -0.00002 -0.00013 -0.00015 2.14757 A11 2.16086 0.00000 0.00001 0.00012 0.00014 2.16100 A12 1.97460 0.00000 0.00000 0.00001 0.00001 1.97461 D1 3.13879 0.00005 -0.00013 0.00160 0.00147 3.14026 D2 -0.00107 0.00004 -0.00002 0.00094 0.00092 -0.00015 D3 0.00010 -0.00004 0.00003 -0.00117 -0.00114 -0.00104 D4 -3.13975 -0.00006 0.00013 -0.00182 -0.00169 -3.14145 D5 3.10494 -0.00004 -0.00003 -0.00343 -0.00347 3.10148 D6 -0.03830 -0.00002 -0.00013 -0.00281 -0.00294 -0.04124 D7 -0.03501 -0.00005 0.00007 -0.00405 -0.00398 -0.03899 D8 3.10494 -0.00004 -0.00003 -0.00343 -0.00346 3.10148 D9 -3.13975 -0.00006 0.00013 -0.00183 -0.00170 -3.14145 D10 -0.00109 0.00004 -0.00002 0.00096 0.00094 -0.00015 D11 0.00010 -0.00004 0.00003 -0.00117 -0.00114 -0.00104 D12 3.13876 0.00006 -0.00013 0.00163 0.00150 3.14026 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.004556 0.001800 NO RMS Displacement 0.001669 0.001200 NO Predicted change in Energy=-1.768369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478795 -0.557807 -0.283684 2 1 0 1.105727 -1.567328 -0.184939 3 1 0 2.535651 -0.515429 -0.503568 4 6 0 0.718836 0.531721 -0.149060 5 1 0 1.155821 1.529012 -0.259520 6 6 0 -0.718832 0.531727 0.149024 7 1 0 -1.155809 1.529021 0.259489 8 6 0 -1.478801 -0.557794 0.283646 9 1 0 -2.535655 -0.515406 0.503534 10 1 0 -1.105741 -1.567319 0.184900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080770 0.000000 3 H 1.080319 1.803524 0.000000 4 C 1.335190 2.134708 2.126738 0.000000 5 H 2.111802 3.097643 2.478554 1.094416 0.000000 6 C 2.490760 2.801174 3.480527 1.468245 2.162362 7 H 3.404559 3.859979 4.288229 2.162363 2.369177 8 C 3.011517 2.813985 4.091127 2.490760 3.404559 9 H 4.091127 3.852298 5.170338 3.480527 4.288227 10 H 2.813986 2.242180 3.852298 2.801175 3.859979 6 7 8 9 10 6 C 0.000000 7 H 1.094416 0.000000 8 C 1.335190 2.111802 0.000000 9 H 2.126737 2.478552 1.080319 0.000000 10 H 2.134708 3.097643 1.080770 1.803525 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 -1.505746 -0.510455 -0.006088 2 1 0 -1.120655 -1.519978 -0.031229 3 1 0 -2.585161 -0.468072 0.006397 4 6 0 -0.734079 0.579070 0.007987 5 1 0 -1.184147 1.576363 0.032329 6 6 0 0.734079 0.579069 -0.007986 7 1 0 1.184148 1.576362 -0.032331 8 6 0 1.505746 -0.510455 0.006088 9 1 0 2.585161 -0.468071 -0.006400 10 1 0 1.120655 -1.519978 0.031229 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7100250 5.8640568 4.5705876 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 70.7033408673 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469112871982E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054054 -0.000125499 -0.000010998 2 1 0.000006238 0.000015760 0.000016314 3 1 0.000028478 0.000002109 0.000012233 4 6 -0.000032043 0.000028266 -0.000039242 5 1 0.000075355 0.000079428 -0.000043476 6 6 0.000031905 0.000028071 0.000039309 7 1 -0.000075229 0.000079466 0.000043376 8 6 -0.000054029 -0.000125313 0.000011306 9 1 -0.000028488 0.000002025 -0.000012384 10 1 -0.000006241 0.000015687 -0.000016437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125499 RMS 0.000050012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142562 RMS 0.000054910 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.10D-06 DEPred=-1.77D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-03 DXNew= 5.0454D-01 2.5829D-02 Trust test= 1.19D+00 RLast= 8.61D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00808 0.02111 0.02222 0.02968 0.02969 Eigenvalues --- 0.02969 0.03933 0.12823 0.15955 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.20476 0.22000 Eigenvalues --- 0.31530 0.34380 0.35794 0.35857 0.35961 Eigenvalues --- 0.35980 0.41256 0.58701 0.71373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.33207410D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22706 -0.21007 -0.01699 Iteration 1 RMS(Cart)= 0.00283762 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04236 -0.00002 -0.00009 -0.00009 -0.00018 2.04218 R2 2.04151 0.00003 0.00005 0.00010 0.00015 2.04166 R3 2.52314 0.00014 0.00000 0.00027 0.00027 2.52341 R4 2.06815 0.00011 0.00033 0.00048 0.00081 2.06895 R5 2.77458 0.00014 -0.00047 0.00022 -0.00025 2.77433 R6 2.06815 0.00011 0.00033 0.00048 0.00081 2.06895 R7 2.52314 0.00014 0.00000 0.00027 0.00027 2.52341 R8 2.04151 0.00003 0.00005 0.00010 0.00015 2.04166 R9 2.04236 -0.00002 -0.00009 -0.00009 -0.00018 2.04218 A1 1.97461 0.00000 0.00001 0.00001 0.00002 1.97463 A2 2.16100 0.00000 0.00005 0.00003 0.00008 2.16108 A3 2.14758 0.00000 -0.00005 -0.00004 -0.00010 2.14748 A4 2.10151 -0.00003 -0.00027 -0.00048 -0.00074 2.10077 A5 2.18682 -0.00002 0.00000 0.00001 0.00001 2.18683 A6 1.99485 0.00006 0.00027 0.00047 0.00073 1.99558 A7 1.99485 0.00006 0.00027 0.00047 0.00073 1.99558 A8 2.18682 -0.00002 0.00000 0.00001 0.00001 2.18683 A9 2.10151 -0.00003 -0.00027 -0.00047 -0.00074 2.10077 A10 2.14757 0.00000 -0.00005 -0.00004 -0.00009 2.14748 A11 2.16100 0.00000 0.00005 0.00003 0.00008 2.16108 A12 1.97461 0.00000 0.00001 0.00001 0.00002 1.97463 D1 3.14026 -0.00002 0.00020 -0.00101 -0.00081 3.13945 D2 -0.00015 -0.00001 0.00019 -0.00023 -0.00005 -0.00020 D3 -0.00104 0.00001 -0.00023 0.00022 -0.00001 -0.00105 D4 -3.14145 0.00002 -0.00025 0.00099 0.00075 -3.14070 D5 3.10148 -0.00004 -0.00082 -0.00418 -0.00500 3.09647 D6 -0.04124 -0.00005 -0.00080 -0.00493 -0.00573 -0.04697 D7 -0.03899 -0.00002 -0.00084 -0.00345 -0.00428 -0.04328 D8 3.10148 -0.00004 -0.00082 -0.00419 -0.00501 3.09647 D9 -3.14145 0.00002 -0.00025 0.00100 0.00076 -3.14069 D10 -0.00015 -0.00001 0.00019 -0.00023 -0.00004 -0.00019 D11 -0.00104 0.00001 -0.00023 0.00022 -0.00001 -0.00105 D12 3.14026 -0.00002 0.00021 -0.00102 -0.00081 3.13945 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.007972 0.001800 NO RMS Displacement 0.002838 0.001200 NO Predicted change in Energy=-5.984600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479026 -0.557875 -0.282880 2 1 0 1.106828 -1.567276 -0.180721 3 1 0 2.535734 -0.515368 -0.503846 4 6 0 0.718545 0.531691 -0.150138 5 1 0 1.155813 1.528997 -0.263542 6 6 0 -0.718540 0.531698 0.150105 7 1 0 -1.155801 1.529006 0.263511 8 6 0 -1.479032 -0.557862 0.282843 9 1 0 -2.535740 -0.515347 0.503803 10 1 0 -1.106842 -1.567266 0.180685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080674 0.000000 3 H 1.080400 1.803522 0.000000 4 C 1.335330 2.134797 2.126880 0.000000 5 H 2.111842 3.097767 2.478176 1.094844 0.000000 6 C 2.490772 2.801268 3.480560 1.468114 2.163079 7 H 3.405280 3.860543 4.289024 2.163080 2.370937 8 C 3.011669 2.814334 4.091336 2.490772 3.405279 9 H 4.091336 3.852717 5.170610 3.480560 4.289024 10 H 2.814334 2.242977 3.852717 2.801268 3.860542 6 7 8 9 10 6 C 0.000000 7 H 1.094843 0.000000 8 C 1.335330 2.111841 0.000000 9 H 2.126880 2.478175 1.080400 0.000000 10 H 2.134798 3.097767 1.080675 1.803522 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 -1.505819 -0.510490 -0.006798 2 1 0 -1.120927 -1.519892 -0.035488 3 1 0 -2.585296 -0.467979 0.006866 4 6 0 -0.734000 0.579072 0.009162 5 1 0 -1.184909 1.576380 0.036376 6 6 0 0.734000 0.579073 -0.009162 7 1 0 1.184911 1.576379 -0.036376 8 6 0 1.505819 -0.510491 0.006798 9 1 0 2.585296 -0.467980 -0.006860 10 1 0 1.120927 -1.519893 0.035484 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7081363 5.8633352 4.5702098 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 70.7002565223 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469104522013E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-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 0.000006149 0.000038549 0.000042660 2 1 -0.000014740 -0.000016783 0.000002603 3 1 -0.000020890 0.000002379 -0.000000942 4 6 0.000208511 0.000064061 -0.000034768 5 1 -0.000083500 -0.000088116 -0.000031458 6 6 -0.000208822 0.000063712 0.000034832 7 1 0.000083653 -0.000087961 0.000031395 8 6 -0.000005871 0.000038439 -0.000042778 9 1 0.000020790 0.000002448 0.000001117 10 1 0.000014720 -0.000016727 -0.000002662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208822 RMS 0.000067748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110357 RMS 0.000039659 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.35D-07 DEPred=-5.98D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.04D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00250 0.02110 0.02275 0.02967 0.02969 Eigenvalues --- 0.02969 0.04351 0.15434 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16529 0.20097 0.22000 Eigenvalues --- 0.34380 0.35788 0.35857 0.35928 0.35980 Eigenvalues --- 0.39550 0.49636 0.58701 0.75701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.52936651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42748 -0.14162 -0.28246 -0.00340 Iteration 1 RMS(Cart)= 0.00552651 RMS(Int)= 0.00001366 Iteration 2 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04218 0.00002 -0.00018 -0.00005 -0.00023 2.04195 R2 2.04166 -0.00002 0.00013 0.00002 0.00015 2.04181 R3 2.52341 -0.00004 0.00015 0.00002 0.00017 2.52358 R4 2.06895 -0.00011 0.00075 0.00010 0.00084 2.06980 R5 2.77433 0.00010 -0.00057 0.00003 -0.00054 2.77380 R6 2.06895 -0.00011 0.00075 0.00010 0.00084 2.06980 R7 2.52341 -0.00004 0.00015 0.00002 0.00017 2.52358 R8 2.04166 -0.00002 0.00013 0.00002 0.00015 2.04181 R9 2.04218 0.00002 -0.00018 -0.00005 -0.00022 2.04195 A1 1.97463 0.00001 0.00001 0.00007 0.00008 1.97471 A2 2.16108 -0.00001 0.00008 0.00000 0.00007 2.16115 A3 2.14748 0.00000 -0.00009 -0.00007 -0.00015 2.14733 A4 2.10077 0.00004 -0.00061 -0.00018 -0.00079 2.09998 A5 2.18683 -0.00001 -0.00003 -0.00004 -0.00007 2.18677 A6 1.99558 -0.00003 0.00063 0.00022 0.00085 1.99644 A7 1.99558 -0.00003 0.00064 0.00022 0.00085 1.99644 A8 2.18683 -0.00001 -0.00003 -0.00004 -0.00007 2.18677 A9 2.10077 0.00004 -0.00061 -0.00018 -0.00079 2.09998 A10 2.14748 0.00000 -0.00009 -0.00007 -0.00015 2.14733 A11 2.16108 -0.00001 0.00008 0.00000 0.00007 2.16115 A12 1.97463 0.00001 0.00001 0.00007 0.00008 1.97471 D1 3.13945 0.00000 0.00005 -0.00038 -0.00033 3.13912 D2 -0.00020 0.00000 0.00024 -0.00019 0.00005 -0.00014 D3 -0.00105 0.00000 -0.00033 0.00001 -0.00032 -0.00137 D4 -3.14070 -0.00001 -0.00014 0.00020 0.00006 -3.14064 D5 3.09647 -0.00004 -0.00314 -0.00716 -0.01029 3.08618 D6 -0.04697 -0.00004 -0.00332 -0.00734 -0.01065 -0.05762 D7 -0.04328 -0.00005 -0.00296 -0.00698 -0.00994 -0.05321 D8 3.09647 -0.00004 -0.00314 -0.00716 -0.01030 3.08617 D9 -3.14069 -0.00001 -0.00013 0.00020 0.00007 -3.14063 D10 -0.00019 0.00000 0.00025 -0.00019 0.00006 -0.00013 D11 -0.00105 0.00000 -0.00032 0.00001 -0.00031 -0.00136 D12 3.13945 0.00000 0.00006 -0.00038 -0.00032 3.13913 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.015477 0.001800 NO RMS Displacement 0.005527 0.001200 NO Predicted change in Energy=-8.199704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479370 -0.557915 -0.280808 2 1 0 1.108574 -1.567065 -0.172530 3 1 0 2.535570 -0.515310 -0.504563 4 6 0 0.718034 0.531626 -0.151878 5 1 0 1.155009 1.528833 -0.271420 6 6 0 -0.718029 0.531633 0.151846 7 1 0 -1.154996 1.528843 0.271391 8 6 0 -1.479376 -0.557901 0.280771 9 1 0 -2.535577 -0.515289 0.504514 10 1 0 -1.108586 -1.567055 0.172499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080555 0.000000 3 H 1.080481 1.803539 0.000000 4 C 1.335422 2.134819 2.126945 0.000000 5 H 2.111827 3.097825 2.477665 1.095290 0.000000 6 C 2.490555 2.801113 3.480354 1.467831 2.163755 7 H 3.405784 3.860759 4.289631 2.163756 2.372924 8 C 3.011569 2.814494 4.091253 2.490555 3.405783 9 H 4.091252 3.852850 5.170567 3.480355 4.289631 10 H 2.814492 2.243845 3.852850 2.801111 3.860758 6 7 8 9 10 6 C 0.000000 7 H 1.095289 0.000000 8 C 1.335422 2.111826 0.000000 9 H 2.126946 2.477665 1.080480 0.000000 10 H 2.134819 3.097825 1.080556 1.803538 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 -1.505761 -0.510495 -0.008371 2 1 0 -1.121081 -1.519647 -0.043470 3 1 0 -2.585270 -0.467885 0.008504 4 6 0 -0.733830 0.579042 0.011224 5 1 0 -1.185620 1.576251 0.044677 6 6 0 0.733830 0.579042 -0.011225 7 1 0 1.185621 1.576250 -0.044677 8 6 0 1.505761 -0.510495 0.008372 9 1 0 2.585269 -0.467888 -0.008492 10 1 0 1.121080 -1.519647 0.043461 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7072670 5.8634808 4.5706070 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 70.6992165884 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469092682873E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-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 0.000004020 0.000156935 0.000032836 2 1 -0.000029890 -0.000064272 0.000013929 3 1 -0.000059823 -0.000004696 0.000012752 4 6 0.000506984 0.000166013 -0.000100894 5 1 -0.000244276 -0.000253872 -0.000000185 6 6 -0.000507374 0.000165590 0.000101053 7 1 0.000244388 -0.000253603 -0.000000001 8 6 -0.000003392 0.000156392 -0.000032895 9 1 0.000059572 -0.000004442 -0.000012436 10 1 0.000029792 -0.000064046 -0.000014160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507374 RMS 0.000173893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328574 RMS 0.000105319 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.18D-06 DEPred=-8.20D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2159D-02 Trust test= 1.44D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00053 0.02109 0.02271 0.02968 0.02969 Eigenvalues --- 0.02969 0.04373 0.15528 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.17360 0.20445 0.22000 Eigenvalues --- 0.34380 0.35795 0.35857 0.35943 0.35980 Eigenvalues --- 0.40005 0.58701 0.64060 1.27117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.04836352D-07. DidBck=T Rises=F RFO-DIIS coefs: -5.34908 9.76346 -1.84650 -1.58351 0.01563 Iteration 1 RMS(Cart)= 0.02113409 RMS(Int)= 0.00019822 Iteration 2 RMS(Cart)= 0.00030913 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04195 0.00007 0.00030 -0.00014 0.00016 2.04211 R2 2.04181 -0.00006 -0.00007 -0.00003 -0.00010 2.04171 R3 2.52358 -0.00013 0.00007 -0.00023 -0.00017 2.52342 R4 2.06980 -0.00033 -0.00041 -0.00005 -0.00046 2.06934 R5 2.77380 0.00018 0.00029 0.00031 0.00059 2.77439 R6 2.06980 -0.00033 -0.00041 -0.00005 -0.00046 2.06934 R7 2.52358 -0.00013 0.00007 -0.00023 -0.00017 2.52342 R8 2.04181 -0.00006 -0.00007 -0.00003 -0.00010 2.04171 R9 2.04195 0.00007 0.00029 -0.00014 0.00016 2.04211 A1 1.97471 0.00000 -0.00045 0.00032 -0.00013 1.97458 A2 2.16115 -0.00001 0.00002 -0.00009 -0.00007 2.16108 A3 2.14733 0.00001 0.00043 -0.00023 0.00020 2.14753 A4 2.09998 0.00011 0.00097 -0.00054 0.00044 2.10042 A5 2.18677 0.00002 0.00020 -0.00013 0.00007 2.18684 A6 1.99644 -0.00013 -0.00117 0.00067 -0.00050 1.99593 A7 1.99644 -0.00013 -0.00117 0.00067 -0.00050 1.99593 A8 2.18677 0.00002 0.00020 -0.00013 0.00007 2.18684 A9 2.09998 0.00011 0.00097 -0.00053 0.00044 2.10042 A10 2.14733 0.00001 0.00043 -0.00023 0.00020 2.14753 A11 2.16115 -0.00001 0.00002 -0.00009 -0.00007 2.16108 A12 1.97471 0.00000 -0.00044 0.00032 -0.00013 1.97458 D1 3.13912 0.00000 0.00174 0.00010 0.00184 3.14096 D2 -0.00014 -0.00001 0.00097 -0.00096 0.00002 -0.00013 D3 -0.00137 0.00000 0.00014 0.00086 0.00100 -0.00037 D4 -3.14064 0.00000 -0.00062 -0.00020 -0.00082 -3.14146 D5 3.08618 -0.00005 0.04287 -0.00365 0.03922 3.12540 D6 -0.05762 -0.00005 0.04360 -0.00265 0.04095 -0.01667 D7 -0.05321 -0.00006 0.04214 -0.00464 0.03750 -0.01572 D8 3.08617 -0.00005 0.04287 -0.00365 0.03922 3.12540 D9 -3.14063 0.00000 -0.00063 -0.00019 -0.00082 -3.14145 D10 -0.00013 -0.00001 0.00098 -0.00096 0.00001 -0.00012 D11 -0.00136 0.00000 0.00014 0.00086 0.00100 -0.00036 D12 3.13913 0.00000 0.00174 0.00009 0.00183 3.14096 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.059529 0.001800 NO RMS Displacement 0.021133 0.001200 NO Predicted change in Energy=-2.113596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477774 -0.557973 -0.288470 2 1 0 1.101838 -1.567589 -0.204032 3 1 0 2.536056 -0.515518 -0.501914 4 6 0 0.719616 0.531856 -0.144993 5 1 0 1.160822 1.529393 -0.241875 6 6 0 -0.719611 0.531863 0.144961 7 1 0 -1.160810 1.529402 0.241844 8 6 0 -1.477779 -0.557960 0.288434 9 1 0 -2.536062 -0.515497 0.501867 10 1 0 -1.101851 -1.567579 0.203998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080639 0.000000 3 H 1.080426 1.803487 0.000000 4 C 1.335334 2.134772 2.126931 0.000000 5 H 2.111807 3.097775 2.478013 1.095047 0.000000 6 C 2.490804 2.801280 3.480635 1.468145 2.163501 7 H 3.405949 3.861313 4.289719 2.163503 2.371489 8 C 3.011330 2.813592 4.091127 2.490804 3.405949 9 H 4.091127 3.852209 5.170489 3.480635 4.289718 10 H 2.813591 2.241146 3.852209 2.801280 3.861312 6 7 8 9 10 6 C 0.000000 7 H 1.095047 0.000000 8 C 1.335334 2.111805 0.000000 9 H 2.126932 2.478012 1.080426 0.000000 10 H 2.134772 3.097774 1.080640 1.803487 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 -1.505663 -0.510611 -0.002447 2 1 0 -1.120502 -1.520228 -0.012677 3 1 0 -2.585243 -0.468151 0.002545 4 6 0 -0.734065 0.579215 0.003236 5 1 0 -1.185671 1.576754 0.013066 6 6 0 0.734065 0.579215 -0.003237 7 1 0 1.185673 1.576753 -0.013066 8 6 0 1.505663 -0.510611 0.002447 9 1 0 2.585243 -0.468152 -0.002534 10 1 0 1.120501 -1.520228 0.012672 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044546 5.8643670 4.5700513 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 70.6998330378 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469140000890E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 0.000014138 0.000042633 0.000006135 2 1 -0.000018973 -0.000035847 0.000007324 3 1 -0.000033375 0.000007068 0.000010078 4 6 0.000212842 0.000153273 -0.000059871 5 1 -0.000153117 -0.000167039 0.000020038 6 6 -0.000213315 0.000152737 0.000059993 7 1 0.000153276 -0.000166822 -0.000020119 8 6 -0.000013713 0.000042630 -0.000006405 9 1 0.000033288 0.000007165 -0.000009793 10 1 0.000018949 -0.000035798 -0.000007380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213315 RMS 0.000092791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215630 RMS 0.000061604 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 4.73D-06 DEPred=-2.11D-05 R=-2.24D-01 Trust test=-2.24D-01 RLast= 7.86D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 1 1 1 0 Eigenvalues --- -0.00144 0.00650 0.02110 0.02324 0.02968 Eigenvalues --- 0.02969 0.02969 0.05949 0.15419 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.18149 0.22000 Eigenvalues --- 0.24850 0.34380 0.35783 0.35857 0.35948 Eigenvalues --- 0.35980 0.38298 0.58701 0.62956 Use linear search instead of GDIIS. RFO step: Lambda=-1.44222659D-03 EMin=-1.43672210D-03 I= 1 Eig= -1.44D-03 Dot1= 3.33D-05 I= 1 Stepn= 3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.33D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= -4.38D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09550028 RMS(Int)= 0.00420974 Iteration 2 RMS(Cart)= 0.00556354 RMS(Int)= 0.00005722 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00005694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04211 0.00004 0.00000 0.00595 0.00595 2.04807 R2 2.04171 -0.00003 0.00000 -0.00579 -0.00579 2.03592 R3 2.52342 -0.00004 0.00000 -0.01186 -0.01186 2.51156 R4 2.06934 -0.00022 0.00000 -0.03016 -0.03016 2.03918 R5 2.77439 0.00002 0.00000 -0.00612 -0.00612 2.76827 R6 2.06934 -0.00022 0.00000 -0.03015 -0.03015 2.03919 R7 2.52342 -0.00004 0.00000 -0.01186 -0.01186 2.51156 R8 2.04171 -0.00003 0.00000 -0.00577 -0.00577 2.03594 R9 2.04211 0.00004 0.00000 0.00593 0.00593 2.04804 A1 1.97458 0.00001 0.00000 -0.00094 -0.00102 1.97356 A2 2.16108 0.00000 0.00000 -0.00055 -0.00063 2.16044 A3 2.14753 -0.00001 0.00000 0.00149 0.00141 2.14894 A4 2.10042 0.00007 0.00000 0.02497 0.02496 2.12538 A5 2.18684 0.00001 0.00000 0.00460 0.00459 2.19143 A6 1.99593 -0.00008 0.00000 -0.02957 -0.02958 1.96635 A7 1.99593 -0.00008 0.00000 -0.02955 -0.02956 1.96637 A8 2.18684 0.00001 0.00000 0.00460 0.00459 2.19143 A9 2.10042 0.00007 0.00000 0.02495 0.02494 2.12536 A10 2.14753 -0.00001 0.00000 0.00143 0.00134 2.14887 A11 2.16108 0.00000 0.00000 -0.00052 -0.00061 2.16047 A12 1.97458 0.00001 0.00000 -0.00090 -0.00099 1.97359 D1 3.14096 0.00000 0.00000 0.01301 0.01307 -3.12915 D2 -0.00013 0.00000 0.00000 0.00391 0.00385 0.00372 D3 -0.00037 0.00000 0.00000 -0.01292 -0.01286 -0.01323 D4 -3.14146 0.00000 0.00000 -0.02202 -0.02208 3.11965 D5 3.12540 -0.00002 0.00000 -0.18274 -0.18274 2.94266 D6 -0.01667 -0.00002 0.00000 -0.17394 -0.17407 -0.19074 D7 -0.01572 -0.00001 0.00000 -0.19138 -0.19125 -0.20697 D8 3.12540 -0.00002 0.00000 -0.18258 -0.18258 2.94282 D9 -3.14145 0.00000 0.00000 -0.02239 -0.02245 3.11928 D10 -0.00012 0.00000 0.00000 0.00381 0.00375 0.00362 D11 -0.00036 0.00000 0.00000 -0.01312 -0.01306 -0.01342 D12 3.14096 0.00000 0.00000 0.01308 0.01314 -3.12908 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.257530 0.001800 NO RMS Displacement 0.096042 0.001200 NO Predicted change in Energy=-1.343393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488584 -0.551313 -0.246681 2 1 0 1.138040 -1.561135 -0.067852 3 1 0 2.530303 -0.507771 -0.518040 4 6 0 0.712742 0.524978 -0.168821 5 1 0 1.093665 1.515418 -0.364654 6 6 0 -0.712755 0.524981 0.168678 7 1 0 -1.093672 1.515407 0.364628 8 6 0 -1.488590 -0.551312 0.246581 9 1 0 -2.530234 -0.507724 0.518262 10 1 0 -1.138091 -1.561130 0.067719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083790 0.000000 3 H 1.077363 1.802953 0.000000 4 C 1.329058 2.131418 2.119446 0.000000 5 H 2.107429 3.091156 2.486112 1.079085 0.000000 6 C 2.485321 2.798797 3.472115 1.464905 2.128042 7 H 3.363492 3.825270 4.243294 2.128063 2.305710 8 C 3.017759 2.831571 4.091215 2.485322 3.363484 9 H 4.091201 3.861273 5.165554 3.472096 4.243264 10 H 2.831606 2.280164 3.861319 2.798818 3.825288 6 7 8 9 10 6 C 0.000000 7 H 1.079092 0.000000 8 C 1.329058 2.107421 0.000000 9 H 2.119415 2.486036 1.077372 0.000000 10 H 2.131423 3.091150 1.083778 1.802974 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 -1.508555 -0.503878 -0.031383 2 1 0 -1.131102 -1.513702 -0.142673 3 1 0 -2.582414 -0.460332 0.043730 4 6 0 -0.731627 0.572412 0.034787 5 1 0 -1.142070 1.562854 0.157203 6 6 0 0.731627 0.572409 -0.034745 7 1 0 1.142091 1.562834 -0.157292 8 6 0 1.508551 -0.503885 0.031397 9 1 0 2.582394 -0.460301 -0.044046 10 1 0 1.131128 -1.513701 0.142744 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0047232 5.8586756 4.5931592 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 70.8434206564 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000198 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474708536423E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 0.002837214 -0.007641376 -0.001743322 2 1 0.000576349 0.001115624 0.000554553 3 1 0.002044292 -0.000067229 0.000492720 4 6 -0.003996517 -0.000315909 -0.000890805 5 1 0.005904061 0.006911473 -0.001763294 6 6 0.003997439 -0.000318218 0.000891127 7 1 -0.005900695 0.006909681 0.001760191 8 6 -0.002841011 -0.007635229 0.001762167 9 1 -0.002044577 -0.000071186 -0.000503591 10 1 -0.000576557 0.001112366 -0.000559746 ------------------------------------------------------------------- Cartesian Forces: Max 0.007641376 RMS 0.003448293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008747878 RMS 0.003573099 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 ITU= 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94629. Iteration 1 RMS(Cart)= 0.07155082 RMS(Int)= 0.00245500 Iteration 2 RMS(Cart)= 0.00297366 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04807 -0.00113 -0.00579 0.00000 -0.00579 2.04228 R2 2.03592 0.00185 0.00558 0.00000 0.00558 2.04150 R3 2.51156 0.00857 0.01138 0.00000 0.01138 2.52294 R4 2.03918 0.00875 0.02898 0.00000 0.02898 2.06815 R5 2.76827 0.00794 0.00523 0.00000 0.00523 2.77350 R6 2.03919 0.00874 0.02897 0.00000 0.02897 2.06815 R7 2.51156 0.00857 0.01138 0.00000 0.01138 2.52294 R8 2.03594 0.00185 0.00556 0.00000 0.00556 2.04150 R9 2.04804 -0.00113 -0.00576 0.00000 -0.00576 2.04228 A1 1.97356 -0.00018 0.00109 0.00000 0.00110 1.97465 A2 2.16044 -0.00011 0.00067 0.00000 0.00067 2.16112 A3 2.14894 0.00032 -0.00152 0.00000 -0.00152 2.14742 A4 2.12538 -0.00241 -0.02404 0.00000 -0.02404 2.10135 A5 2.19143 -0.00131 -0.00441 0.00000 -0.00441 2.18702 A6 1.96635 0.00373 0.02847 0.00000 0.02847 1.99482 A7 1.96637 0.00372 0.02845 0.00000 0.02845 1.99482 A8 2.19143 -0.00131 -0.00441 0.00000 -0.00441 2.18702 A9 2.12536 -0.00241 -0.02402 0.00000 -0.02402 2.10134 A10 2.14887 0.00033 -0.00145 0.00000 -0.00145 2.14742 A11 2.16047 -0.00011 0.00064 0.00000 0.00064 2.16112 A12 1.97359 -0.00019 0.00105 0.00000 0.00106 1.97465 D1 -3.12915 -0.00096 -0.01411 0.00000 -0.01411 3.13992 D2 0.00372 -0.00036 -0.00366 0.00000 -0.00365 0.00007 D3 -0.01323 0.00053 0.01122 0.00000 0.01121 -0.00201 D4 3.11965 0.00113 0.02167 0.00000 0.02168 3.14132 D5 2.94266 -0.00015 0.13581 0.00000 0.13581 3.07847 D6 -0.19074 -0.00069 0.12597 0.00000 0.12598 -0.06476 D7 -0.20697 0.00038 0.14550 0.00000 0.14549 -0.06148 D8 2.94282 -0.00016 0.13566 0.00000 0.13566 3.07847 D9 3.11928 0.00114 0.02203 0.00000 0.02203 3.14131 D10 0.00362 -0.00036 -0.00355 0.00000 -0.00355 0.00007 D11 -0.01342 0.00053 0.01141 0.00000 0.01141 -0.00201 D12 -3.12908 -0.00097 -0.01417 0.00000 -0.01418 3.13993 Item Value Threshold Converged? Maximum Force 0.008748 0.000450 NO RMS Force 0.003573 0.000300 NO Maximum Displacement 0.187411 0.001800 NO RMS Displacement 0.071571 0.001200 NO Predicted change in Energy=-5.072567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479792 -0.557639 -0.279025 2 1 0 1.110011 -1.566931 -0.166929 3 1 0 2.535254 -0.514905 -0.505415 4 6 0 0.717751 0.531310 -0.152838 5 1 0 1.151779 1.528335 -0.276588 6 6 0 -0.717746 0.531316 0.152800 7 1 0 -1.151767 1.528343 0.276559 8 6 0 -1.479798 -0.557626 0.278984 9 1 0 -2.535258 -0.514883 0.505380 10 1 0 -1.110025 -1.566922 0.166892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080729 0.000000 3 H 1.080314 1.803510 0.000000 4 C 1.335081 2.134639 2.126545 0.000000 5 H 2.111608 3.097490 2.478143 1.094419 0.000000 6 C 2.490276 2.800994 3.479919 1.467674 2.161838 7 H 3.403689 3.859151 4.287245 2.161841 2.369028 8 C 3.011735 2.815075 4.091179 2.490275 3.403688 9 H 4.091179 3.853153 5.170280 3.479918 4.287242 10 H 2.815075 2.244994 3.853154 2.800994 3.859151 6 7 8 9 10 6 C 0.000000 7 H 1.094419 0.000000 8 C 1.335081 2.111606 0.000000 9 H 2.126544 2.478140 1.080313 0.000000 10 H 2.134639 3.097489 1.080729 1.803510 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 -1.505837 -0.510206 -0.009645 2 1 0 -1.121435 -1.519500 -0.048827 3 1 0 -2.585119 -0.467467 0.010359 4 6 0 -0.733731 0.578740 0.012491 5 1 0 -1.183422 1.575767 0.050805 6 6 0 0.733731 0.578740 -0.012490 7 1 0 1.183426 1.575765 -0.050810 8 6 0 1.505837 -0.510206 0.009646 9 1 0 2.585119 -0.467467 -0.010364 10 1 0 1.121434 -1.519500 0.048823 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7214896 5.8638182 4.5717944 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 70.7071715281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469074739781E-01 A.U. after 7 cycles NFock= 6 Conv=0.79D-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 0.000153770 -0.000252850 -0.000085738 2 1 0.000003744 -0.000003119 0.000048064 3 1 0.000051187 -0.000011513 0.000041643 4 6 0.000256486 0.000155221 -0.000139819 5 1 0.000097717 0.000112455 -0.000058527 6 6 -0.000256807 0.000154762 0.000140057 7 1 -0.000097438 0.000112624 0.000058147 8 6 -0.000153427 -0.000252960 0.000086667 9 1 -0.000051400 -0.000011528 -0.000041942 10 1 -0.000003833 -0.000003092 -0.000048553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256807 RMS 0.000125676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591042 RMS 0.000142760 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 Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 9 ITU= 0 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00097 0.02111 0.02264 0.02961 0.02969 Eigenvalues --- 0.02969 0.03618 0.08105 0.15810 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.18970 0.22000 Eigenvalues --- 0.27550 0.34380 0.35760 0.35857 0.35917 Eigenvalues --- 0.35980 0.37969 0.58701 0.64686 RFO step: Lambda=-9.80932202D-04 EMin=-9.65092268D-04 I= 1 Eig= -9.65D-04 Dot1= -4.67D-05 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.67D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= -6.55D-06. Quartic linear search produced a step of -0.00078. Iteration 1 RMS(Cart)= 0.10112346 RMS(Int)= 0.00454757 Iteration 2 RMS(Cart)= 0.00706603 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00001 0.00000 0.00041 0.00041 2.04269 R2 2.04150 0.00004 0.00000 -0.00016 -0.00016 2.04133 R3 2.52294 0.00034 0.00000 0.00040 0.00040 2.52333 R4 2.06815 0.00015 0.00000 -0.00147 -0.00147 2.06669 R5 2.77350 0.00059 0.00000 0.00355 0.00355 2.77705 R6 2.06815 0.00015 0.00000 -0.00147 -0.00146 2.06669 R7 2.52294 0.00034 0.00000 0.00040 0.00040 2.52333 R8 2.04150 0.00004 0.00000 -0.00016 -0.00016 2.04134 R9 2.04228 0.00001 0.00000 0.00041 0.00041 2.04269 A1 1.97465 -0.00001 0.00000 0.00035 0.00035 1.97500 A2 2.16112 -0.00002 0.00000 -0.00065 -0.00065 2.16046 A3 2.14742 0.00002 0.00000 0.00030 0.00029 2.14771 A4 2.10135 -0.00003 0.00000 0.00239 0.00238 2.10373 A5 2.18702 -0.00004 0.00000 -0.00151 -0.00152 2.18549 A6 1.99482 0.00008 0.00000 -0.00089 -0.00090 1.99392 A7 1.99482 0.00007 0.00000 -0.00090 -0.00091 1.99392 A8 2.18702 -0.00004 0.00000 -0.00151 -0.00152 2.18550 A9 2.10134 -0.00003 0.00000 0.00240 0.00239 2.10374 A10 2.14742 0.00002 0.00000 0.00029 0.00029 2.14771 A11 2.16112 -0.00002 0.00000 -0.00065 -0.00065 2.16046 A12 1.97465 -0.00001 0.00000 0.00035 0.00035 1.97500 D1 3.13992 -0.00005 0.00000 -0.00977 -0.00978 3.13014 D2 0.00007 -0.00003 0.00000 -0.00188 -0.00187 -0.00181 D3 -0.00201 0.00003 0.00000 -0.00309 -0.00309 -0.00510 D4 3.14132 0.00006 0.00000 0.00481 0.00481 -3.13705 D5 3.07847 -0.00006 0.00001 -0.18722 -0.18721 2.89125 D6 -0.06476 -0.00008 0.00001 -0.19470 -0.19469 -0.25945 D7 -0.06148 -0.00003 0.00001 -0.17975 -0.17975 -0.24123 D8 3.07847 -0.00006 0.00001 -0.18723 -0.18722 2.89125 D9 3.14131 0.00006 0.00000 0.00480 0.00481 -3.13707 D10 0.00007 -0.00003 0.00000 -0.00191 -0.00191 -0.00183 D11 -0.00201 0.00003 0.00000 -0.00311 -0.00311 -0.00512 D12 3.13993 -0.00005 0.00000 -0.00982 -0.00982 3.13011 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.281430 0.001800 NO RMS Displacement 0.101219 0.001200 NO Predicted change in Energy=-1.145390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491672 -0.554734 -0.243758 2 1 0 1.150349 -1.555226 -0.018020 3 1 0 2.535783 -0.513746 -0.517698 4 6 0 0.710929 0.526965 -0.185696 5 1 0 1.115104 1.516913 -0.415268 6 6 0 -0.710927 0.526970 0.185661 7 1 0 -1.115090 1.516924 0.415228 8 6 0 -1.491676 -0.554724 0.243726 9 1 0 -2.535785 -0.513727 0.517680 10 1 0 -1.150368 -1.555216 0.017966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080946 0.000000 3 H 1.080227 1.803826 0.000000 4 C 1.335291 2.134649 2.126828 0.000000 5 H 2.112567 3.097917 2.480402 1.093644 0.000000 6 C 2.491170 2.800245 3.481225 1.469552 2.162289 7 H 3.394295 3.841617 4.280519 2.162285 2.379808 8 C 3.022914 2.837219 4.099009 2.491170 3.394297 9 H 4.099009 3.867722 5.176177 3.481225 4.280523 10 H 2.837223 2.300998 3.867726 2.800247 3.841618 6 7 8 9 10 6 C 0.000000 7 H 1.093644 0.000000 8 C 1.335291 2.112571 0.000000 9 H 2.126826 2.480406 1.080228 0.000000 10 H 2.134649 3.097919 1.080946 1.803827 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 -1.511001 -0.506822 -0.037107 2 1 0 -1.133740 -1.507315 -0.195636 3 1 0 -2.587802 -0.465830 0.038458 4 6 0 -0.733030 0.574875 0.050622 5 1 0 -1.172763 1.564824 0.201262 6 6 0 0.733030 0.574875 -0.050621 7 1 0 1.172757 1.564828 -0.201256 8 6 0 1.511001 -0.506822 0.037105 9 1 0 2.587803 -0.465828 -0.038475 10 1 0 1.133744 -1.507313 0.195654 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8038434 5.8217563 4.5698520 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 70.6765453480 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468070388745E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412415 0.000172433 0.000348108 2 1 -0.000003285 0.000123415 -0.000053023 3 1 0.000035942 -0.000003672 -0.000034920 4 6 -0.000571873 -0.000625710 0.000181077 5 1 0.000144802 0.000333312 -0.000332373 6 6 0.000572786 -0.000624691 -0.000181645 7 1 -0.000145148 0.000332681 0.000333026 8 6 0.000411153 0.000172953 -0.000348716 9 1 -0.000035510 -0.000003885 0.000034646 10 1 0.000003548 0.000123164 0.000053819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625710 RMS 0.000298359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808155 RMS 0.000259025 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 1 2 3 4 5 7 8 6 9 10 ITU= 0 0 0 -1 1 0 1 1 1 0 Eigenvalues --- -0.00086 0.02113 0.02116 0.02966 0.02969 Eigenvalues --- 0.02969 0.03528 0.06052 0.15651 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.18861 0.22000 Eigenvalues --- 0.22252 0.34380 0.35760 0.35857 0.35933 Eigenvalues --- 0.35980 0.37507 0.58158 0.58701 Use linear search instead of GDIIS. RFO step: Lambda=-1.04464258D-03 EMin=-8.64749798D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10745109 RMS(Int)= 0.01814192 Iteration 2 RMS(Cart)= 0.02872764 RMS(Int)= 0.00032972 Iteration 3 RMS(Cart)= 0.00047817 RMS(Int)= 0.00001024 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04269 -0.00012 0.00000 -0.00311 -0.00311 2.03958 R2 2.04133 0.00004 0.00000 0.00101 0.00101 2.04235 R3 2.52333 -0.00047 0.00000 -0.00438 -0.00438 2.51895 R4 2.06669 0.00042 0.00000 0.00887 0.00887 2.07555 R5 2.77705 -0.00081 0.00000 -0.01777 -0.01777 2.75928 R6 2.06669 0.00042 0.00000 0.00886 0.00886 2.07555 R7 2.52333 -0.00047 0.00000 -0.00438 -0.00438 2.51895 R8 2.04134 0.00004 0.00000 0.00100 0.00100 2.04234 R9 2.04269 -0.00012 0.00000 -0.00310 -0.00310 2.03959 A1 1.97500 0.00002 0.00000 0.00120 0.00120 1.97620 A2 2.16046 -0.00005 0.00000 0.00013 0.00013 2.16060 A3 2.14771 0.00003 0.00000 -0.00134 -0.00134 2.14637 A4 2.10373 0.00016 0.00000 -0.00469 -0.00470 2.09903 A5 2.18549 -0.00042 0.00000 -0.00434 -0.00435 2.18114 A6 1.99392 0.00027 0.00000 0.00897 0.00896 2.00289 A7 1.99392 0.00027 0.00000 0.00901 0.00900 2.00292 A8 2.18550 -0.00042 0.00000 -0.00435 -0.00436 2.18114 A9 2.10374 0.00016 0.00000 -0.00472 -0.00473 2.09901 A10 2.14771 0.00003 0.00000 -0.00132 -0.00132 2.14639 A11 2.16046 -0.00005 0.00000 0.00013 0.00013 2.16059 A12 1.97500 0.00002 0.00000 0.00118 0.00118 1.97618 D1 3.13014 0.00004 0.00000 -0.00810 -0.00808 3.12206 D2 -0.00181 0.00002 0.00000 0.00002 0.00001 -0.00180 D3 -0.00510 -0.00001 0.00000 -0.00641 -0.00640 -0.01150 D4 -3.13705 -0.00003 0.00000 0.00170 0.00169 -3.13536 D5 2.89125 -0.00020 0.00000 -0.24843 -0.24843 2.64282 D6 -0.25945 -0.00017 0.00000 -0.25622 -0.25625 -0.51570 D7 -0.24123 -0.00022 0.00000 -0.24070 -0.24067 -0.48190 D8 2.89125 -0.00020 0.00000 -0.24849 -0.24849 2.64276 D9 -3.13707 -0.00003 0.00000 0.00186 0.00185 -3.13522 D10 -0.00183 0.00002 0.00000 0.00013 0.00011 -0.00172 D11 -0.00512 -0.00001 0.00000 -0.00632 -0.00630 -0.01142 D12 3.13011 0.00004 0.00000 -0.00805 -0.00804 3.12207 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.356568 0.001800 NO RMS Displacement 0.133477 0.001200 NO Predicted change in Energy=-3.287253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507211 -0.545247 -0.195297 2 1 0 1.214782 -1.517585 0.170668 3 1 0 2.533507 -0.507487 -0.531959 4 6 0 0.694576 0.510954 -0.224912 5 1 0 1.058836 1.479524 -0.593051 6 6 0 -0.694557 0.510962 0.224917 7 1 0 -1.058843 1.479529 0.593030 8 6 0 -1.507210 -0.545226 0.195273 9 1 0 -2.533542 -0.507448 0.531807 10 1 0 -1.214769 -1.517579 -0.170656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079299 0.000000 3 H 1.080764 1.803612 0.000000 4 C 1.332971 2.131213 2.124422 0.000000 5 H 2.111622 3.096813 2.475198 1.098335 0.000000 6 C 2.477890 2.786310 3.468501 1.460150 2.163694 7 H 3.362411 3.785559 4.256620 2.163711 2.427211 8 C 3.039619 2.890559 4.105812 2.477890 3.362390 9 H 4.105824 3.898812 5.177507 3.468502 4.256588 10 H 2.890538 2.453410 3.898769 2.786304 3.785541 6 7 8 9 10 6 C 0.000000 7 H 1.098332 0.000000 8 C 1.332973 2.111606 0.000000 9 H 2.124430 2.475189 1.080758 0.000000 10 H 2.131215 3.096803 1.079304 1.803602 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 -1.518121 -0.495154 -0.071673 2 1 0 -1.166132 -1.467493 -0.380781 3 1 0 -2.587513 -0.457386 0.080063 4 6 0 -0.723220 0.561039 0.099799 5 1 0 -1.146311 1.529611 0.398468 6 6 0 0.723221 0.561036 -0.099816 7 1 0 1.146349 1.529602 -0.398441 8 6 0 1.518116 -0.495160 0.071672 9 1 0 2.587522 -0.457390 -0.079931 10 1 0 1.166105 -1.467512 0.380728 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1534766 5.7600942 4.6086632 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 70.7124836482 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000906 0.000002 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466696731135E-01 A.U. after 12 cycles NFock= 11 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 0.002004887 -0.001610800 -0.000094790 2 1 -0.000267346 -0.000753070 0.000208502 3 1 0.000001447 -0.000203812 0.000129188 4 6 0.005259419 0.003594935 -0.002290359 5 1 -0.001209924 -0.001027141 0.000237913 6 6 -0.005264227 0.003592413 0.002290820 7 1 0.001212011 -0.001024873 -0.000237559 8 6 -0.002001128 -0.001612667 0.000088704 9 1 -0.000002460 -0.000203150 -0.000124664 10 1 0.000267321 -0.000751835 -0.000207754 ------------------------------------------------------------------- Cartesian Forces: Max 0.005264227 RMS 0.001928391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006064420 RMS 0.001393604 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.37D-04 DEPred=-3.29D-04 R= 4.18D-01 Trust test= 4.18D-01 RLast= 4.98D-01 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.02107 0.02121 0.02969 0.02969 Eigenvalues --- 0.02973 0.03600 0.13196 0.15685 0.15999 Eigenvalues --- 0.16000 0.16000 0.16066 0.19065 0.22000 Eigenvalues --- 0.32594 0.34380 0.35762 0.35857 0.35942 Eigenvalues --- 0.35980 0.41408 0.58701 0.73844 RFO step: Lambda=-3.24008663D-04 EMin= 2.13441476D-04 Quartic linear search produced a step of -0.00512. Iteration 1 RMS(Cart)= 0.10774026 RMS(Int)= 0.03253375 Iteration 2 RMS(Cart)= 0.05197750 RMS(Int)= 0.00104095 Iteration 3 RMS(Cart)= 0.00145650 RMS(Int)= 0.00000707 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03958 0.00082 0.00002 0.00149 0.00151 2.04109 R2 2.04235 -0.00005 -0.00001 -0.00033 -0.00033 2.04201 R3 2.51895 0.00310 0.00002 0.00075 0.00077 2.51972 R4 2.07555 -0.00139 -0.00005 -0.00298 -0.00302 2.07253 R5 2.75928 0.00606 0.00009 0.01021 0.01030 2.76958 R6 2.07555 -0.00139 -0.00005 -0.00297 -0.00302 2.07253 R7 2.51895 0.00310 0.00002 0.00075 0.00077 2.51973 R8 2.04234 -0.00004 -0.00001 -0.00032 -0.00033 2.04201 R9 2.03959 0.00082 0.00002 0.00148 0.00150 2.04109 A1 1.97620 -0.00014 -0.00001 0.00058 0.00057 1.97677 A2 2.16060 -0.00018 0.00000 -0.00333 -0.00333 2.15727 A3 2.14637 0.00032 0.00001 0.00271 0.00272 2.14908 A4 2.09903 0.00087 0.00002 0.01198 0.01200 2.11103 A5 2.18114 -0.00025 0.00002 -0.01050 -0.01048 2.17066 A6 2.00289 -0.00061 -0.00005 -0.00154 -0.00159 2.00129 A7 2.00292 -0.00061 -0.00005 -0.00156 -0.00161 2.00130 A8 2.18114 -0.00025 0.00002 -0.01050 -0.01048 2.17066 A9 2.09901 0.00087 0.00002 0.01200 0.01202 2.11102 A10 2.14639 0.00032 0.00001 0.00270 0.00270 2.14909 A11 2.16059 -0.00018 0.00000 -0.00332 -0.00333 2.15726 A12 1.97618 -0.00014 -0.00001 0.00059 0.00058 1.97676 D1 3.12206 0.00012 0.00004 -0.00683 -0.00680 3.11526 D2 -0.00180 0.00002 0.00000 -0.00187 -0.00186 -0.00366 D3 -0.01150 0.00011 0.00003 -0.00138 -0.00135 -0.01286 D4 -3.13536 0.00001 -0.00001 0.00358 0.00358 -3.13178 D5 2.64282 -0.00019 0.00127 -0.29211 -0.29084 2.35199 D6 -0.51570 -0.00008 0.00131 -0.29663 -0.29530 -0.81099 D7 -0.48190 -0.00029 0.00123 -0.28752 -0.28631 -0.76821 D8 2.64276 -0.00019 0.00127 -0.29204 -0.29077 2.35199 D9 -3.13522 0.00000 -0.00001 0.00345 0.00345 -3.13177 D10 -0.00172 0.00002 0.00000 -0.00191 -0.00190 -0.00362 D11 -0.01142 0.00010 0.00003 -0.00144 -0.00142 -0.01284 D12 3.12207 0.00012 0.00004 -0.00680 -0.00677 3.11530 Item Value Threshold Converged? Maximum Force 0.006064 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.387609 0.001800 NO RMS Displacement 0.157069 0.001200 NO Predicted change in Energy=-2.164756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541010 -0.526543 -0.143455 2 1 0 1.310944 -1.445295 0.375747 3 1 0 2.545008 -0.501645 -0.542250 4 6 0 0.681300 0.484803 -0.269885 5 1 0 0.969293 1.408848 -0.785668 6 6 0 -0.681295 0.484810 0.269851 7 1 0 -0.969282 1.408850 0.785644 8 6 0 -1.541018 -0.526523 0.143413 9 1 0 -2.545018 -0.501619 0.542195 10 1 0 -1.310950 -1.445288 -0.375770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080096 0.000000 3 H 1.080587 1.804469 0.000000 4 C 1.333381 2.130392 2.126186 0.000000 5 H 2.117790 3.100281 2.488395 1.096737 0.000000 6 C 2.476348 2.775885 3.470105 1.465599 2.166196 7 H 3.303110 3.676084 4.214679 2.166201 2.495414 8 C 3.095350 3.005297 4.143231 2.476347 3.303107 9 H 4.143232 3.973245 5.204266 3.470106 4.214675 10 H 3.005286 2.727473 3.973234 2.775882 3.676087 6 7 8 9 10 6 C 0.000000 7 H 1.096735 0.000000 8 C 1.333381 2.117785 0.000000 9 H 2.126189 2.488394 1.080585 0.000000 10 H 2.130392 3.100278 1.080097 1.804465 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 -1.544147 -0.473971 -0.104447 2 1 0 -1.234140 -1.392724 -0.580258 3 1 0 -2.598937 -0.449068 0.128932 4 6 0 -0.715645 0.537368 0.157628 5 1 0 -1.082289 1.461415 0.620814 6 6 0 0.715646 0.537369 -0.157629 7 1 0 1.082296 1.461408 -0.620822 8 6 0 1.544147 -0.473970 0.104450 9 1 0 2.598938 -0.449072 -0.128915 10 1 0 1.234131 -1.392734 0.580237 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7126693 5.5591273 4.6153775 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 70.5997915943 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003079 -0.000001 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465038334325E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489655 0.000048129 0.000112104 2 1 -0.000380774 -0.000518408 -0.000139088 3 1 -0.000097839 -0.000069575 0.000129283 4 6 0.003658561 0.001384369 -0.001340280 5 1 -0.000990224 -0.000844334 0.000231387 6 6 -0.003659597 0.001383290 0.001340987 7 1 0.000990537 -0.000843162 -0.000231996 8 6 -0.000487851 0.000046239 -0.000111787 9 1 0.000097170 -0.000068971 -0.000128823 10 1 0.000380363 -0.000517577 0.000138213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659597 RMS 0.001142061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002861768 RMS 0.000666980 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.66D-04 DEPred=-2.16D-04 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 2.5227D-01 1.7470D+00 Trust test= 7.66D-01 RLast= 5.82D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 0 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.02112 0.02114 0.02969 0.02970 Eigenvalues --- 0.02993 0.03650 0.08498 0.15687 0.15998 Eigenvalues --- 0.16000 0.16000 0.16067 0.18622 0.22001 Eigenvalues --- 0.27844 0.34380 0.35763 0.35857 0.35936 Eigenvalues --- 0.35980 0.38276 0.58701 0.64618 RFO step: Lambda=-1.69953828D-04 EMin= 7.62684449D-04 Quartic linear search produced a step of -0.03405. Iteration 1 RMS(Cart)= 0.04177927 RMS(Int)= 0.00074448 Iteration 2 RMS(Cart)= 0.00091023 RMS(Int)= 0.00002786 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04109 0.00046 -0.00005 0.00356 0.00351 2.04460 R2 2.04201 -0.00014 0.00001 -0.00126 -0.00125 2.04076 R3 2.51972 0.00043 -0.00003 0.00219 0.00216 2.52188 R4 2.07253 -0.00108 0.00010 -0.00947 -0.00937 2.06316 R5 2.76958 0.00286 -0.00035 0.02079 0.02044 2.79002 R6 2.07253 -0.00108 0.00010 -0.00947 -0.00936 2.06317 R7 2.51973 0.00043 -0.00003 0.00218 0.00216 2.52188 R8 2.04201 -0.00014 0.00001 -0.00125 -0.00124 2.04077 R9 2.04109 0.00045 -0.00005 0.00355 0.00350 2.04459 A1 1.97677 0.00003 -0.00002 -0.00014 -0.00017 1.97660 A2 2.15727 -0.00025 0.00011 -0.00333 -0.00322 2.15404 A3 2.14908 0.00022 -0.00009 0.00354 0.00344 2.15253 A4 2.11103 0.00087 -0.00041 0.01399 0.01356 2.12459 A5 2.17066 -0.00044 0.00036 -0.00510 -0.00476 2.16590 A6 2.00129 -0.00042 0.00005 -0.00867 -0.00864 1.99266 A7 2.00130 -0.00042 0.00005 -0.00871 -0.00867 1.99263 A8 2.17066 -0.00044 0.00036 -0.00509 -0.00475 2.16590 A9 2.11102 0.00087 -0.00041 0.01402 0.01359 2.12461 A10 2.14909 0.00022 -0.00009 0.00351 0.00342 2.15251 A11 2.15726 -0.00025 0.00011 -0.00332 -0.00321 2.15405 A12 1.97676 0.00003 -0.00002 -0.00013 -0.00015 1.97661 D1 3.11526 0.00051 0.00023 0.01788 0.01815 3.13341 D2 -0.00366 0.00026 0.00006 0.00540 0.00542 0.00177 D3 -0.01286 0.00017 0.00005 0.01139 0.01148 -0.00138 D4 -3.13178 -0.00008 -0.00012 -0.00109 -0.00125 -3.13303 D5 2.35199 0.00006 0.00990 0.05539 0.06529 2.41728 D6 -0.81099 0.00031 0.01006 0.06745 0.07743 -0.73357 D7 -0.76821 -0.00019 0.00975 0.04334 0.05317 -0.71504 D8 2.35199 0.00006 0.00990 0.05540 0.06530 2.41730 D9 -3.13177 -0.00008 -0.00012 -0.00119 -0.00134 -3.13311 D10 -0.00362 0.00026 0.00006 0.00527 0.00530 0.00168 D11 -0.01284 0.00017 0.00005 0.01131 0.01140 -0.00144 D12 3.11530 0.00051 0.00023 0.01777 0.01804 3.13334 Item Value Threshold Converged? Maximum Force 0.002862 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.096573 0.001800 NO RMS Displacement 0.041721 0.001200 NO Predicted change in Energy=-8.691789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530355 -0.531712 -0.155790 2 1 0 1.269825 -1.465487 0.324643 3 1 0 2.540894 -0.515476 -0.536298 4 6 0 0.690361 0.499886 -0.261466 5 1 0 0.984976 1.432964 -0.745768 6 6 0 -0.690365 0.499889 0.261416 7 1 0 -0.984950 1.432979 0.745716 8 6 0 -1.530361 -0.531708 0.155757 9 1 0 -2.540878 -0.515473 0.536339 10 1 0 -1.269866 -1.465462 -0.324728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081955 0.000000 3 H 1.079925 1.805368 0.000000 4 C 1.334524 2.131196 2.128607 0.000000 5 H 2.122607 3.102891 2.502234 1.091778 0.000000 6 C 2.483920 2.776517 3.479705 1.476418 2.166060 7 H 3.316547 3.696271 4.227483 2.166043 2.470857 8 C 3.076531 2.956604 4.129688 2.483922 3.316565 9 H 4.129679 3.933039 5.193742 3.479705 4.227511 10 H 2.956631 2.621395 3.933081 2.776523 3.696276 6 7 8 9 10 6 C 0.000000 7 H 1.091780 0.000000 8 C 1.334522 2.122621 0.000000 9 H 2.128601 2.502242 1.079931 0.000000 10 H 2.131194 3.102899 1.081951 1.805377 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 -1.535116 -0.482451 -0.098363 2 1 0 -1.199029 -1.416227 -0.529332 3 1 0 -2.594519 -0.466215 0.110542 4 6 0 -0.723991 0.549148 0.144192 5 1 0 -1.094335 1.482226 0.573364 6 6 0 0.723990 0.549149 -0.144184 7 1 0 1.094304 1.482238 -0.573365 8 6 0 1.535119 -0.482447 0.098359 9 1 0 2.594512 -0.466213 -0.110623 10 1 0 1.199058 -1.416200 0.529390 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3231329 5.6152396 4.6051182 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 70.5859794522 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001418 -0.000002 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464885979538E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001290184 0.001000201 0.000091941 2 1 0.000105197 0.000404710 -0.000163360 3 1 -0.000006436 0.000155589 0.000030814 4 6 -0.003125885 -0.001993419 0.001362715 5 1 0.000487262 0.000432672 -0.000265170 6 6 0.003129610 -0.001991074 -0.001364013 7 1 -0.000488784 0.000430519 0.000266207 8 6 0.001285884 0.001003085 -0.000090137 9 1 0.000007871 0.000154886 -0.000033388 10 1 -0.000104536 0.000402831 0.000164390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129610 RMS 0.001125532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003956127 RMS 0.000873049 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.52D-05 DEPred=-8.69D-05 R= 1.75D-01 Trust test= 1.75D-01 RLast= 1.40D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 0 0 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00063 0.02124 0.02171 0.02949 0.02969 Eigenvalues --- 0.02969 0.03665 0.10985 0.15682 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.18723 0.22000 Eigenvalues --- 0.30850 0.34380 0.35763 0.35857 0.35945 Eigenvalues --- 0.35980 0.41100 0.58701 0.73422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.78125176D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55092 0.44908 Iteration 1 RMS(Cart)= 0.02579225 RMS(Int)= 0.00027080 Iteration 2 RMS(Cart)= 0.00039394 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04460 -0.00045 -0.00158 0.00009 -0.00149 2.04311 R2 2.04076 -0.00001 0.00056 -0.00020 0.00036 2.04112 R3 2.52188 -0.00196 -0.00097 -0.00118 -0.00215 2.51974 R4 2.06316 0.00062 0.00421 -0.00063 0.00358 2.06674 R5 2.79002 -0.00396 -0.00918 -0.00078 -0.00996 2.78007 R6 2.06317 0.00062 0.00421 -0.00063 0.00358 2.06674 R7 2.52188 -0.00196 -0.00097 -0.00117 -0.00214 2.51974 R8 2.04077 -0.00002 0.00055 -0.00020 0.00035 2.04112 R9 2.04459 -0.00045 -0.00157 0.00009 -0.00148 2.04311 A1 1.97660 0.00010 0.00008 0.00038 0.00046 1.97706 A2 2.15404 0.00007 0.00145 -0.00074 0.00071 2.15475 A3 2.15253 -0.00017 -0.00155 0.00037 -0.00118 2.15135 A4 2.12459 -0.00030 -0.00609 0.00207 -0.00402 2.12057 A5 2.16590 -0.00006 0.00214 -0.00168 0.00047 2.16637 A6 1.99266 0.00037 0.00388 -0.00038 0.00351 1.99616 A7 1.99263 0.00037 0.00390 -0.00038 0.00353 1.99616 A8 2.16590 -0.00006 0.00213 -0.00168 0.00046 2.16637 A9 2.12461 -0.00031 -0.00610 0.00206 -0.00404 2.12058 A10 2.15251 -0.00017 -0.00153 0.00037 -0.00116 2.15135 A11 2.15405 0.00007 0.00144 -0.00074 0.00070 2.15475 A12 1.97661 0.00010 0.00007 0.00038 0.00045 1.97706 D1 3.13341 -0.00010 -0.00815 0.00511 -0.00306 3.13036 D2 0.00177 0.00004 -0.00244 0.00425 0.00182 0.00359 D3 -0.00138 0.00000 -0.00515 0.00334 -0.00183 -0.00321 D4 -3.13303 0.00014 0.00056 0.00248 0.00305 -3.12997 D5 2.41728 -0.00005 -0.02932 -0.01704 -0.04636 2.37091 D6 -0.73357 -0.00018 -0.03477 -0.01625 -0.05100 -0.78457 D7 -0.71504 0.00009 -0.02388 -0.01786 -0.04176 -0.75680 D8 2.41730 -0.00005 -0.02933 -0.01707 -0.04639 2.37090 D9 -3.13311 0.00014 0.00060 0.00252 0.00313 -3.12998 D10 0.00168 0.00004 -0.00238 0.00426 0.00189 0.00357 D11 -0.00144 0.00000 -0.00512 0.00335 -0.00178 -0.00322 D12 3.13334 -0.00010 -0.00810 0.00509 -0.00302 3.13032 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.059004 0.001800 NO RMS Displacement 0.025844 0.001200 NO Predicted change in Energy=-3.538220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535372 -0.527940 -0.147367 2 1 0 1.289453 -1.452712 0.355866 3 1 0 2.542412 -0.508976 -0.537441 4 6 0 0.685050 0.492031 -0.267929 5 1 0 0.971312 1.417767 -0.775065 6 6 0 -0.685046 0.492034 0.267898 7 1 0 -0.971300 1.417777 0.775026 8 6 0 -1.535375 -0.527931 0.147336 9 1 0 -2.542415 -0.508956 0.537413 10 1 0 -1.289471 -1.452696 -0.355915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081167 0.000000 3 H 1.080115 1.805143 0.000000 4 C 1.333388 2.129894 2.127075 0.000000 5 H 2.120836 3.101591 2.497431 1.093672 0.000000 6 C 2.478517 2.772801 3.473770 1.471147 2.165242 7 H 3.304546 3.677826 4.216766 2.165238 2.485260 8 C 3.084856 2.979658 4.134928 2.478519 3.304548 9 H 4.134928 3.950551 5.197190 3.473771 4.216768 10 H 2.979665 2.675348 3.950556 2.772804 3.677823 6 7 8 9 10 6 C 0.000000 7 H 1.093672 0.000000 8 C 1.333388 2.120838 0.000000 9 H 2.127073 2.497431 1.080116 0.000000 10 H 2.129894 3.101592 1.081166 1.805145 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 -1.538988 -0.477314 -0.102949 2 1 0 -1.214909 -1.402087 -0.559777 3 1 0 -2.595864 -0.458347 0.119091 4 6 0 -0.719364 0.542654 0.153573 5 1 0 -1.083886 1.468390 0.607726 6 6 0 0.719363 0.542653 -0.153574 7 1 0 1.083882 1.468395 -0.607718 8 6 0 1.538989 -0.477315 0.102947 9 1 0 2.595865 -0.458343 -0.119097 10 1 0 1.214916 -1.402080 0.559792 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5262944 5.5896165 4.6174966 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 70.6075515371 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000767 0.000001 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464525983426E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002688 -0.000002124 0.000014270 2 1 -0.000013717 -0.000007680 -0.000045244 3 1 0.000008552 0.000013702 0.000022765 4 6 -0.000208659 -0.000008616 0.000108632 5 1 -0.000006510 0.000004394 -0.000046181 6 6 0.000209067 -0.000007653 -0.000109335 7 1 0.000006298 0.000003831 0.000046920 8 6 -0.000003773 -0.000000782 -0.000014907 9 1 -0.000008007 0.000013332 -0.000022856 10 1 0.000014061 -0.000008404 0.000045935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209067 RMS 0.000063837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222453 RMS 0.000042816 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.60D-05 DEPred=-3.54D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 4.2426D-01 2.8299D-01 Trust test= 1.02D+00 RLast= 9.43D-02 DXMaxT set to 2.83D-01 ITU= 1 0 1 0 0 0 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00083 0.02121 0.02176 0.02841 0.02969 Eigenvalues --- 0.02969 0.03664 0.10927 0.15681 0.15999 Eigenvalues --- 0.16000 0.16000 0.16066 0.18721 0.22000 Eigenvalues --- 0.30623 0.34380 0.35760 0.35857 0.35941 Eigenvalues --- 0.35980 0.40169 0.58701 0.72339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.47925721D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04868 -0.03184 -0.01684 Iteration 1 RMS(Cart)= 0.00440850 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04311 -0.00001 -0.00001 -0.00006 -0.00007 2.04304 R2 2.04112 0.00000 0.00000 0.00004 0.00003 2.04115 R3 2.51974 -0.00001 -0.00007 0.00019 0.00012 2.51986 R4 2.06674 0.00002 0.00002 0.00020 0.00022 2.06696 R5 2.78007 -0.00022 -0.00014 -0.00064 -0.00078 2.77928 R6 2.06674 0.00002 0.00002 0.00020 0.00022 2.06696 R7 2.51974 -0.00001 -0.00007 0.00019 0.00012 2.51986 R8 2.04112 0.00000 0.00000 0.00003 0.00003 2.04115 R9 2.04311 -0.00001 -0.00001 -0.00006 -0.00007 2.04304 A1 1.97706 0.00000 0.00002 -0.00006 -0.00004 1.97702 A2 2.15475 0.00000 -0.00002 0.00017 0.00015 2.15490 A3 2.15135 0.00000 0.00000 -0.00011 -0.00011 2.15124 A4 2.12057 -0.00001 0.00003 -0.00054 -0.00051 2.12006 A5 2.16637 0.00001 -0.00006 0.00051 0.00045 2.16681 A6 1.99616 0.00000 0.00003 0.00004 0.00007 1.99623 A7 1.99616 0.00000 0.00003 0.00005 0.00007 1.99623 A8 2.16637 0.00001 -0.00006 0.00051 0.00045 2.16682 A9 2.12058 -0.00001 0.00003 -0.00055 -0.00051 2.12006 A10 2.15135 0.00000 0.00000 -0.00011 -0.00011 2.15124 A11 2.15475 0.00000 -0.00002 0.00017 0.00015 2.15490 A12 1.97706 0.00000 0.00002 -0.00006 -0.00004 1.97702 D1 3.13036 0.00005 0.00016 0.00124 0.00140 3.13175 D2 0.00359 0.00003 0.00018 0.00076 0.00094 0.00453 D3 -0.00321 0.00003 0.00010 0.00092 0.00103 -0.00218 D4 -3.12997 0.00002 0.00013 0.00044 0.00057 -3.12940 D5 2.37091 0.00001 -0.00116 0.00861 0.00745 2.37836 D6 -0.78457 0.00002 -0.00118 0.00907 0.00789 -0.77668 D7 -0.75680 0.00000 -0.00114 0.00816 0.00703 -0.74977 D8 2.37090 0.00001 -0.00116 0.00863 0.00747 2.37837 D9 -3.12998 0.00002 0.00013 0.00042 0.00055 -3.12942 D10 0.00357 0.00003 0.00018 0.00078 0.00096 0.00453 D11 -0.00322 0.00003 0.00011 0.00092 0.00103 -0.00219 D12 3.13032 0.00005 0.00016 0.00128 0.00144 3.13176 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.011447 0.001800 NO RMS Displacement 0.004408 0.001200 NO Predicted change in Energy=-3.308287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534421 -0.528517 -0.148713 2 1 0 1.286634 -1.455292 0.349817 3 1 0 2.542248 -0.508816 -0.536761 4 6 0 0.685314 0.492850 -0.266686 5 1 0 0.973724 1.419945 -0.770356 6 6 0 -0.685311 0.492856 0.266646 7 1 0 -0.973708 1.419950 0.770325 8 6 0 -1.534428 -0.528502 0.148673 9 1 0 -2.542250 -0.508797 0.536735 10 1 0 -1.286651 -1.455279 -0.349858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081130 0.000000 3 H 1.080132 1.805105 0.000000 4 C 1.333450 2.130004 2.127082 0.000000 5 H 2.120690 3.101562 2.496989 1.093787 0.000000 6 C 2.478495 2.773223 3.473607 1.470733 2.165009 7 H 3.306337 3.681439 4.217886 2.165008 2.483182 8 C 3.083224 2.976204 4.133944 2.478495 3.306340 9 H 4.133941 3.948562 5.196587 3.473607 4.217891 10 H 2.976205 2.666710 3.948568 2.773224 3.681444 6 7 8 9 10 6 C 0.000000 7 H 1.093787 0.000000 8 C 1.333450 2.120690 0.000000 9 H 2.127082 2.496988 1.080132 0.000000 10 H 2.130004 3.101562 1.081130 1.805105 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 -1.538224 -0.477971 -0.102141 2 1 0 -1.212866 -1.404747 -0.553884 3 1 0 -2.595644 -0.458267 0.117311 4 6 0 -0.719489 0.543392 0.151986 5 1 0 -1.085766 1.470488 0.602212 6 6 0 0.719489 0.543392 -0.151984 7 1 0 1.085762 1.470486 -0.602219 8 6 0 1.538225 -0.477970 0.102142 9 1 0 2.595642 -0.458268 -0.117325 10 1 0 1.212869 -1.404746 0.553884 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5093674 5.5957627 4.6172698 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 70.6109346779 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522622329E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002236 0.000010425 -0.000015692 2 1 -0.000006649 0.000000035 -0.000001980 3 1 -0.000001392 0.000006798 0.000013169 4 6 0.000034945 -0.000008331 -0.000017685 5 1 -0.000004789 -0.000008835 -0.000001891 6 6 -0.000034711 -0.000008451 0.000017828 7 1 0.000004666 -0.000008784 0.000001615 8 6 0.000002339 0.000010168 0.000016845 9 1 0.000001297 0.000006905 -0.000013748 10 1 0.000006528 0.000000070 0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034945 RMS 0.000012529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027258 RMS 0.000008750 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -3.36D-07 DEPred=-3.31D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.53D-02 DXMaxT set to 2.83D-01 ITU= 0 1 0 1 0 0 0 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00089 0.02121 0.02186 0.02266 0.02969 Eigenvalues --- 0.02970 0.03811 0.11062 0.15728 0.15999 Eigenvalues --- 0.16000 0.16000 0.16066 0.18685 0.22000 Eigenvalues --- 0.31244 0.34380 0.35764 0.35857 0.35980 Eigenvalues --- 0.35991 0.41812 0.58701 0.72558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-6.57759488D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97839 0.06119 -0.01981 -0.01977 Iteration 1 RMS(Cart)= 0.00047418 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00000 0.00001 0.00000 0.00001 2.04305 R2 2.04115 -0.00001 -0.00001 -0.00001 -0.00002 2.04113 R3 2.51986 -0.00002 -0.00004 0.00000 -0.00004 2.51981 R4 2.06696 -0.00001 -0.00005 0.00000 -0.00005 2.06691 R5 2.77928 0.00003 0.00003 0.00005 0.00008 2.77936 R6 2.06696 -0.00001 -0.00005 0.00000 -0.00005 2.06691 R7 2.51986 -0.00002 -0.00004 0.00000 -0.00004 2.51981 R8 2.04115 -0.00001 -0.00001 -0.00001 -0.00002 2.04113 R9 2.04304 0.00000 0.00001 0.00000 0.00001 2.04305 A1 1.97702 0.00001 0.00002 0.00002 0.00004 1.97706 A2 2.15490 -0.00001 -0.00004 -0.00002 -0.00006 2.15484 A3 2.15124 0.00000 0.00002 0.00000 0.00002 2.15126 A4 2.12006 0.00000 0.00012 -0.00004 0.00008 2.12014 A5 2.16681 0.00000 -0.00009 0.00004 -0.00005 2.16676 A6 1.99623 0.00000 -0.00003 0.00000 -0.00003 1.99620 A7 1.99623 0.00000 -0.00003 0.00000 -0.00003 1.99620 A8 2.16682 0.00000 -0.00009 0.00004 -0.00005 2.16677 A9 2.12006 0.00000 0.00012 -0.00004 0.00008 2.12014 A10 2.15124 0.00000 0.00002 0.00000 0.00002 2.15126 A11 2.15490 -0.00001 -0.00004 -0.00002 -0.00006 2.15484 A12 1.97702 0.00001 0.00002 0.00002 0.00004 1.97706 D1 3.13175 0.00000 0.00021 0.00001 0.00022 3.13197 D2 0.00453 0.00000 0.00016 0.00013 0.00029 0.00482 D3 -0.00218 0.00001 0.00013 0.00027 0.00040 -0.00178 D4 -3.12940 0.00001 0.00008 0.00039 0.00047 -3.12893 D5 2.37836 0.00000 -0.00071 -0.00023 -0.00094 2.37742 D6 -0.77668 0.00000 -0.00066 -0.00035 -0.00101 -0.77769 D7 -0.74977 0.00000 -0.00075 -0.00012 -0.00087 -0.75065 D8 2.37837 0.00000 -0.00071 -0.00024 -0.00095 2.37742 D9 -3.12942 0.00001 0.00009 0.00041 0.00049 -3.12893 D10 0.00453 0.00000 0.00016 0.00012 0.00028 0.00481 D11 -0.00219 0.00001 0.00013 0.00028 0.00041 -0.00178 D12 3.13176 0.00000 0.00021 -0.00001 0.00020 3.13196 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-1.697907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2751 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4667 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2569 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4707 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1493 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3754 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3754 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1494 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4707 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2568 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4668 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2752 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4361 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2596 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1251 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.3017 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.27 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5005 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -42.9589 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.2706 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -179.3026 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.2596 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.1255 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534421 -0.528517 -0.148713 2 1 0 1.286634 -1.455292 0.349817 3 1 0 2.542248 -0.508816 -0.536761 4 6 0 0.685314 0.492850 -0.266686 5 1 0 0.973724 1.419945 -0.770356 6 6 0 -0.685311 0.492856 0.266646 7 1 0 -0.973708 1.419950 0.770325 8 6 0 -1.534428 -0.528502 0.148673 9 1 0 -2.542250 -0.508797 0.536735 10 1 0 -1.286651 -1.455279 -0.349858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081130 0.000000 3 H 1.080132 1.805105 0.000000 4 C 1.333450 2.130004 2.127082 0.000000 5 H 2.120690 3.101562 2.496989 1.093787 0.000000 6 C 2.478495 2.773223 3.473607 1.470733 2.165009 7 H 3.306337 3.681439 4.217886 2.165008 2.483182 8 C 3.083224 2.976204 4.133944 2.478495 3.306340 9 H 4.133941 3.948562 5.196587 3.473607 4.217891 10 H 2.976205 2.666710 3.948568 2.773224 3.681444 6 7 8 9 10 6 C 0.000000 7 H 1.093787 0.000000 8 C 1.333450 2.120690 0.000000 9 H 2.127082 2.496988 1.080132 0.000000 10 H 2.130004 3.101562 1.081130 1.805105 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 -1.538224 -0.477971 -0.102141 2 1 0 -1.212866 -1.404747 -0.553884 3 1 0 -2.595644 -0.458267 0.117311 4 6 0 -0.719489 0.543392 0.151986 5 1 0 -1.085766 1.470488 0.602212 6 6 0 0.719489 0.543392 -0.151984 7 1 0 1.085762 1.470486 -0.602219 8 6 0 1.538225 -0.477970 0.102142 9 1 0 2.595642 -0.458268 -0.117325 10 1 0 1.212869 -1.404746 0.553884 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5093674 5.5957627 4.6172698 ********************************************************************** 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 -- -1.03431 -0.94199 -0.80284 -0.68310 -0.61424 Alpha occ. eigenvalues -- -0.54483 -0.53667 -0.47181 -0.43500 -0.41338 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01941 0.06363 0.16000 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21752 0.23287 0.23333 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94199 -0.80284 -0.68310 -0.61424 1 1 C 1S 0.36781 0.47758 0.37311 -0.22778 -0.04135 2 1PX 0.11684 0.02853 -0.10597 0.12950 0.34820 3 1PY 0.10340 0.09708 -0.13108 0.29635 -0.14084 4 1PZ 0.02201 0.02762 -0.01879 0.11747 -0.09453 5 2 H 1S 0.14537 0.17415 0.22757 -0.26518 0.14750 6 3 H 1S 0.12216 0.21094 0.22884 -0.17469 -0.25332 7 4 C 1S 0.50839 0.32406 -0.28405 0.30964 0.00228 8 1PX 0.05424 -0.22629 -0.23240 -0.14605 0.29123 9 1PY -0.08927 -0.10315 -0.23136 0.13395 -0.30509 10 1PZ -0.03964 -0.01368 -0.01212 0.12933 -0.11772 11 5 H 1S 0.18135 0.13802 -0.19874 0.27750 -0.26570 12 6 C 1S 0.50839 -0.32406 -0.28405 -0.30964 0.00228 13 1PX -0.05424 -0.22629 0.23240 -0.14605 -0.29123 14 1PY -0.08927 0.10315 -0.23136 -0.13395 -0.30509 15 1PZ 0.03964 -0.01368 0.01212 0.12933 0.11772 16 7 H 1S 0.18135 -0.13802 -0.19874 -0.27750 -0.26570 17 8 C 1S 0.36781 -0.47758 0.37311 0.22778 -0.04135 18 1PX -0.11684 0.02853 0.10597 0.12950 -0.34820 19 1PY 0.10340 -0.09708 -0.13108 -0.29635 -0.14084 20 1PZ -0.02201 0.02762 0.01879 0.11747 0.09454 21 9 H 1S 0.12216 -0.21094 0.22884 0.17469 -0.25332 22 10 H 1S 0.14537 -0.17415 0.22757 0.26518 0.14750 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53667 -0.47181 -0.43500 -0.41338 1 1 C 1S -0.01895 0.01261 0.01543 -0.00804 0.04582 2 1PX 0.15627 0.44848 -0.19208 -0.31091 0.14292 3 1PY 0.40285 0.07128 0.38443 0.11564 -0.06689 4 1PZ 0.16545 -0.15130 0.08592 0.12738 0.42735 5 2 H 1S -0.27104 0.09264 -0.31049 -0.21704 -0.04647 6 3 H 1S -0.09518 -0.32550 0.17129 0.27262 -0.01842 7 4 C 1S 0.00866 0.05358 -0.08178 0.05075 -0.02540 8 1PX -0.31050 -0.04389 -0.06020 0.40079 0.08548 9 1PY -0.30631 -0.24142 -0.20702 -0.14847 -0.32656 10 1PZ -0.00017 -0.24763 -0.24997 -0.11084 0.39006 11 5 H 1S -0.11286 -0.17834 -0.25750 -0.23389 -0.14538 12 6 C 1S 0.00866 -0.05358 0.08178 0.05075 0.02540 13 1PX 0.31050 -0.04389 -0.06020 -0.40079 0.08547 14 1PY -0.30630 0.24142 0.20702 -0.14847 0.32656 15 1PZ 0.00017 -0.24763 -0.24997 0.11084 0.39006 16 7 H 1S -0.11286 0.17834 0.25750 -0.23390 0.14538 17 8 C 1S -0.01895 -0.01261 -0.01543 -0.00804 -0.04581 18 1PX -0.15626 0.44847 -0.19208 0.31090 0.14292 19 1PY 0.40285 -0.07129 -0.38443 0.11564 0.06689 20 1PZ -0.16545 -0.15130 0.08592 -0.12739 0.42735 21 9 H 1S -0.09517 0.32550 -0.17129 0.27262 0.01842 22 10 H 1S -0.27104 -0.09264 0.31049 -0.21704 0.04646 11 12 13 14 15 O V V V V Eigenvalues -- -0.35897 0.01941 0.06363 0.16000 0.19573 1 1 C 1S -0.02269 -0.02397 -0.03297 -0.00370 -0.08200 2 1PX 0.07071 0.07676 -0.10632 0.13607 -0.01764 3 1PY -0.23454 -0.23098 0.13190 -0.00088 -0.29748 4 1PZ 0.49387 0.48072 -0.40995 -0.03073 -0.09031 5 2 H 1S 0.00862 -0.00160 -0.00256 -0.09532 -0.25132 6 3 H 1S 0.01028 0.00738 0.01027 0.21666 0.08779 7 4 C 1S 0.00544 0.00904 0.00689 0.27188 -0.03598 8 1PX 0.07199 -0.08590 0.09136 0.57617 -0.04512 9 1PY -0.11042 0.16843 -0.21589 -0.02101 -0.35078 10 1PZ 0.41752 -0.41352 0.49339 -0.12111 -0.20101 11 5 H 1S 0.06054 0.04693 0.06001 0.05918 0.39833 12 6 C 1S 0.00544 -0.00904 0.00689 -0.27188 -0.03598 13 1PX -0.07199 -0.08590 -0.09136 0.57617 0.04512 14 1PY -0.11042 -0.16843 -0.21589 0.02101 -0.35078 15 1PZ -0.41752 -0.41352 -0.49339 -0.12111 0.20101 16 7 H 1S 0.06054 -0.04693 0.06001 -0.05918 0.39833 17 8 C 1S -0.02269 0.02397 -0.03297 0.00370 -0.08200 18 1PX -0.07071 0.07676 0.10633 0.13607 0.01764 19 1PY -0.23454 0.23098 0.13190 0.00087 -0.29748 20 1PZ -0.49387 0.48072 0.40995 -0.03073 0.09031 21 9 H 1S 0.01028 -0.00738 0.01027 -0.21666 0.08779 22 10 H 1S 0.00862 0.00159 -0.00256 0.09532 -0.25131 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21752 0.23287 0.23333 1 1 C 1S -0.07973 0.19036 0.09235 0.17747 0.40762 2 1PX -0.08016 0.22648 0.44250 -0.37064 -0.11920 3 1PY 0.18211 0.36123 0.12671 0.07856 0.09142 4 1PZ 0.10756 0.11593 -0.04479 0.10383 0.05626 5 2 H 1S 0.30234 0.13391 -0.13425 0.08331 -0.15191 6 3 H 1S -0.04517 0.02354 0.34983 -0.45969 -0.39282 7 4 C 1S 0.24567 -0.39056 -0.26635 0.04288 -0.23162 8 1PX 0.04780 0.15177 0.17595 0.22248 0.20485 9 1PY 0.29849 0.22564 0.14661 -0.12030 0.03941 10 1PZ 0.07849 0.03277 0.04453 -0.08810 -0.00847 11 5 H 1S -0.43719 0.14998 0.10874 0.14941 0.18311 12 6 C 1S -0.24568 0.39056 -0.26635 -0.04286 -0.23163 13 1PX 0.04780 0.15177 -0.17594 0.22250 -0.20483 14 1PY -0.29849 -0.22564 0.14661 0.12029 0.03942 15 1PZ 0.07849 0.03277 -0.04453 -0.08810 0.00847 16 7 H 1S 0.43720 -0.14998 0.10873 -0.14942 0.18310 17 8 C 1S 0.07973 -0.19036 0.09235 -0.17751 0.40760 18 1PX -0.08016 0.22648 -0.44250 -0.37065 0.11916 19 1PY -0.18211 -0.36123 0.12671 -0.07856 0.09141 20 1PZ 0.10756 0.11593 0.04479 0.10384 -0.05625 21 9 H 1S 0.04517 -0.02354 0.34983 0.45973 -0.39277 22 10 H 1S -0.30234 -0.13391 -0.13425 -0.08329 -0.15191 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.20092 0.37796 2 1PX -0.07856 0.06683 3 1PY 0.30219 -0.14910 4 1PZ 0.14606 -0.06864 5 2 H 1S 0.42475 -0.40846 6 3 H 1S 0.02401 -0.16864 7 4 C 1S -0.17952 0.01341 8 1PX 0.11275 0.02082 9 1PY -0.15704 0.28344 10 1PZ -0.10919 0.08042 11 5 H 1S 0.27981 -0.20745 12 6 C 1S -0.17952 -0.01341 13 1PX -0.11275 0.02082 14 1PY -0.15704 -0.28344 15 1PZ 0.10920 0.08042 16 7 H 1S 0.27981 0.20745 17 8 C 1S -0.20091 -0.37796 18 1PX 0.07856 0.06683 19 1PY 0.30219 0.14911 20 1PZ -0.14606 -0.06864 21 9 H 1S 0.02400 0.16864 22 10 H 1S 0.42475 0.40846 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03932 1.09647 3 1PY -0.05134 -0.04588 1.06594 4 1PZ -0.00988 -0.02893 0.02951 1.04948 5 2 H 1S 0.55357 0.27027 -0.68642 -0.34029 0.84623 6 3 H 1S 0.55678 -0.79040 0.04334 0.17558 -0.00047 7 4 C 1S 0.32541 0.32340 0.38972 0.09246 0.00428 8 1PX -0.30030 -0.11389 -0.39561 0.05571 0.01143 9 1PY -0.39603 -0.40486 -0.19173 -0.40165 0.01453 10 1PZ -0.09582 0.05736 -0.39917 0.80006 0.00338 11 5 H 1S -0.00799 -0.00466 -0.02167 -0.01317 0.08890 12 6 C 1S -0.00452 -0.01840 0.00051 0.01512 -0.01915 13 1PX 0.01082 0.02879 0.00665 0.00265 0.02847 14 1PY 0.00786 -0.00176 -0.01066 0.03006 0.00013 15 1PZ -0.00457 -0.02112 -0.01219 -0.01008 -0.00391 16 7 H 1S 0.03272 0.04104 0.00369 0.07028 0.00638 17 8 C 1S -0.01063 -0.01278 0.01816 -0.03160 0.00229 18 1PX 0.01278 0.00766 0.00475 -0.00019 -0.00958 19 1PY 0.01816 -0.00475 0.04757 -0.09510 -0.00111 20 1PZ 0.03160 -0.00019 0.09510 -0.13964 -0.00728 21 9 H 1S 0.00387 0.00206 -0.00699 0.00999 -0.00279 22 10 H 1S 0.00229 0.00958 -0.00111 0.00728 0.01505 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01424 1.10585 8 1PX -0.00119 -0.01171 0.97877 9 1PY 0.00991 0.05839 -0.02669 1.03800 10 1PZ 0.00284 0.02509 -0.00894 0.03111 0.99010 11 5 H 1S -0.02233 0.56274 -0.27311 0.68048 0.32708 12 6 C 1S 0.05261 0.26149 0.46090 -0.02297 -0.10643 13 1PX -0.07809 -0.46090 -0.63719 0.02238 0.18279 14 1PY -0.00600 -0.02297 -0.02238 0.09253 0.01955 15 1PZ 0.01766 0.10643 0.18279 -0.01955 0.18137 16 7 H 1S -0.01135 -0.02064 -0.02967 0.01339 -0.01621 17 8 C 1S 0.00387 -0.00452 -0.01082 0.00786 0.00457 18 1PX -0.00206 0.01840 0.02879 0.00176 -0.02112 19 1PY -0.00699 0.00051 -0.00665 -0.01066 0.01219 20 1PZ -0.00999 -0.01512 0.00265 -0.03006 -0.01008 21 9 H 1S 0.00860 0.05261 0.07809 -0.00600 -0.01766 22 10 H 1S -0.00279 -0.01915 -0.02847 0.00013 0.00391 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02064 1.10585 13 1PX 0.02967 0.01171 0.97877 14 1PY 0.01338 0.05839 0.02669 1.03800 15 1PZ 0.01621 -0.02509 -0.00894 -0.03111 0.99010 16 7 H 1S -0.00242 0.56274 0.27311 0.68047 -0.32709 17 8 C 1S 0.03272 0.32541 0.30030 -0.39602 0.09583 18 1PX -0.04104 -0.32340 -0.11389 0.40487 0.05737 19 1PY 0.00369 0.38972 0.39561 -0.19173 0.39917 20 1PZ -0.07028 -0.09246 0.05571 0.40166 0.80005 21 9 H 1S -0.01135 -0.01424 0.00119 0.00991 -0.00284 22 10 H 1S 0.00638 0.00428 -0.01144 0.01453 -0.00338 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S -0.00799 1.11921 18 1PX 0.00466 0.03932 1.09647 19 1PY -0.02167 -0.05133 0.04588 1.06594 20 1PZ 0.01317 0.00988 -0.02893 -0.02951 1.04948 21 9 H 1S -0.02233 0.55678 0.79040 0.04334 -0.17559 22 10 H 1S 0.08890 0.55357 -0.27027 -0.68642 0.34029 21 22 21 9 H 1S 0.85117 22 10 H 1S -0.00047 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04948 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03800 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03800 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09647 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04948 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 0.85117 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09647 3 1PY 1.06594 4 1PZ 1.04948 5 2 H 1S 0.84623 6 3 H 1S 0.85117 7 4 C 1S 1.10585 8 1PX 0.97877 9 1PY 1.03800 10 1PZ 0.99010 11 5 H 1S 0.85878 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03800 15 1PZ 0.99010 16 7 H 1S 0.85878 17 8 C 1S 1.11921 18 1PX 1.09647 19 1PY 1.06594 20 1PZ 1.04948 21 9 H 1S 0.85117 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331101 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846227 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112724 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858779 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112725 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858779 0.000000 0.000000 0.000000 8 C 0.000000 4.331101 0.000000 0.000000 9 H 0.000000 0.000000 0.851168 0.000000 10 H 0.000000 0.000000 0.000000 0.846227 Mulliken charges: 1 1 C -0.331101 2 H 0.153773 3 H 0.148832 4 C -0.112724 5 H 0.141221 6 C -0.112725 7 H 0.141221 8 C -0.331101 9 H 0.148832 10 H 0.153773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028496 4 C 0.028496 6 C 0.028496 8 C -0.028496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1424 Z= 0.0000 Tot= 0.1424 N-N= 7.061093467794D+01 E-N=-1.143423952704D+02 KE=-1.311229423204D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013619 2 O -0.941991 -0.919924 3 O -0.802839 -0.789259 4 O -0.683101 -0.673557 5 O -0.614239 -0.577726 6 O -0.544833 -0.475404 7 O -0.536671 -0.498278 8 O -0.471806 -0.460818 9 O -0.435001 -0.423360 10 O -0.413382 -0.383791 11 O -0.358969 -0.340411 12 V 0.019406 -0.241472 13 V 0.063628 -0.213444 14 V 0.159995 -0.164492 15 V 0.195727 -0.190151 16 V 0.210845 -0.215757 17 V 0.214468 -0.145155 18 V 0.217522 -0.160828 19 V 0.232867 -0.178393 20 V 0.233333 -0.205605 21 V 0.235892 -0.192259 22 V 0.242628 -0.195005 Total kinetic energy from orbitals=-1.311229423204D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|AC4515|07-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,1.5344207851,-0.5285166253,-0.148713 2753|H,1.2866341707,-1.4552916904,0.3498169131|H,2.5422478724,-0.50881 61424,-0.5367614189|C,0.6853139625,0.492850072,-0.2666856791|H,0.97372 36603,1.4199452121,-0.7703563063|C,-0.685311283,0.4928559304,0.2666456 094|H,-0.9737084886,1.419950312,0.7703250815|C,-1.534427992,-0.5285023 466,0.1486727015|H,-2.542249756,-0.5087966287,0.5367353115|H,-1.286651 0714,-1.455279463,-0.3498576772||Version=EM64W-G09RevD.01|State=1-A|HF =0.0464523|RMSD=6.772e-009|RMSF=1.253e-005|Dipole=0.0000029,0.0560369, 0.0000075|PG=C01 [X(C4H6)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:16:22 2018. 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5344207851,-0.5285166253,-0.1487132753 H,0,1.2866341707,-1.4552916904,0.3498169131 H,0,2.5422478724,-0.5088161424,-0.5367614189 C,0,0.6853139625,0.492850072,-0.2666856791 H,0,0.9737236603,1.4199452121,-0.7703563063 C,0,-0.685311283,0.4928559304,0.2666456094 H,0,-0.9737084886,1.419950312,0.7703250815 C,0,-1.534427992,-0.5285023466,0.1486727015 H,0,-2.542249756,-0.5087966287,0.5367353115 H,0,-1.2866510714,-1.455279463,-0.3498576772 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4707 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3335 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2751 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4667 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2569 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4707 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1493 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3754 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3754 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1494 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4707 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2568 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4668 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2752 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.4361 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2596 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1251 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.3017 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.27 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.5005 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -42.9589 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.2706 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -179.3026 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.2596 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.1255 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 179.4367 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534421 -0.528517 -0.148713 2 1 0 1.286634 -1.455292 0.349817 3 1 0 2.542248 -0.508816 -0.536761 4 6 0 0.685314 0.492850 -0.266686 5 1 0 0.973724 1.419945 -0.770356 6 6 0 -0.685311 0.492856 0.266646 7 1 0 -0.973708 1.419950 0.770325 8 6 0 -1.534428 -0.528502 0.148673 9 1 0 -2.542250 -0.508797 0.536735 10 1 0 -1.286651 -1.455279 -0.349858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081130 0.000000 3 H 1.080132 1.805105 0.000000 4 C 1.333450 2.130004 2.127082 0.000000 5 H 2.120690 3.101562 2.496989 1.093787 0.000000 6 C 2.478495 2.773223 3.473607 1.470733 2.165009 7 H 3.306337 3.681439 4.217886 2.165008 2.483182 8 C 3.083224 2.976204 4.133944 2.478495 3.306340 9 H 4.133941 3.948562 5.196587 3.473607 4.217891 10 H 2.976205 2.666710 3.948568 2.773224 3.681444 6 7 8 9 10 6 C 0.000000 7 H 1.093787 0.000000 8 C 1.333450 2.120690 0.000000 9 H 2.127082 2.496988 1.080132 0.000000 10 H 2.130004 3.101562 1.081130 1.805105 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 -1.538224 -0.477971 -0.102141 2 1 0 -1.212866 -1.404747 -0.553884 3 1 0 -2.595644 -0.458267 0.117311 4 6 0 -0.719489 0.543392 0.151986 5 1 0 -1.085766 1.470488 0.602212 6 6 0 0.719489 0.543392 -0.151984 7 1 0 1.085762 1.470486 -0.602219 8 6 0 1.538225 -0.477970 0.102142 9 1 0 2.595642 -0.458268 -0.117325 10 1 0 1.212869 -1.404746 0.553884 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5093674 5.5957627 4.6172698 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.906822286795 -0.903235131994 -0.193018646707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.291984731305 -2.654587596992 -1.046688355635 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.905056724241 -0.865999105988 0.221686174429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.359637736413 1.026861394282 0.287211940194 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.051800890074 2.778819027347 1.138016409826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.359636772586 1.026862259414 -0.287208456758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.051793416069 2.778815020716 -1.138028879617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.906824099464 -0.903231980698 0.193021287347 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.905053343286 -0.866001079299 -0.221712048314 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.291990493215 -2.654585511813 1.046689954855 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 70.6109346779 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: "H:\3rd year\Transition States\Ex 1\PM6-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522622330E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94199 -0.80284 -0.68310 -0.61424 Alpha occ. eigenvalues -- -0.54483 -0.53667 -0.47181 -0.43500 -0.41338 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01941 0.06363 0.16000 0.19573 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21752 0.23287 0.23333 0.23589 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94199 -0.80284 -0.68310 -0.61424 1 1 C 1S 0.36781 0.47758 0.37311 -0.22778 -0.04135 2 1PX 0.11684 0.02853 -0.10597 0.12950 0.34820 3 1PY 0.10340 0.09708 -0.13108 0.29635 -0.14084 4 1PZ 0.02201 0.02762 -0.01879 0.11747 -0.09453 5 2 H 1S 0.14537 0.17415 0.22757 -0.26518 0.14750 6 3 H 1S 0.12216 0.21094 0.22884 -0.17469 -0.25332 7 4 C 1S 0.50839 0.32406 -0.28405 0.30964 0.00228 8 1PX 0.05424 -0.22629 -0.23240 -0.14605 0.29123 9 1PY -0.08927 -0.10315 -0.23136 0.13395 -0.30509 10 1PZ -0.03964 -0.01368 -0.01212 0.12933 -0.11772 11 5 H 1S 0.18135 0.13802 -0.19874 0.27750 -0.26570 12 6 C 1S 0.50839 -0.32406 -0.28405 -0.30964 0.00228 13 1PX -0.05424 -0.22629 0.23240 -0.14605 -0.29123 14 1PY -0.08927 0.10315 -0.23136 -0.13395 -0.30509 15 1PZ 0.03964 -0.01368 0.01212 0.12933 0.11772 16 7 H 1S 0.18135 -0.13802 -0.19874 -0.27750 -0.26570 17 8 C 1S 0.36781 -0.47758 0.37311 0.22778 -0.04135 18 1PX -0.11684 0.02853 0.10597 0.12950 -0.34820 19 1PY 0.10340 -0.09708 -0.13108 -0.29635 -0.14084 20 1PZ -0.02201 0.02762 0.01879 0.11747 0.09454 21 9 H 1S 0.12216 -0.21094 0.22884 0.17469 -0.25332 22 10 H 1S 0.14537 -0.17415 0.22757 0.26518 0.14750 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53667 -0.47181 -0.43500 -0.41338 1 1 C 1S -0.01895 0.01261 0.01543 -0.00804 0.04582 2 1PX 0.15627 0.44848 -0.19208 -0.31091 0.14292 3 1PY 0.40285 0.07128 0.38443 0.11564 -0.06689 4 1PZ 0.16545 -0.15130 0.08592 0.12738 0.42735 5 2 H 1S -0.27104 0.09264 -0.31049 -0.21704 -0.04647 6 3 H 1S -0.09518 -0.32550 0.17129 0.27262 -0.01842 7 4 C 1S 0.00866 0.05358 -0.08178 0.05075 -0.02540 8 1PX -0.31050 -0.04389 -0.06020 0.40079 0.08548 9 1PY -0.30631 -0.24142 -0.20702 -0.14847 -0.32656 10 1PZ -0.00017 -0.24763 -0.24997 -0.11084 0.39006 11 5 H 1S -0.11286 -0.17834 -0.25750 -0.23389 -0.14538 12 6 C 1S 0.00866 -0.05358 0.08178 0.05075 0.02540 13 1PX 0.31050 -0.04389 -0.06020 -0.40079 0.08547 14 1PY -0.30630 0.24142 0.20702 -0.14847 0.32656 15 1PZ 0.00017 -0.24763 -0.24997 0.11084 0.39006 16 7 H 1S -0.11286 0.17834 0.25750 -0.23390 0.14538 17 8 C 1S -0.01895 -0.01261 -0.01543 -0.00804 -0.04581 18 1PX -0.15626 0.44847 -0.19208 0.31090 0.14292 19 1PY 0.40285 -0.07129 -0.38443 0.11564 0.06689 20 1PZ -0.16545 -0.15130 0.08592 -0.12739 0.42735 21 9 H 1S -0.09517 0.32550 -0.17129 0.27262 0.01842 22 10 H 1S -0.27104 -0.09264 0.31049 -0.21704 0.04646 11 12 13 14 15 O V V V V Eigenvalues -- -0.35897 0.01941 0.06363 0.16000 0.19573 1 1 C 1S -0.02269 -0.02397 -0.03297 -0.00370 -0.08200 2 1PX 0.07071 0.07676 -0.10632 0.13607 -0.01764 3 1PY -0.23454 -0.23098 0.13190 -0.00088 -0.29748 4 1PZ 0.49387 0.48072 -0.40995 -0.03073 -0.09031 5 2 H 1S 0.00862 -0.00160 -0.00256 -0.09532 -0.25132 6 3 H 1S 0.01028 0.00738 0.01027 0.21666 0.08779 7 4 C 1S 0.00544 0.00904 0.00689 0.27188 -0.03598 8 1PX 0.07199 -0.08590 0.09136 0.57617 -0.04512 9 1PY -0.11042 0.16843 -0.21589 -0.02101 -0.35078 10 1PZ 0.41752 -0.41352 0.49339 -0.12111 -0.20101 11 5 H 1S 0.06054 0.04693 0.06001 0.05918 0.39833 12 6 C 1S 0.00544 -0.00904 0.00689 -0.27188 -0.03598 13 1PX -0.07199 -0.08590 -0.09136 0.57617 0.04512 14 1PY -0.11042 -0.16843 -0.21589 0.02101 -0.35078 15 1PZ -0.41752 -0.41352 -0.49339 -0.12111 0.20101 16 7 H 1S 0.06054 -0.04693 0.06001 -0.05918 0.39833 17 8 C 1S -0.02269 0.02397 -0.03297 0.00370 -0.08200 18 1PX -0.07071 0.07676 0.10633 0.13607 0.01764 19 1PY -0.23454 0.23098 0.13190 0.00087 -0.29748 20 1PZ -0.49387 0.48072 0.40995 -0.03073 0.09031 21 9 H 1S 0.01028 -0.00738 0.01027 -0.21666 0.08779 22 10 H 1S 0.00862 0.00159 -0.00256 0.09532 -0.25131 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21752 0.23287 0.23333 1 1 C 1S -0.07973 0.19036 0.09235 0.17747 0.40762 2 1PX -0.08016 0.22648 0.44250 -0.37064 -0.11920 3 1PY 0.18211 0.36123 0.12671 0.07856 0.09142 4 1PZ 0.10756 0.11593 -0.04479 0.10383 0.05626 5 2 H 1S 0.30234 0.13391 -0.13425 0.08331 -0.15191 6 3 H 1S -0.04517 0.02354 0.34983 -0.45969 -0.39282 7 4 C 1S 0.24567 -0.39056 -0.26635 0.04288 -0.23162 8 1PX 0.04780 0.15177 0.17595 0.22248 0.20485 9 1PY 0.29849 0.22564 0.14661 -0.12030 0.03941 10 1PZ 0.07849 0.03277 0.04453 -0.08810 -0.00847 11 5 H 1S -0.43719 0.14998 0.10874 0.14941 0.18311 12 6 C 1S -0.24568 0.39056 -0.26635 -0.04286 -0.23163 13 1PX 0.04780 0.15177 -0.17594 0.22250 -0.20483 14 1PY -0.29849 -0.22564 0.14661 0.12029 0.03942 15 1PZ 0.07849 0.03277 -0.04453 -0.08810 0.00847 16 7 H 1S 0.43720 -0.14998 0.10873 -0.14942 0.18310 17 8 C 1S 0.07973 -0.19036 0.09235 -0.17751 0.40760 18 1PX -0.08016 0.22648 -0.44250 -0.37065 0.11916 19 1PY -0.18211 -0.36123 0.12671 -0.07856 0.09141 20 1PZ 0.10756 0.11593 0.04479 0.10384 -0.05625 21 9 H 1S 0.04517 -0.02354 0.34983 0.45973 -0.39277 22 10 H 1S -0.30234 -0.13391 -0.13425 -0.08329 -0.15191 21 22 V V Eigenvalues -- 0.23589 0.24263 1 1 C 1S -0.20092 0.37796 2 1PX -0.07856 0.06683 3 1PY 0.30219 -0.14910 4 1PZ 0.14606 -0.06864 5 2 H 1S 0.42475 -0.40846 6 3 H 1S 0.02401 -0.16864 7 4 C 1S -0.17952 0.01341 8 1PX 0.11275 0.02082 9 1PY -0.15704 0.28344 10 1PZ -0.10919 0.08042 11 5 H 1S 0.27981 -0.20745 12 6 C 1S -0.17952 -0.01341 13 1PX -0.11275 0.02082 14 1PY -0.15704 -0.28344 15 1PZ 0.10920 0.08042 16 7 H 1S 0.27981 0.20745 17 8 C 1S -0.20091 -0.37796 18 1PX 0.07856 0.06683 19 1PY 0.30219 0.14911 20 1PZ -0.14606 -0.06864 21 9 H 1S 0.02400 0.16864 22 10 H 1S 0.42475 0.40846 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03932 1.09647 3 1PY -0.05134 -0.04588 1.06594 4 1PZ -0.00988 -0.02893 0.02951 1.04948 5 2 H 1S 0.55357 0.27027 -0.68642 -0.34029 0.84623 6 3 H 1S 0.55678 -0.79040 0.04334 0.17558 -0.00047 7 4 C 1S 0.32541 0.32340 0.38972 0.09246 0.00428 8 1PX -0.30030 -0.11389 -0.39561 0.05571 0.01143 9 1PY -0.39603 -0.40486 -0.19173 -0.40165 0.01453 10 1PZ -0.09582 0.05736 -0.39917 0.80006 0.00338 11 5 H 1S -0.00799 -0.00466 -0.02167 -0.01317 0.08890 12 6 C 1S -0.00452 -0.01840 0.00051 0.01512 -0.01915 13 1PX 0.01082 0.02879 0.00665 0.00265 0.02847 14 1PY 0.00786 -0.00176 -0.01066 0.03006 0.00013 15 1PZ -0.00457 -0.02112 -0.01219 -0.01008 -0.00391 16 7 H 1S 0.03272 0.04104 0.00369 0.07028 0.00638 17 8 C 1S -0.01063 -0.01278 0.01816 -0.03160 0.00229 18 1PX 0.01278 0.00766 0.00475 -0.00019 -0.00958 19 1PY 0.01816 -0.00475 0.04757 -0.09510 -0.00111 20 1PZ 0.03160 -0.00019 0.09510 -0.13964 -0.00728 21 9 H 1S 0.00387 0.00206 -0.00699 0.00999 -0.00279 22 10 H 1S 0.00229 0.00958 -0.00111 0.00728 0.01505 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01424 1.10585 8 1PX -0.00119 -0.01171 0.97877 9 1PY 0.00991 0.05839 -0.02669 1.03800 10 1PZ 0.00284 0.02509 -0.00894 0.03111 0.99010 11 5 H 1S -0.02233 0.56274 -0.27311 0.68048 0.32708 12 6 C 1S 0.05261 0.26149 0.46090 -0.02297 -0.10643 13 1PX -0.07809 -0.46090 -0.63719 0.02238 0.18279 14 1PY -0.00600 -0.02297 -0.02238 0.09253 0.01955 15 1PZ 0.01766 0.10643 0.18279 -0.01955 0.18137 16 7 H 1S -0.01135 -0.02064 -0.02967 0.01339 -0.01621 17 8 C 1S 0.00387 -0.00452 -0.01082 0.00786 0.00457 18 1PX -0.00206 0.01840 0.02879 0.00176 -0.02112 19 1PY -0.00699 0.00051 -0.00665 -0.01066 0.01219 20 1PZ -0.00999 -0.01512 0.00265 -0.03006 -0.01008 21 9 H 1S 0.00860 0.05261 0.07809 -0.00600 -0.01766 22 10 H 1S -0.00279 -0.01915 -0.02847 0.00013 0.00391 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02064 1.10585 13 1PX 0.02967 0.01171 0.97877 14 1PY 0.01338 0.05839 0.02669 1.03800 15 1PZ 0.01621 -0.02509 -0.00894 -0.03111 0.99010 16 7 H 1S -0.00242 0.56274 0.27311 0.68047 -0.32709 17 8 C 1S 0.03272 0.32541 0.30030 -0.39602 0.09583 18 1PX -0.04104 -0.32340 -0.11389 0.40487 0.05737 19 1PY 0.00369 0.38972 0.39561 -0.19173 0.39917 20 1PZ -0.07028 -0.09246 0.05571 0.40166 0.80005 21 9 H 1S -0.01135 -0.01424 0.00119 0.00991 -0.00284 22 10 H 1S 0.00638 0.00428 -0.01144 0.01453 -0.00338 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S -0.00799 1.11921 18 1PX 0.00466 0.03932 1.09647 19 1PY -0.02167 -0.05133 0.04588 1.06594 20 1PZ 0.01317 0.00988 -0.02893 -0.02951 1.04948 21 9 H 1S -0.02233 0.55678 0.79040 0.04334 -0.17559 22 10 H 1S 0.08890 0.55357 -0.27027 -0.68642 0.34029 21 22 21 9 H 1S 0.85117 22 10 H 1S -0.00047 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04948 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03800 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97877 14 1PY 0.00000 0.00000 0.00000 1.03800 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85878 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09647 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04948 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 0.85117 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09647 3 1PY 1.06594 4 1PZ 1.04948 5 2 H 1S 0.84623 6 3 H 1S 0.85117 7 4 C 1S 1.10585 8 1PX 0.97877 9 1PY 1.03800 10 1PZ 0.99010 11 5 H 1S 0.85878 12 6 C 1S 1.10585 13 1PX 0.97877 14 1PY 1.03800 15 1PZ 0.99010 16 7 H 1S 0.85878 17 8 C 1S 1.11921 18 1PX 1.09647 19 1PY 1.06594 20 1PZ 1.04948 21 9 H 1S 0.85117 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331101 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846227 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112724 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858779 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112725 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858779 0.000000 0.000000 0.000000 8 C 0.000000 4.331101 0.000000 0.000000 9 H 0.000000 0.000000 0.851168 0.000000 10 H 0.000000 0.000000 0.000000 0.846227 Mulliken charges: 1 1 C -0.331101 2 H 0.153773 3 H 0.148832 4 C -0.112724 5 H 0.141221 6 C -0.112725 7 H 0.141221 8 C -0.331101 9 H 0.148832 10 H 0.153773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028496 4 C 0.028496 6 C 0.028496 8 C -0.028496 APT charges: 1 1 C -0.427397 2 H 0.168126 3 H 0.195536 4 C -0.085404 5 H 0.149131 6 C -0.085404 7 H 0.149131 8 C -0.427397 9 H 0.195535 10 H 0.168126 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063736 4 C 0.063727 6 C 0.063727 8 C -0.063735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1424 Z= 0.0000 Tot= 0.1424 N-N= 7.061093467794D+01 E-N=-1.143423952718D+02 KE=-1.311229423212D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013619 2 O -0.941991 -0.919924 3 O -0.802839 -0.789259 4 O -0.683101 -0.673557 5 O -0.614239 -0.577726 6 O -0.544833 -0.475404 7 O -0.536671 -0.498278 8 O -0.471806 -0.460818 9 O -0.435001 -0.423360 10 O -0.413382 -0.383791 11 O -0.358969 -0.340411 12 V 0.019406 -0.241472 13 V 0.063628 -0.213444 14 V 0.159995 -0.164492 15 V 0.195727 -0.190151 16 V 0.210845 -0.215757 17 V 0.214468 -0.145156 18 V 0.217522 -0.160828 19 V 0.232867 -0.178393 20 V 0.233333 -0.205605 21 V 0.235892 -0.192259 22 V 0.242628 -0.195005 Total kinetic energy from orbitals=-1.311229423212D+01 Exact polarizability: 50.211 0.000 36.615 3.199 0.000 11.216 Approx polarizability: 30.372 0.000 29.180 1.591 0.000 7.180 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8568 -0.6962 -0.0730 0.7013 1.4242 6.3941 Low frequencies --- 78.2048 281.9667 431.4841 Diagonal vibrational polarizability: 1.8276993 2.9886785 5.6204364 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 -- 78.2047 281.9667 431.4841 Red. masses -- 1.6796 2.2363 1.3828 Frc consts -- 0.0061 0.1048 0.1517 IR Inten -- 0.1997 0.7304 7.4240 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 2 1 0.17 -0.17 0.39 0.38 0.11 -0.22 -0.27 0.06 -0.29 3 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 4 6 -0.02 0.06 -0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 5 1 -0.15 0.17 -0.44 -0.03 -0.04 0.24 0.12 -0.16 0.20 6 6 0.02 0.06 0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 7 1 0.15 0.17 0.44 0.03 -0.04 -0.24 0.12 0.16 0.20 8 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 9 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 10 1 -0.17 -0.17 -0.39 -0.38 0.11 0.22 -0.27 -0.06 -0.29 4 5 6 A A A Frequencies -- 601.6230 675.2510 915.4345 Red. masses -- 1.7115 1.3261 1.5074 Frc consts -- 0.3650 0.3562 0.7443 IR Inten -- 1.8379 0.5680 4.9977 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.02 0.02 -0.01 0.12 -0.01 -0.03 2 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 3 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 4 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 5 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 6 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 7 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 8 6 0.05 -0.03 0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 9 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 10 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3826 973.0403 1038.6984 Red. masses -- 1.1660 1.3856 1.5463 Frc consts -- 0.6011 0.7730 0.9829 IR Inten -- 29.0275 4.7775 38.7107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.10 0.03 0.04 2 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 0.20 -0.09 3 1 0.06 0.03 0.23 -0.03 0.02 -0.08 -0.12 -0.42 -0.20 4 6 0.01 -0.02 0.07 -0.05 0.05 -0.11 0.07 -0.08 0.00 5 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 0.19 0.08 -0.20 6 6 0.01 0.02 0.07 0.05 0.05 0.11 0.07 0.08 0.00 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 0.19 -0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.10 -0.03 0.04 9 1 0.06 -0.03 0.23 0.03 0.02 0.08 -0.12 0.42 -0.20 10 1 -0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1764 1046.8794 1136.9094 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8639 0.8640 1.2270 IR Inten -- 18.0339 134.8872 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 2 1 -0.09 0.19 -0.46 0.13 -0.17 0.46 0.27 0.12 0.00 3 1 -0.09 0.18 -0.43 0.08 -0.21 0.42 0.04 -0.04 0.01 4 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 5 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 6 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 7 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 8 6 -0.02 -0.04 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 10 1 0.09 0.19 0.46 0.13 0.17 0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3967 1286.0370 1328.6529 Red. masses -- 1.1426 1.3857 1.0874 Frc consts -- 1.0677 1.3503 1.1310 IR Inten -- 0.3144 0.2088 10.9122 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 2 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 3 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 4 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 6 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 10 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5572 1778.3390 1789.3657 Red. masses -- 1.2729 8.4033 9.0939 Frc consts -- 1.3680 15.6577 17.1554 IR Inten -- 24.5038 2.3248 0.9350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 2 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 3 1 0.02 0.49 0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 4 6 -0.08 0.00 0.02 0.27 0.33 0.07 -0.37 -0.28 -0.05 5 1 0.09 0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 6 6 0.08 0.00 -0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 8 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 -0.24 0.29 -0.07 9 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 10 1 -0.42 0.12 0.04 0.11 0.16 -0.10 0.11 0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5318 2723.5735 2746.5065 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7143 4.7344 4.8127 IR Inten -- 34.3469 0.0471 73.6546 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 2 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 3 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 5 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 6 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 7 1 0.13 0.33 -0.16 0.12 0.29 -0.14 0.19 0.50 -0.24 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 9 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 10 1 -0.11 -0.38 0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.5823 2784.5453 2790.5861 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8451 4.8195 4.8380 IR Inten -- 128.3084 140.8369 74.8267 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 2 1 -0.05 0.20 0.09 -0.15 0.42 0.21 0.15 -0.43 -0.21 3 1 -0.24 -0.01 0.05 0.49 -0.01 -0.10 -0.49 0.01 0.10 4 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 0.53 0.26 -0.01 0.04 0.02 0.00 -0.02 -0.01 6 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.53 -0.26 -0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 -0.03 -0.02 0.01 -0.03 0.04 -0.01 -0.03 0.04 -0.01 9 1 0.24 -0.01 -0.05 0.49 0.01 -0.10 0.49 0.01 -0.10 10 1 0.05 0.20 -0.09 -0.15 -0.42 0.21 -0.15 -0.43 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.90489 322.51925 390.86761 X 0.99998 0.00000 -0.00662 Y 0.00000 1.00000 0.00000 Z 0.00662 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03229 0.26855 0.22159 Rotational constants (GHZ): 21.50937 5.59576 4.61727 Zero-point vibrational energy 206186.7 (Joules/Mol) 49.27980 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.52 405.69 620.81 865.60 971.53 (Kelvin) 1317.10 1345.81 1399.99 1494.45 1503.77 1506.22 1635.76 1811.99 1850.32 1911.63 1943.15 2558.63 2574.49 3915.67 3918.61 3951.61 3960.35 4006.33 4015.03 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051317 Sum of electronic and zero-point Energies= 0.124985 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.613 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.205 7.855 Vibration 1 0.600 1.964 3.935 Vibration 2 0.681 1.707 1.522 Vibration 3 0.793 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.248722D-23 -23.604285 -54.350875 Total V=0 0.329624D+13 12.518019 28.823803 Vib (Bot) 0.432584D-35 -35.363930 -81.428458 Vib (Bot) 1 0.263412D+01 0.420635 0.968548 Vib (Bot) 2 0.681151D+00 -0.166757 -0.383972 Vib (Bot) 3 0.403345D+00 -0.394324 -0.907963 Vib (Bot) 4 0.247781D+00 -0.605933 -1.395212 Vib (V=0) 0.573289D+01 0.758374 1.746220 Vib (V=0) 1 0.318115D+01 0.502584 1.157243 Vib (V=0) 2 0.134497D+01 0.128711 0.296368 Vib (V=0) 3 0.114241D+01 0.057821 0.133138 Vib (V=0) 4 0.105803D+01 0.024497 0.056407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002236 0.000010426 -0.000015691 2 1 -0.000006649 0.000000034 -0.000001981 3 1 -0.000001392 0.000006799 0.000013169 4 6 0.000034945 -0.000008331 -0.000017687 5 1 -0.000004788 -0.000008835 -0.000001890 6 6 -0.000034711 -0.000008451 0.000017828 7 1 0.000004667 -0.000008784 0.000001616 8 6 0.000002339 0.000010168 0.000016845 9 1 0.000001297 0.000006905 -0.000013747 10 1 0.000006528 0.000000071 0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034945 RMS 0.000012529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027259 RMS 0.000008750 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13357 0.14023 Eigenvalues --- 0.26893 0.26926 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42695 0.77710 0.78874 Angle between quadratic step and forces= 74.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063674 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R2 2.04115 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R3 2.51986 -0.00002 0.00000 -0.00004 -0.00004 2.51982 R4 2.06696 -0.00001 0.00000 -0.00003 -0.00003 2.06692 R5 2.77928 0.00003 0.00000 0.00010 0.00010 2.77938 R6 2.06696 -0.00001 0.00000 -0.00003 -0.00003 2.06692 R7 2.51986 -0.00002 0.00000 -0.00004 -0.00004 2.51982 R8 2.04115 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 A1 1.97702 0.00001 0.00000 0.00005 0.00005 1.97708 A2 2.15490 -0.00001 0.00000 -0.00007 -0.00007 2.15483 A3 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A4 2.12006 0.00000 0.00000 0.00007 0.00007 2.12013 A5 2.16681 0.00000 0.00000 -0.00002 -0.00002 2.16680 A6 1.99623 0.00000 0.00000 -0.00005 -0.00005 1.99617 A7 1.99623 0.00000 0.00000 -0.00005 -0.00005 1.99617 A8 2.16682 0.00000 0.00000 -0.00002 -0.00002 2.16680 A9 2.12006 0.00000 0.00000 0.00007 0.00007 2.12013 A10 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A11 2.15490 -0.00001 0.00000 -0.00007 -0.00007 2.15483 A12 1.97702 0.00001 0.00000 0.00005 0.00005 1.97708 D1 3.13175 0.00000 0.00000 0.00028 0.00028 3.13203 D2 0.00453 0.00000 0.00000 0.00031 0.00031 0.00484 D3 -0.00218 0.00001 0.00000 0.00045 0.00045 -0.00174 D4 -3.12940 0.00001 0.00000 0.00047 0.00047 -3.12893 D5 2.37836 0.00000 0.00000 -0.00126 -0.00126 2.37710 D6 -0.77668 0.00000 0.00000 -0.00129 -0.00129 -0.77798 D7 -0.74977 0.00000 0.00000 -0.00124 -0.00124 -0.75101 D8 2.37837 0.00000 0.00000 -0.00127 -0.00127 2.37710 D9 -3.12942 0.00001 0.00000 0.00049 0.00049 -3.12893 D10 0.00453 0.00000 0.00000 0.00031 0.00031 0.00484 D11 -0.00219 0.00001 0.00000 0.00045 0.00045 -0.00174 D12 3.13176 0.00000 0.00000 0.00027 0.00027 3.13203 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-1.806150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2751 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4667 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2569 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4707 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1493 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3754 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3754 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1494 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4707 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2568 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4668 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2752 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4361 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2596 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1251 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.3017 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.27 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5005 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -42.9589 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.2706 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -179.3026 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.2596 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.1255 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C4H6|AC4515|07-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.5344207851,-0.5285166253,-0.1487132753|H,1.286 6341707,-1.4552916904,0.3498169131|H,2.5422478724,-0.5088161424,-0.536 7614189|C,0.6853139625,0.492850072,-0.2666856791|H,0.9737236603,1.4199 452121,-0.7703563063|C,-0.685311283,0.4928559304,0.2666456094|H,-0.973 7084886,1.419950312,0.7703250815|C,-1.534427992,-0.5285023466,0.148672 7015|H,-2.542249756,-0.5087966287,0.5367353115|H,-1.2866510714,-1.4552 79463,-0.3498576772||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|R MSD=1.053e-009|RMSF=1.253e-005|ZeroPoint=0.0785324|Thermal=0.0834485|D ipole=0.0000029,0.0560369,0.0000074|DipoleDeriv=-0.5067332,-0.009615,0 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DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:16:25 2018.