Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3200. 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 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Clai sen\vinyl-allyl-ether-min.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; --------------------- vinyl-allyl-ether-min --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.23079 -1.52235 0.31289 H -0.30188 -2.14686 -0.41117 C 1.3938 -1.89038 0.84646 H 1.8878 -2.82183 0.60102 H 1.9441 -1.28445 1.55893 C -0.45293 -0.24581 0.69577 H -0.98531 -0.30316 1.67898 C 1.23414 1.34855 -0.09539 H 1.7358 2.19987 0.36549 C 1.38046 0.88116 -1.32955 H 2.05424 1.33115 -2.04336 H 0.84617 0.0377 -1.7396 O 0.39785 0.86923 0.90318 Cl -1.68824 0.17883 -0.56104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(1,3) 1.3314 estimate D2E/DX2 ! ! R3 R(1,6) 1.4979 estimate D2E/DX2 ! ! R4 R(3,4) 1.0825 estimate D2E/DX2 ! ! R5 R(3,5) 1.0852 estimate D2E/DX2 ! ! R6 R(6,7) 1.1196 estimate D2E/DX2 ! ! R7 R(6,13) 1.4178 estimate D2E/DX2 ! ! R8 R(6,14) 1.8127 estimate D2E/DX2 ! ! R9 R(8,9) 1.0903 estimate D2E/DX2 ! ! R10 R(8,10) 1.3278 estimate D2E/DX2 ! ! R11 R(8,13) 1.3879 estimate D2E/DX2 ! ! R12 R(10,11) 1.0798 estimate D2E/DX2 ! ! R13 R(10,12) 1.0794 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.1741 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.6711 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.1305 estimate D2E/DX2 ! ! A4 A(1,3,4) 123.0646 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.486 estimate D2E/DX2 ! ! A6 A(4,3,5) 113.446 estimate D2E/DX2 ! ! A7 A(1,6,7) 113.4457 estimate D2E/DX2 ! ! A8 A(1,6,13) 115.7046 estimate D2E/DX2 ! ! A9 A(1,6,14) 109.4805 estimate D2E/DX2 ! ! A10 A(7,6,13) 101.3709 estimate D2E/DX2 ! ! A11 A(7,6,14) 107.2676 estimate D2E/DX2 ! ! A12 A(13,6,14) 109.0342 estimate D2E/DX2 ! ! A13 A(9,8,10) 128.0996 estimate D2E/DX2 ! ! A14 A(9,8,13) 104.0499 estimate D2E/DX2 ! ! A15 A(10,8,13) 127.8491 estimate D2E/DX2 ! ! A16 A(8,10,11) 122.4463 estimate D2E/DX2 ! ! A17 A(8,10,12) 125.004 estimate D2E/DX2 ! ! A18 A(11,10,12) 112.5437 estimate D2E/DX2 ! ! A19 A(6,13,8) 121.8656 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.1532 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.441 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 178.2845 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -2.4277 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 100.3063 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -143.1252 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -19.4692 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -77.9387 estimate D2E/DX2 ! ! D9 D(3,1,6,13) 38.6297 estimate D2E/DX2 ! ! D10 D(3,1,6,14) 162.2857 estimate D2E/DX2 ! ! D11 D(1,6,13,8) 59.0461 estimate D2E/DX2 ! ! D12 D(7,6,13,8) -177.7771 estimate D2E/DX2 ! ! D13 D(14,6,13,8) -64.843 estimate D2E/DX2 ! ! D14 D(9,8,10,11) -0.1363 estimate D2E/DX2 ! ! D15 D(9,8,10,12) -179.1814 estimate D2E/DX2 ! ! D16 D(13,8,10,11) 179.3645 estimate D2E/DX2 ! ! D17 D(13,8,10,12) 0.3193 estimate D2E/DX2 ! ! D18 D(9,8,13,6) 179.3308 estimate D2E/DX2 ! ! D19 D(10,8,13,6) -0.2642 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230793 -1.522352 0.312889 2 1 0 -0.301884 -2.146858 -0.411169 3 6 0 1.393800 -1.890377 0.846457 4 1 0 1.887798 -2.821833 0.601022 5 1 0 1.944103 -1.284452 1.558927 6 6 0 -0.452929 -0.245805 0.695766 7 1 0 -0.985307 -0.303158 1.678978 8 6 0 1.234136 1.348554 -0.095392 9 1 0 1.735803 2.199870 0.365487 10 6 0 1.380462 0.881162 -1.329547 11 1 0 2.054239 1.331149 -2.043355 12 1 0 0.846174 0.037702 -1.739595 13 8 0 0.397850 0.869229 0.903181 14 17 0 -1.688240 0.178832 -0.561035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094538 0.000000 3 C 1.331436 2.126676 0.000000 4 H 2.125403 2.504961 1.082535 0.000000 5 H 2.131816 3.109579 1.085169 1.812262 0.000000 6 C 1.497879 2.205022 2.477445 3.481939 2.751290 7 H 2.198075 2.869671 2.978675 3.969943 3.091730 8 C 3.068467 3.831054 3.376869 4.278363 3.189600 9 H 4.015315 4.863066 4.132604 5.029521 3.688928 10 C 3.129890 3.583659 3.523720 4.206740 3.653882 11 H 4.125447 4.506870 4.377833 4.926225 4.453081 12 H 2.650500 2.802687 3.271857 3.839324 3.719380 13 O 2.469010 3.363618 2.934375 3.991890 2.731161 14 Cl 2.709328 2.711693 3.970092 4.810656 4.453016 6 7 8 9 10 6 C 0.000000 7 H 1.119563 0.000000 8 C 2.452366 3.286711 0.000000 9 H 3.298630 3.923627 1.090329 0.000000 10 C 2.955211 4.006332 1.327782 2.176786 0.000000 11 H 4.034285 5.075979 2.113630 2.580426 1.079808 12 H 2.774712 3.893218 2.138282 3.146074 1.079365 13 O 1.417796 1.972175 1.387903 1.962101 2.439414 14 Cl 1.812694 2.396683 3.182036 4.082537 3.240495 11 12 13 14 11 H 0.000000 12 H 1.795744 0.000000 13 O 3.411608 2.806545 0.000000 14 Cl 4.187034 2.798602 2.640520 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733512 -1.300331 -0.364839 2 1 0 0.262472 -1.810308 -1.211041 3 6 0 2.052219 -1.301454 -0.181176 4 1 0 2.741392 -1.799799 -0.850935 5 1 0 2.542132 -0.795936 0.644675 6 6 0 -0.204049 -0.635637 0.595787 7 1 0 -0.389468 -1.234191 1.523566 8 6 0 0.556686 1.681413 0.337602 9 1 0 0.850165 2.457562 1.044908 10 6 0 0.501340 1.758342 -0.986793 11 1 0 0.757030 2.658258 -1.526015 12 1 0 0.190051 0.958255 -1.641001 13 8 0 0.244092 0.593902 1.141268 14 17 0 -1.808515 -0.376416 -0.206929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4969081 2.0417939 1.4665143 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.386137068708 -2.457269561778 -0.689446034793 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 0.496000569485 -3.420986655610 -2.288535393299 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 C3 Shell 3 SP 6 bf 6 - 9 3.878132804101 -2.459390936719 -0.342372912625 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 5.180479643539 -3.401126331268 -1.608033246348 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 H5 Shell 5 S 6 bf 11 - 11 4.803932954693 -1.504100228706 1.218258737012 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 -0.385597420004 -1.201179239994 1.125874325120 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 -0.735987030642 -2.332283414513 2.879122760012 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 1.051984996707 3.177411030769 0.637975878130 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 1.606578933045 4.644119939136 1.974589999293 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 C10 Shell 10 SP 6 bf 22 - 25 0.947394417479 3.322785567346 -1.864769168358 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 H11 Shell 11 S 6 bf 26 - 26 1.430579770831 5.023379501825 -2.883750232343 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 H12 Shell 12 S 6 bf 27 - 27 0.359143463559 1.810840328629 -3.101042701090 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 O13 Shell 13 SP 6 bf 28 - 31 0.461266566725 1.122312974944 2.156684487087 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom Cl14 Shell 14 SPD 6 bf 32 - 40 -3.417598355309 -0.711322829223 -0.391038726163 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3168742891 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888455. 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) = -0.357328179578E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14265 -1.04394 -0.99388 -0.97633 -0.89637 Alpha occ. eigenvalues -- -0.79901 -0.72270 -0.64930 -0.63039 -0.61893 Alpha occ. eigenvalues -- -0.55339 -0.54660 -0.50653 -0.48668 -0.47078 Alpha occ. eigenvalues -- -0.45874 -0.40935 -0.40453 -0.39765 -0.36097 Alpha virt. eigenvalues -- 0.00530 0.01868 0.03964 0.05381 0.11382 Alpha virt. eigenvalues -- 0.13190 0.16595 0.18329 0.18550 0.19564 Alpha virt. eigenvalues -- 0.19981 0.21062 0.21660 0.22397 0.24094 Alpha virt. eigenvalues -- 3.29278 3.29599 3.29771 3.32181 3.32196 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14265 -1.04394 -0.99388 -0.97633 -0.89637 1 1 C 1S 0.16298 0.49170 0.25048 -0.16524 0.03058 2 1PX -0.01330 0.03600 0.12277 -0.14565 0.23460 3 1PY 0.05951 0.02595 -0.01355 0.01936 -0.07376 4 1PZ 0.05717 0.07575 -0.02366 -0.00663 -0.09349 5 2 H 1S 0.04575 0.18138 0.09956 -0.04370 0.01769 6 3 C 1S 0.09390 0.36300 0.29764 -0.27011 0.33556 7 1PX -0.05204 -0.14980 -0.07581 0.05436 0.01626 8 1PY 0.01805 0.00291 -0.00089 0.00473 -0.02484 9 1PZ 0.00932 -0.00543 -0.02252 0.00803 -0.03722 10 4 H 1S 0.02354 0.12462 0.12057 -0.11048 0.17715 11 5 H 1S 0.04444 0.13280 0.11155 -0.10754 0.13661 12 6 C 1S 0.34149 0.38864 -0.14230 0.09842 -0.39368 13 1PX 0.08325 0.04191 0.06264 -0.16034 -0.03836 14 1PY 0.17586 -0.12628 -0.09564 -0.01219 0.01687 15 1PZ 0.03596 -0.07452 -0.11804 -0.06063 -0.07529 16 7 H 1S 0.11090 0.16570 -0.08293 0.02922 -0.20764 17 8 C 1S 0.27716 -0.25667 0.46052 0.20887 0.02117 18 1PX -0.05464 0.02186 0.02150 0.00019 -0.00699 19 1PY -0.18436 0.05337 0.06500 0.06159 -0.07208 20 1PZ 0.07334 -0.06394 -0.16498 -0.13366 0.24522 21 9 H 1S 0.08083 -0.11097 0.18248 0.07527 0.05878 22 10 C 1S 0.10763 -0.09773 0.46185 0.27297 -0.28280 23 1PX -0.00846 -0.00104 0.01495 0.00089 -0.00237 24 1PY -0.04275 -0.00333 0.00217 0.00686 -0.00953 25 1PZ 0.07381 -0.07288 0.15113 0.07381 0.00296 26 11 H 1S 0.01990 -0.03058 0.17949 0.11062 -0.13539 27 12 H 1S 0.05230 -0.01354 0.16872 0.10280 -0.12725 28 13 O 1S 0.75274 -0.27115 -0.23234 -0.18904 0.13870 29 1PX -0.02057 -0.04980 0.09376 -0.03069 0.10770 30 1PY -0.03796 -0.22740 0.20779 0.03893 0.31732 31 1PZ -0.21175 0.03995 -0.07132 -0.04000 0.02938 32 14 Cl 1S 0.10638 0.28205 -0.21492 0.76196 0.47934 33 1PX 0.08445 0.11676 -0.03742 0.10999 -0.09956 34 1PY 0.00823 -0.04113 0.00818 -0.01964 0.01168 35 1PZ 0.03768 0.04477 -0.04812 0.05152 -0.05112 36 1D 0 -0.00773 -0.00620 -0.00663 -0.00167 0.00302 37 1D+1 0.01835 0.00825 -0.01282 0.00231 -0.01318 38 1D-1 0.00359 -0.00445 -0.00105 -0.00287 0.00515 39 1D+2 0.01819 0.01606 -0.00244 0.00175 -0.01276 40 1D-2 0.00778 -0.01665 0.00320 0.00166 0.00354 6 7 8 9 10 O O O O O Eigenvalues -- -0.79901 -0.72270 -0.64930 -0.63039 -0.61893 1 1 C 1S 0.29492 -0.27881 0.10068 0.05360 0.07665 2 1PX -0.26645 0.05394 0.06075 0.11273 0.15226 3 1PY -0.01269 0.06128 -0.20537 0.18298 -0.07903 4 1PZ -0.01244 0.20593 -0.11047 0.30692 -0.22098 5 2 H 1S 0.20463 -0.25443 0.14389 -0.21198 0.12324 6 3 C 1S -0.30741 0.19704 -0.05478 -0.07765 -0.04628 7 1PX -0.17945 0.23648 -0.13675 -0.25253 -0.16953 8 1PY -0.00673 0.03212 -0.12092 0.18029 -0.09073 9 1PZ -0.02055 0.12509 -0.10899 0.24475 -0.21523 10 4 H 1S -0.19918 0.13219 -0.00747 -0.29486 0.01603 11 5 H 1S -0.19861 0.22255 -0.15034 0.06016 -0.20675 12 6 C 1S 0.12092 0.24900 -0.04517 -0.07474 -0.08382 13 1PX 0.01346 -0.12061 -0.04166 0.42771 0.01877 14 1PY -0.23421 -0.08908 -0.15887 -0.02282 0.35048 15 1PZ -0.22828 0.18775 0.30438 0.01964 0.06857 16 7 H 1S 0.02170 0.25347 0.20308 -0.07507 -0.13561 17 8 C 1S 0.20525 0.28318 0.02546 0.03702 0.15090 18 1PX 0.01398 0.05974 0.11108 0.16091 -0.01808 19 1PY -0.01965 0.17977 0.34196 0.05522 0.14071 20 1PZ 0.25605 0.10514 0.12190 -0.04921 -0.23913 21 9 H 1S 0.17882 0.26379 0.24282 0.05125 0.03387 22 10 C 1S -0.30089 -0.21408 0.07417 -0.02837 -0.14944 23 1PX 0.00246 0.03890 0.08199 0.08388 0.01385 24 1PY -0.02053 0.07625 0.27607 0.04939 0.02695 25 1PZ 0.12090 0.25461 -0.08697 0.08582 0.42297 26 11 H 1S -0.18352 -0.13732 0.21549 -0.00501 -0.19940 27 12 H 1S -0.16481 -0.23718 -0.06979 -0.08781 -0.24764 28 13 O 1S -0.10211 -0.16636 0.22655 -0.00091 -0.08222 29 1PX 0.12894 -0.03202 -0.00930 0.30837 -0.24295 30 1PY 0.33001 0.00154 -0.06120 -0.22557 -0.33227 31 1PZ -0.07690 -0.00662 0.49110 0.01223 -0.15523 32 14 Cl 1S -0.10092 -0.07470 0.05104 0.14458 0.01963 33 1PX 0.08882 0.06516 -0.15258 -0.31694 -0.04299 34 1PY -0.06623 -0.03337 -0.05942 0.04960 0.10866 35 1PZ -0.00459 0.12732 0.01817 -0.18219 0.00373 36 1D 0 -0.00827 0.00487 0.00873 0.00015 0.00076 37 1D+1 -0.00148 0.01724 0.00297 -0.00876 0.00138 38 1D-1 -0.00002 -0.00409 -0.00122 -0.00039 0.00782 39 1D+2 0.00622 0.00100 -0.00756 -0.00482 0.00042 40 1D-2 -0.01353 -0.00292 -0.00752 0.00179 0.00757 11 12 13 14 15 O O O O O Eigenvalues -- -0.55339 -0.54660 -0.50653 -0.48668 -0.47078 1 1 C 1S 0.00715 -0.04031 0.08099 -0.00789 -0.03898 2 1PX -0.40632 -0.20009 -0.17873 0.03835 0.18296 3 1PY 0.07868 -0.16250 -0.10252 -0.07108 0.06036 4 1PZ -0.12912 -0.08708 -0.05339 0.12671 -0.17101 5 2 H 1S 0.17450 0.14066 0.17519 -0.07388 0.00289 6 3 C 1S 0.00523 -0.02273 0.00378 0.01076 0.02015 7 1PX 0.41918 0.25653 0.06721 -0.04511 -0.14336 8 1PY 0.03551 -0.17663 0.20673 -0.12188 0.17366 9 1PZ 0.00366 -0.13990 0.41568 -0.02525 0.01366 10 4 H 1S 0.18403 0.22551 -0.22923 0.03857 -0.13245 11 5 H 1S 0.15665 -0.04945 0.32738 -0.07119 0.04173 12 6 C 1S 0.00568 -0.00564 -0.11716 0.00585 -0.04580 13 1PX 0.17100 0.13561 -0.07699 -0.05286 -0.31483 14 1PY 0.16219 -0.25543 -0.09926 -0.11199 0.07746 15 1PZ -0.30515 0.21713 -0.02718 -0.05638 -0.08329 16 7 H 1S -0.26707 0.21051 -0.02736 0.01495 -0.06274 17 8 C 1S -0.01688 0.03625 -0.01745 -0.07852 -0.01527 18 1PX 0.17011 0.11219 -0.19676 -0.06527 0.36493 19 1PY 0.19585 -0.22447 0.03696 -0.24160 -0.07704 20 1PZ 0.05070 -0.22928 -0.27749 -0.18323 -0.11623 21 9 H 1S 0.14508 -0.18267 -0.17053 -0.31381 -0.03339 22 10 C 1S -0.03235 0.01579 0.02664 0.02270 0.01379 23 1PX 0.12949 0.03174 -0.09094 0.20302 0.24365 24 1PY 0.24653 -0.25791 -0.00095 0.53863 -0.12750 25 1PZ -0.03369 0.22273 0.30458 0.13925 0.08597 26 11 H 1S 0.15251 -0.21131 -0.11492 0.32343 -0.06256 27 12 H 1S -0.12914 0.02578 -0.09947 -0.39361 -0.00874 28 13 O 1S 0.06072 0.03391 0.16965 0.03596 0.08692 29 1PX 0.13849 0.38640 -0.27699 0.07612 0.41554 30 1PY -0.24047 -0.07875 0.11138 0.16644 -0.11867 31 1PZ 0.02095 0.03259 0.33468 -0.20875 0.20404 32 14 Cl 1S -0.00337 0.05982 0.00087 -0.00921 -0.07106 33 1PX 0.09613 -0.25102 -0.00304 -0.01303 0.39989 34 1PY -0.01065 -0.09879 -0.06431 -0.15536 -0.16454 35 1PZ -0.15672 -0.10916 -0.03550 0.12042 0.27249 36 1D 0 -0.00683 0.00191 -0.00036 -0.00089 0.00148 37 1D+1 -0.00686 -0.00529 -0.00121 0.00457 0.00118 38 1D-1 0.00527 -0.00492 0.00307 0.00021 -0.00308 39 1D+2 0.00652 -0.00507 -0.00303 -0.00175 0.00365 40 1D-2 -0.00420 -0.00666 -0.00194 -0.00466 -0.00443 16 17 18 19 20 O O O O O Eigenvalues -- -0.45874 -0.40935 -0.40453 -0.39765 -0.36097 1 1 C 1S -0.00950 0.01030 0.06974 0.04287 0.03734 2 1PX 0.02811 -0.04706 -0.09204 -0.09750 -0.05747 3 1PY 0.23824 -0.34723 0.37346 -0.23274 0.03110 4 1PZ 0.31453 0.21544 -0.12960 0.26677 0.08489 5 2 H 1S -0.29852 0.00767 -0.01038 -0.03290 -0.02966 6 3 C 1S 0.02178 -0.00252 -0.01818 -0.00439 -0.00217 7 1PX -0.02492 -0.02231 0.09839 0.00624 0.01817 8 1PY -0.16149 -0.33634 0.29124 -0.32578 -0.02768 9 1PZ -0.28242 0.22183 -0.24099 0.17311 -0.00287 10 4 H 1S 0.20346 0.00150 0.06012 0.04129 0.02545 11 5 H 1S -0.24121 0.00303 -0.01606 -0.02199 -0.01506 12 6 C 1S 0.03783 -0.00355 0.02918 -0.03922 0.02079 13 1PX 0.07037 -0.03088 0.06766 0.05334 0.01524 14 1PY -0.12157 0.00786 -0.07145 0.08672 -0.01184 15 1PZ -0.29505 -0.04067 -0.04538 -0.18788 -0.02368 16 7 H 1S -0.13901 -0.03260 0.01404 -0.23298 -0.00429 17 8 C 1S -0.03135 -0.01030 -0.01872 -0.00002 -0.00170 18 1PX -0.09591 0.06602 -0.04438 0.02942 0.42829 19 1PY 0.11590 -0.02566 -0.01762 0.09619 -0.13932 20 1PZ -0.16031 -0.02739 -0.04051 0.00803 -0.02562 21 9 H 1S -0.05523 -0.02193 -0.05793 0.07896 -0.00246 22 10 C 1S 0.02931 0.00616 0.01066 0.01832 0.00347 23 1PX -0.10085 0.02915 -0.00470 -0.03751 0.65014 24 1PY -0.06097 0.00110 0.03643 -0.13105 -0.21410 25 1PZ 0.18240 0.02428 0.05155 -0.03701 -0.04097 26 11 H 1S -0.11238 0.00080 0.00994 -0.07463 -0.00190 27 12 H 1S -0.00486 -0.01401 -0.03645 0.08537 -0.00203 28 13 O 1S 0.16740 0.01656 0.02111 0.03280 0.00367 29 1PX -0.06169 0.15084 0.01617 -0.05157 -0.49487 30 1PY 0.07404 -0.00276 0.11121 -0.10527 0.16955 31 1PZ 0.42575 0.07787 0.15521 -0.00328 0.03879 32 14 Cl 1S -0.01552 -0.00627 0.01043 -0.00742 0.00848 33 1PX 0.21975 0.23303 -0.30668 -0.26402 -0.13689 34 1PY -0.06964 0.75493 0.44165 -0.34725 0.05330 35 1PZ -0.18775 0.05158 0.56670 0.60635 -0.11096 36 1D 0 -0.00392 0.00014 -0.00048 -0.00329 0.00134 37 1D+1 -0.00025 0.00043 -0.00182 -0.00215 0.00352 38 1D-1 -0.00080 -0.00043 -0.00034 0.00101 0.00359 39 1D+2 0.00223 0.00026 0.00199 0.00060 0.00254 40 1D-2 0.00002 -0.00185 -0.00092 0.00185 -0.00036 21 22 23 24 25 V V V V V Eigenvalues -- 0.00530 0.01868 0.03964 0.05381 0.11382 1 1 C 1S 0.02473 0.01824 0.04826 -0.01662 -0.29187 2 1PX -0.04809 0.02393 -0.03674 -0.00030 0.37455 3 1PY -0.38587 0.33881 0.06199 -0.24861 -0.28620 4 1PZ 0.28713 -0.19781 0.03468 0.13649 -0.35027 5 2 H 1S 0.01341 0.05319 0.02563 0.05126 0.00048 6 3 C 1S -0.02924 -0.04039 -0.02524 -0.01149 -0.00923 7 1PX 0.07829 0.02243 0.02625 0.02022 0.07252 8 1PY 0.46203 -0.33641 -0.02440 0.17498 -0.02653 9 1PZ -0.30099 0.22470 0.01740 -0.11994 -0.04992 10 4 H 1S 0.01593 0.01947 0.02402 0.00034 -0.16656 11 5 H 1S -0.00412 -0.00987 -0.01026 0.00615 0.06924 12 6 C 1S -0.24127 -0.14359 -0.08606 0.28933 0.36347 13 1PX 0.31691 0.46771 0.22023 0.05639 0.44456 14 1PY -0.18742 0.07462 0.08308 0.48170 -0.11736 15 1PZ 0.17181 0.26056 0.17123 0.06846 -0.32827 16 7 H 1S -0.04395 0.06582 -0.00217 -0.12949 0.02037 17 8 C 1S -0.00680 0.06226 0.06250 0.18613 -0.08974 18 1PX -0.09617 -0.28585 0.59694 -0.20188 0.09567 19 1PY 0.06761 -0.04235 -0.30866 -0.31564 0.11555 20 1PZ -0.01086 0.07814 0.01291 0.19065 -0.04225 21 9 H 1S 0.03241 -0.04047 -0.03194 -0.10827 -0.02544 22 10 C 1S -0.00057 -0.00722 -0.01009 0.00692 0.03014 23 1PX 0.11720 0.25192 -0.54445 0.07927 -0.02763 24 1PY -0.05400 -0.06555 0.18391 -0.02552 0.01616 25 1PZ -0.03140 -0.01267 0.02853 0.00170 0.03746 26 11 H 1S -0.01216 0.03353 0.02934 0.08790 -0.04069 27 12 H 1S 0.00372 -0.01805 -0.01029 -0.05313 0.02190 28 13 O 1S 0.03356 -0.10585 -0.07507 -0.24463 0.03029 29 1PX -0.08914 -0.00139 -0.21422 0.10987 -0.04129 30 1PY -0.06687 0.05742 0.08396 0.07512 0.18323 31 1PZ -0.13286 0.11642 0.10409 0.43985 0.01297 32 14 Cl 1S 0.03793 0.04018 0.02046 -0.01328 0.00143 33 1PX 0.36530 0.35542 0.16799 -0.10807 -0.00331 34 1PY -0.03097 -0.08196 -0.04869 -0.05838 0.00176 35 1PZ 0.16997 0.17717 0.07912 -0.06071 0.04774 36 1D 0 0.00273 0.00383 0.00275 -0.00054 -0.00424 37 1D+1 -0.00895 -0.01135 -0.00498 0.00583 0.00026 38 1D-1 0.00140 0.00330 0.00166 0.00294 -0.00060 39 1D+2 -0.01238 -0.00897 -0.00509 0.00531 0.00357 40 1D-2 0.00126 0.00511 0.00397 0.00359 -0.00014 26 27 28 29 30 V V V V V Eigenvalues -- 0.13190 0.16595 0.18329 0.18550 0.19564 1 1 C 1S 0.07652 0.05706 0.01266 -0.03334 0.50951 2 1PX -0.06797 -0.02508 0.36715 -0.31521 0.24631 3 1PY 0.01085 -0.09431 0.10681 -0.07288 -0.02733 4 1PZ 0.16915 -0.02316 0.21757 -0.15805 -0.02193 5 2 H 1S 0.07168 -0.14417 0.37853 -0.26270 -0.31675 6 3 C 1S -0.02518 -0.01928 -0.08781 0.06884 -0.24106 7 1PX 0.01989 0.01673 0.31008 -0.28298 0.49143 8 1PY 0.05601 0.00392 0.10809 -0.08349 -0.19096 9 1PZ 0.00611 -0.04535 0.20768 -0.16323 -0.21053 10 4 H 1S 0.06054 -0.02431 0.06488 -0.02485 -0.32542 11 5 H 1S -0.03603 0.04478 -0.29876 0.24532 0.23602 12 6 C 1S -0.01321 -0.34189 0.01598 0.05510 -0.00502 13 1PX 0.05640 0.06204 -0.03861 0.04797 -0.10120 14 1PY 0.48787 0.20805 -0.00206 0.05096 0.02607 15 1PZ 0.09816 -0.46608 -0.02865 0.12672 0.11129 16 7 H 1S 0.26198 0.68822 0.00331 -0.08248 -0.06815 17 8 C 1S -0.24626 0.04515 -0.32187 -0.44704 -0.03637 18 1PX 0.13410 -0.06017 -0.06505 -0.05132 0.00084 19 1PY 0.44678 -0.17856 -0.20196 -0.17424 0.01448 20 1PZ -0.11186 -0.01893 -0.05972 0.00125 0.04148 21 9 H 1S -0.13142 0.12666 0.43253 0.45759 -0.00698 22 10 C 1S 0.06698 -0.03797 0.11184 0.18771 0.02948 23 1PX 0.02322 -0.01725 -0.02814 -0.02423 0.00457 24 1PY 0.04916 -0.04658 -0.10107 -0.10882 -0.00289 25 1PZ 0.08490 -0.04330 0.14073 0.25172 0.04798 26 11 H 1S -0.14173 0.08148 0.08719 0.08153 0.00018 27 12 H 1S 0.09555 -0.07223 -0.12977 -0.12066 0.01013 28 13 O 1S 0.02137 -0.02363 -0.00543 -0.02478 -0.00374 29 1PX 0.17328 -0.04628 0.01161 0.03193 0.02269 30 1PY 0.47675 -0.15327 0.02566 0.11371 0.00610 31 1PZ -0.12331 0.08472 -0.00520 -0.02750 -0.02104 32 14 Cl 1S 0.00084 0.00087 -0.00350 0.00341 -0.00062 33 1PX 0.00441 -0.01250 -0.01726 0.01664 0.00510 34 1PY -0.04347 -0.01212 0.00259 -0.01111 -0.00879 35 1PZ -0.00643 0.02019 -0.00931 0.00113 -0.02131 36 1D 0 0.00210 -0.00042 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0.01670 15 1PZ -0.08395 -0.00743 -0.05312 0.02382 0.02865 16 7 H 1S 0.06191 -0.03569 0.03027 -0.01527 -0.01884 17 8 C 1S -0.14937 0.00122 0.00753 0.06187 -0.00758 18 1PX 0.05747 0.00102 -0.00332 0.07723 -0.03513 19 1PY 0.05631 0.00697 -0.00421 0.23710 -0.05519 20 1PZ 0.63332 -0.00872 0.01898 0.00339 -0.24893 21 9 H 1S -0.28106 -0.00185 -0.01134 -0.18387 0.13916 22 10 C 1S 0.17953 0.00368 -0.01701 -0.12663 -0.58115 23 1PX 0.03866 -0.00146 0.00512 -0.18857 0.04963 24 1PY 0.01065 -0.00003 0.01351 -0.57892 0.08126 25 1PZ 0.56923 -0.01122 0.02130 0.01218 0.23479 26 11 H 1S 0.11919 -0.00822 0.01032 0.59993 0.40299 27 12 H 1S 0.23493 -0.00752 0.03192 -0.38077 0.58524 28 13 O 1S -0.02567 0.00268 0.00461 0.03287 0.00800 29 1PX -0.05675 -0.00152 -0.01906 0.01687 0.01966 30 1PY -0.16079 0.01067 -0.02843 0.05776 0.05481 31 1PZ -0.03513 0.00128 -0.00007 -0.04590 0.01675 32 14 Cl 1S -0.00039 -0.00064 -0.00204 0.00074 -0.00151 33 1PX -0.00390 -0.00154 -0.01044 0.00397 -0.00838 34 1PY 0.00557 -0.00278 0.00662 0.00204 -0.00977 35 1PZ 0.00772 -0.00717 0.00196 -0.00437 0.00791 36 1D 0 0.00016 -0.00049 0.00046 -0.00068 0.00069 37 1D+1 -0.00206 0.00192 -0.00103 0.00151 -0.00253 38 1D-1 -0.00121 -0.00095 0.00077 0.00072 -0.00146 39 1D+2 -0.00021 0.00128 -0.00089 -0.00026 0.00103 40 1D-2 -0.00014 0.00059 -0.00050 -0.00037 0.00149 36 37 38 39 40 V V V V V Eigenvalues -- 3.29278 3.29599 3.29771 3.32181 3.32196 1 1 C 1S -0.00768 0.01029 0.00486 -0.00251 -0.00268 2 1PX 0.00395 -0.00588 -0.00477 0.00103 0.00263 3 1PY -0.00110 0.00422 -0.00251 -0.00251 0.00118 4 1PZ -0.00372 -0.00209 -0.00076 0.00191 0.00122 5 2 H 1S 0.00049 0.00594 0.00612 -0.00153 -0.00616 6 3 C 1S -0.00129 0.00146 0.00035 -0.00035 -0.00019 7 1PX 0.00115 -0.00128 -0.00036 0.00030 0.00019 8 1PY -0.00015 0.00034 -0.00029 -0.00010 0.00014 9 1PZ -0.00041 -0.00015 -0.00017 0.00014 0.00007 10 4 H 1S -0.00015 0.00027 0.00010 -0.00009 -0.00006 11 5 H 1S -0.00058 0.00044 -0.00016 -0.00005 0.00003 12 6 C 1S -0.04071 0.00794 -0.00962 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0.00000 0.92758 19 1PY 0.00000 0.00000 0.00000 0.84003 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94760 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84356 22 10 C 1S 0.00000 1.11601 23 1PX 0.00000 0.00000 1.15506 24 1PY 0.00000 0.00000 0.00000 1.17866 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.04438 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.82162 27 12 H 1S 0.00000 0.81308 28 13 O 1S 0.00000 0.00000 1.83517 29 1PX 0.00000 0.00000 0.00000 1.78829 30 1PY 0.00000 0.00000 0.00000 0.00000 1.29676 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.47403 32 14 Cl 1S 0.00000 1.99263 33 1PX 0.00000 0.00000 1.39865 34 1PY 0.00000 0.00000 0.00000 1.96822 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.85260 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D 0 0.00081 37 1D+1 0.00000 0.00251 38 1D-1 0.00000 0.00000 0.00047 39 1D+2 0.00000 0.00000 0.00000 0.00198 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00157 Gross orbital populations: 1 1 1 C 1S 1.12203 2 1PX 1.00518 3 1PY 1.03953 4 1PZ 1.05813 5 2 H 1S 0.82441 6 3 C 1S 1.12231 7 1PX 1.02650 8 1PY 1.01707 9 1PZ 1.09295 10 4 H 1S 0.84455 11 5 H 1S 0.84069 12 6 C 1S 1.12808 13 1PX 0.81714 14 1PY 0.83078 15 1PZ 0.98594 16 7 H 1S 0.83203 17 8 C 1S 1.11141 18 1PX 0.92758 19 1PY 0.84003 20 1PZ 0.94760 21 9 H 1S 0.84356 22 10 C 1S 1.11601 23 1PX 1.15506 24 1PY 1.17866 25 1PZ 1.04438 26 11 H 1S 0.82162 27 12 H 1S 0.81308 28 13 O 1S 1.83517 29 1PX 1.78829 30 1PY 1.29676 31 1PZ 1.47403 32 14 Cl 1S 1.99263 33 1PX 1.39865 34 1PY 1.96822 35 1PZ 1.85260 36 1D 0 0.00081 37 1D+1 0.00251 38 1D-1 0.00047 39 1D+2 0.00198 40 1D-2 0.00157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.224870 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.824406 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.258826 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.844549 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840695 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.761938 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832032 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.826623 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843558 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.494115 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.821623 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813084 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 O 6.394248 0.000000 14 Cl 0.000000 7.219434 Mulliken charges: 1 1 C -0.224870 2 H 0.175594 3 C -0.258826 4 H 0.155451 5 H 0.159305 6 C 0.238062 7 H 0.167968 8 C 0.173377 9 H 0.156442 10 C -0.494115 11 H 0.178377 12 H 0.186916 13 O -0.394248 14 Cl -0.219434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049276 3 C 0.055930 6 C 0.406031 8 C 0.329819 10 C -0.128822 13 O -0.394248 14 Cl -0.219434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3277 Y= -0.6405 Z= -0.0015 Tot= 2.4142 N-N= 1.873168742891D+02 E-N=-3.264456528495D+02 KE=-2.212213607023D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.142654 -0.933901 2 O -1.043939 -0.942444 3 O -0.993885 -0.926378 4 O -0.976333 -0.695563 5 O -0.896369 -0.746590 6 O -0.799009 -0.735686 7 O -0.722701 -0.710304 8 O -0.649300 -0.553660 9 O -0.630389 -0.530606 10 O -0.618934 -0.526537 11 O -0.553386 -0.487599 12 O -0.546596 -0.466576 13 O -0.506525 -0.440880 14 O -0.486681 -0.472163 15 O -0.470779 -0.349084 16 O -0.458737 -0.385136 17 O -0.409355 -0.286412 18 O -0.404526 -0.281409 19 O -0.397648 -0.294257 20 O -0.360967 -0.295883 21 V 0.005297 -0.221958 22 V 0.018682 -0.208719 23 V 0.039640 -0.217005 24 V 0.053806 -0.166716 25 V 0.113822 -0.184098 26 V 0.131903 -0.107324 27 V 0.165948 -0.231642 28 V 0.183290 -0.218950 29 V 0.185497 -0.209848 30 V 0.195643 -0.199035 31 V 0.199805 -0.138945 32 V 0.210622 -0.228431 33 V 0.216596 -0.223706 34 V 0.223968 -0.210949 35 V 0.240942 -0.237102 36 V 3.292781 3.204773 37 V 3.295988 3.201664 38 V 3.297707 3.202039 39 V 3.321812 3.202523 40 V 3.321964 3.202784 Total kinetic energy from orbitals=-2.212213607023D+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 0.000356136 -0.000332884 0.000299810 2 1 0.000258470 0.000237860 0.000406170 3 6 -0.000389113 0.000413982 -0.000303137 4 1 -0.000000657 0.000062537 0.000026352 5 1 -0.000287429 -0.000209982 -0.000405314 6 6 -0.000042059 -0.000081704 0.000016408 7 1 0.000002604 0.000012198 -0.000024401 8 6 -0.000036386 -0.000036648 0.000030948 9 1 -0.000004439 -0.000002989 -0.000000342 10 6 -0.000050879 -0.000039013 0.000032593 11 1 -0.000014073 -0.000005919 0.000007697 12 1 0.000004283 -0.000000847 0.000001621 13 8 -0.000000495 -0.000067656 0.000060796 14 17 0.000204036 0.000051066 -0.000149200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413982 RMS 0.000183844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938554 RMS 0.000198947 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00794 0.01456 0.01743 0.01852 0.02749 Eigenvalues --- 0.02996 0.02996 0.03044 0.03045 0.06696 Eigenvalues --- 0.07501 0.12968 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20757 0.22000 Eigenvalues --- 0.22001 0.23493 0.25000 0.25142 0.31608 Eigenvalues --- 0.32601 0.34293 0.34775 0.35377 0.35690 Eigenvalues --- 0.36018 0.36071 0.42794 0.47685 0.59168 Eigenvalues --- 0.60033 RFO step: Lambda=-2.48585765D-05 EMin= 7.93998396D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01361727 RMS(Int)= 0.00006121 Iteration 2 RMS(Cart)= 0.00008848 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06838 -0.00053 0.00000 -0.00155 -0.00155 2.06683 R2 2.51605 -0.00094 0.00000 -0.00159 -0.00159 2.51446 R3 2.83058 -0.00018 0.00000 -0.00055 -0.00055 2.83003 R4 2.04570 -0.00006 0.00000 -0.00017 -0.00017 2.04553 R5 2.05067 -0.00053 0.00000 -0.00150 -0.00150 2.04918 R6 2.11567 -0.00002 0.00000 -0.00007 -0.00007 2.11559 R7 2.67925 -0.00016 0.00000 -0.00038 -0.00038 2.67887 R8 3.42549 -0.00002 0.00000 -0.00009 -0.00009 3.42540 R9 2.06042 0.00000 0.00000 -0.00001 -0.00001 2.06041 R10 2.50914 -0.00003 0.00000 -0.00005 -0.00005 2.50910 R11 2.62276 -0.00014 0.00000 -0.00030 -0.00030 2.62246 R12 2.04054 -0.00002 0.00000 -0.00005 -0.00005 2.04050 R13 2.03970 0.00000 0.00000 -0.00001 -0.00001 2.03970 A1 2.13234 -0.00009 0.00000 -0.00043 -0.00043 2.13191 A2 2.01884 0.00000 0.00000 0.00011 0.00010 2.01894 A3 2.13158 0.00010 0.00000 0.00048 0.00047 2.13205 A4 2.14788 0.00009 0.00000 0.00058 0.00058 2.14846 A5 2.15524 -0.00013 0.00000 -0.00079 -0.00079 2.15445 A6 1.98001 0.00003 0.00000 0.00019 0.00019 1.98019 A7 1.98000 0.00011 0.00000 0.00117 0.00117 1.98117 A8 2.01943 -0.00009 0.00000 -0.00095 -0.00095 2.01847 A9 1.91079 -0.00011 0.00000 -0.00093 -0.00093 1.90986 A10 1.76926 -0.00002 0.00000 -0.00014 -0.00014 1.76911 A11 1.87217 0.00016 0.00000 0.00206 0.00206 1.87423 A12 1.90301 -0.00003 0.00000 -0.00095 -0.00095 1.90205 A13 2.23576 0.00007 0.00000 0.00033 0.00033 2.23609 A14 1.81601 0.00007 0.00000 0.00030 0.00030 1.81631 A15 2.23139 -0.00014 0.00000 -0.00063 -0.00063 2.23076 A16 2.13709 0.00000 0.00000 0.00002 0.00002 2.13711 A17 2.18173 0.00000 0.00000 -0.00001 -0.00001 2.18173 A18 1.96426 0.00000 0.00000 -0.00001 -0.00001 1.96425 A19 2.12696 -0.00033 0.00000 -0.00133 -0.00133 2.12562 D1 0.00267 -0.00005 0.00000 -0.00281 -0.00281 -0.00014 D2 3.13184 -0.00012 0.00000 -0.00512 -0.00512 3.12671 D3 3.11165 0.00006 0.00000 0.00330 0.00330 3.11495 D4 -0.04237 -0.00001 0.00000 0.00099 0.00099 -0.04138 D5 1.75068 -0.00003 0.00000 -0.01522 -0.01522 1.73546 D6 -2.49801 -0.00004 0.00000 -0.01521 -0.01521 -2.51322 D7 -0.33980 -0.00023 0.00000 -0.01795 -0.01795 -0.35775 D8 -1.36029 -0.00013 0.00000 -0.02095 -0.02095 -1.38124 D9 0.67422 -0.00014 0.00000 -0.02094 -0.02094 0.65327 D10 2.83242 -0.00033 0.00000 -0.02368 -0.02368 2.80874 D11 1.03055 -0.00010 0.00000 -0.00102 -0.00102 1.02953 D12 -3.10279 -0.00002 0.00000 -0.00019 -0.00019 -3.10299 D13 -1.13172 0.00013 0.00000 0.00169 0.00169 -1.13003 D14 -0.00238 0.00000 0.00000 -0.00002 -0.00002 -0.00240 D15 -3.12731 0.00000 0.00000 -0.00001 -0.00001 -3.12732 D16 3.13050 -0.00001 0.00000 -0.00023 -0.00023 3.13027 D17 0.00557 -0.00001 0.00000 -0.00022 -0.00022 0.00536 D18 3.12991 -0.00001 0.00000 -0.00025 -0.00025 3.12966 D19 -0.00461 0.00000 0.00000 -0.00008 -0.00008 -0.00469 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.045866 0.001800 NO RMS Displacement 0.013619 0.001200 NO Predicted change in Energy=-1.245730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225582 -1.522359 0.315948 2 1 0 -0.311466 -2.152959 -0.398297 3 6 0 1.396936 -1.880556 0.835673 4 1 0 1.893036 -2.810680 0.589820 5 1 0 1.953505 -1.266123 1.534656 6 6 0 -0.458219 -0.245479 0.696419 7 1 0 -0.994588 -0.301213 1.677509 8 6 0 1.234502 1.343536 -0.089599 9 1 0 1.736631 2.194553 0.371312 10 6 0 1.383371 0.873261 -1.322326 11 1 0 2.060287 1.320170 -2.035062 12 1 0 0.848312 0.030214 -1.732209 13 8 0 0.393780 0.867820 0.906753 14 17 0 -1.684870 0.181479 -0.567982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093720 0.000000 3 C 1.330597 2.124975 0.000000 4 H 2.124895 2.503757 1.082446 0.000000 5 H 2.129935 3.106908 1.084378 1.811637 0.000000 6 C 1.497586 2.204182 2.476786 3.481382 2.749685 7 H 2.198604 2.864365 2.987038 3.977294 3.105271 8 C 3.065247 3.835464 3.358167 4.260609 3.156817 9 H 4.012701 4.867017 4.115525 5.012442 3.657415 10 C 3.124647 3.589472 3.498665 4.181804 3.614466 11 H 4.119874 4.512962 4.350379 4.897132 4.409444 12 H 2.644471 2.809030 3.247468 3.814964 3.684338 13 O 2.467852 3.365357 2.926593 3.984919 2.716748 14 Cl 2.708178 2.713786 3.964816 4.805719 4.444594 6 7 8 9 10 6 C 0.000000 7 H 1.119524 0.000000 8 C 2.451142 3.285835 0.000000 9 H 3.298002 3.923590 1.090323 0.000000 10 C 2.952688 4.004134 1.327756 2.176928 0.000000 11 H 4.031764 5.073886 2.113597 2.580685 1.079784 12 H 2.771510 3.890026 2.138253 3.146152 1.079361 13 O 1.417596 1.971870 1.387745 1.962184 2.438875 14 Cl 1.812644 2.398273 3.178358 4.079388 3.234456 11 12 13 14 11 H 0.000000 12 H 1.795714 0.000000 13 O 3.411178 2.805762 0.000000 14 Cl 4.180327 2.792009 2.639449 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711361 -1.315361 -0.357095 2 1 0 0.233904 -1.831111 -1.195104 3 6 0 2.030476 -1.318385 -0.182701 4 1 0 2.713911 -1.826179 -0.851096 5 1 0 2.526669 -0.803367 0.632422 6 6 0 -0.217582 -0.633729 0.599570 7 1 0 -0.416319 -1.226597 1.528195 8 6 0 0.584351 1.667580 0.336932 9 1 0 0.889299 2.441311 1.042020 10 6 0 0.533872 1.739799 -0.987898 11 1 0 0.806538 2.632813 -1.530219 12 1 0 0.210506 0.942436 -1.639562 13 8 0 0.250428 0.588826 1.143541 14 17 0 -1.813106 -0.345843 -0.211049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5110906 2.0414724 1.4722403 Standard basis: VSTO-6G (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4370296539 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000739 0.000744 0.007742 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888455. 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) = -0.357508582046E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9984 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 -0.000248999 -0.000016172 -0.000193048 2 1 -0.000156615 -0.000059391 0.000247644 3 6 0.000497496 -0.000047624 -0.000077154 4 1 0.000002351 -0.000048003 0.000066559 5 1 -0.000026160 -0.000045636 0.000012393 6 6 -0.000182631 -0.000043390 0.000070503 7 1 -0.000088565 -0.000049124 -0.000119091 8 6 0.000068515 0.000144154 -0.000006709 9 1 0.000003195 -0.000006112 -0.000021667 10 6 0.000040472 0.000036704 -0.000072579 11 1 -0.000005082 0.000000829 -0.000003453 12 1 0.000042285 0.000001957 -0.000058902 13 8 0.000072994 0.000111166 0.000239678 14 17 -0.000019257 0.000020641 -0.000084172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497496 RMS 0.000123592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562913 RMS 0.000157844 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.80D-05 DEPred=-1.25D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 5.0454D-01 1.4366D-01 Trust test= 1.45D+00 RLast= 4.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00205 0.01464 0.01852 0.01939 0.02749 Eigenvalues --- 0.02989 0.03043 0.03045 0.03097 0.06705 Eigenvalues --- 0.08306 0.12985 0.15941 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.20695 0.21885 Eigenvalues --- 0.22383 0.23634 0.25139 0.28258 0.31600 Eigenvalues --- 0.32901 0.34726 0.34777 0.35666 0.36017 Eigenvalues --- 0.36071 0.36762 0.44305 0.48670 0.59994 Eigenvalues --- 0.76572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.01799644D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81231 -0.81231 Iteration 1 RMS(Cart)= 0.03796164 RMS(Int)= 0.00071761 Iteration 2 RMS(Cart)= 0.00100364 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06683 -0.00005 -0.00126 -0.00177 -0.00303 2.06380 R2 2.51446 0.00046 -0.00129 -0.00015 -0.00144 2.51303 R3 2.83003 0.00020 -0.00045 0.00058 0.00013 2.83016 R4 2.04553 0.00003 -0.00014 -0.00003 -0.00016 2.04536 R5 2.04918 -0.00003 -0.00121 -0.00162 -0.00283 2.04634 R6 2.11559 -0.00006 -0.00006 -0.00041 -0.00047 2.11512 R7 2.67887 0.00037 -0.00031 0.00121 0.00090 2.67977 R8 3.42540 0.00008 -0.00008 0.00046 0.00038 3.42579 R9 2.06041 -0.00001 -0.00001 -0.00008 -0.00009 2.06032 R10 2.50910 0.00012 -0.00004 0.00031 0.00027 2.50937 R11 2.62246 0.00027 -0.00024 0.00073 0.00049 2.62294 R12 2.04050 0.00000 -0.00004 -0.00005 -0.00008 2.04041 R13 2.03970 0.00000 0.00000 -0.00001 -0.00001 2.03969 A1 2.13191 -0.00003 -0.00035 -0.00054 -0.00090 2.13101 A2 2.01894 -0.00017 0.00008 -0.00160 -0.00152 2.01742 A3 2.13205 0.00021 0.00039 0.00212 0.00250 2.13455 A4 2.14846 0.00003 0.00047 0.00096 0.00143 2.14989 A5 2.15445 0.00000 -0.00064 -0.00078 -0.00142 2.15303 A6 1.98019 -0.00003 0.00015 -0.00014 0.00001 1.98020 A7 1.98117 -0.00011 0.00095 -0.00060 0.00035 1.98152 A8 2.01847 0.00030 -0.00077 0.00190 0.00112 2.01960 A9 1.90986 -0.00008 -0.00076 -0.00104 -0.00180 1.90807 A10 1.76911 -0.00010 -0.00011 -0.00123 -0.00135 1.76777 A11 1.87423 0.00001 0.00167 0.00113 0.00280 1.87703 A12 1.90205 -0.00002 -0.00077 -0.00013 -0.00091 1.90115 A13 2.23609 -0.00015 0.00027 -0.00097 -0.00070 2.23539 A14 1.81631 -0.00011 0.00024 -0.00055 -0.00031 1.81600 A15 2.23076 0.00026 -0.00051 0.00151 0.00101 2.23177 A16 2.13711 -0.00004 0.00002 -0.00048 -0.00047 2.13664 A17 2.18173 0.00010 0.00000 0.00108 0.00107 2.18280 A18 1.96425 -0.00005 -0.00001 -0.00059 -0.00060 1.96365 A19 2.12562 0.00056 -0.00108 0.00278 0.00170 2.12732 D1 -0.00014 -0.00003 -0.00228 -0.00290 -0.00518 -0.00532 D2 3.12671 0.00007 -0.00416 0.00071 -0.00345 3.12326 D3 3.11495 -0.00010 0.00268 -0.00399 -0.00131 3.11365 D4 -0.04138 0.00000 0.00080 -0.00038 0.00043 -0.04095 D5 1.73546 -0.00020 -0.01236 -0.04853 -0.06089 1.67457 D6 -2.51322 -0.00020 -0.01236 -0.04923 -0.06159 -2.57481 D7 -0.35775 -0.00008 -0.01458 -0.04884 -0.06342 -0.42117 D8 -1.38124 -0.00014 -0.01702 -0.04752 -0.06453 -1.44577 D9 0.65327 -0.00014 -0.01701 -0.04822 -0.06524 0.58803 D10 2.80874 -0.00002 -0.01923 -0.04783 -0.06707 2.74168 D11 1.02953 0.00010 -0.00083 0.00639 0.00556 1.03509 D12 -3.10299 0.00005 -0.00016 0.00583 0.00567 -3.09732 D13 -1.13003 0.00000 0.00138 0.00648 0.00786 -1.12217 D14 -0.00240 0.00000 -0.00002 0.00006 0.00004 -0.00236 D15 -3.12732 0.00000 -0.00001 -0.00021 -0.00022 -3.12754 D16 3.13027 -0.00001 -0.00018 -0.00081 -0.00099 3.12929 D17 0.00536 -0.00001 -0.00018 -0.00108 -0.00125 0.00410 D18 3.12966 -0.00001 -0.00020 -0.00062 -0.00082 3.12885 D19 -0.00469 0.00000 -0.00007 0.00009 0.00002 -0.00467 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.141797 0.001800 NO RMS Displacement 0.037989 0.001200 NO Predicted change in Energy=-2.675319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209188 -1.529885 0.329718 2 1 0 -0.350574 -2.185977 -0.340303 3 6 0 1.404939 -1.861903 0.807639 4 1 0 1.898279 -2.796150 0.572475 5 1 0 1.984693 -1.220473 1.459620 6 6 0 -0.470962 -0.246824 0.695941 7 1 0 -1.018946 -0.293907 1.670759 8 6 0 1.236409 1.335711 -0.076961 9 1 0 1.736858 2.185184 0.388493 10 6 0 1.395562 0.865721 -1.308668 11 1 0 2.080449 1.311533 -2.014373 12 1 0 0.862811 0.024379 -1.724995 13 8 0 0.384607 0.863268 0.911866 14 17 0 -1.676516 0.180987 -0.588595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092117 0.000000 3 C 1.329836 2.122409 0.000000 4 H 2.124944 2.502561 1.082360 0.000000 5 H 2.127166 3.102482 1.082879 1.810318 0.000000 6 C 1.497655 2.201956 2.477894 3.482472 2.749808 7 H 2.198714 2.840954 3.013105 3.997204 3.150389 8 C 3.071191 3.871712 3.321996 4.234633 3.074913 9 H 4.017334 4.898527 4.082250 4.987343 3.578720 10 C 3.135397 3.646860 3.452358 4.147375 3.516063 11 H 4.131589 4.576566 4.300088 4.857780 4.299866 12 H 2.657969 2.876691 3.204090 3.782320 3.598618 13 O 2.469180 3.377324 2.911785 3.974635 2.683708 14 Cl 2.706707 2.724388 3.951991 4.794850 4.423091 6 7 8 9 10 6 C 0.000000 7 H 1.119274 0.000000 8 C 2.452939 3.285850 0.000000 9 H 3.299038 3.922315 1.090276 0.000000 10 C 2.956370 4.006441 1.327901 2.176654 0.000000 11 H 4.035340 5.075814 2.113422 2.579746 1.079740 12 H 2.777306 3.895313 2.138968 3.146406 1.079356 13 O 1.418071 1.971024 1.388002 1.962132 2.439837 14 Cl 1.812847 2.400543 3.174948 4.077087 3.228782 11 12 13 14 11 H 0.000000 12 H 1.795312 0.000000 13 O 3.411700 2.808104 0.000000 14 Cl 4.174418 2.786416 2.639152 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654240 -1.360111 -0.333821 2 1 0 0.155422 -1.909525 -1.135097 3 6 0 1.976453 -1.363251 -0.191673 4 1 0 2.641614 -1.907816 -0.849330 5 1 0 2.493188 -0.812978 0.584737 6 6 0 -0.250272 -0.627802 0.608809 7 1 0 -0.483259 -1.201667 1.541102 8 6 0 0.651679 1.637000 0.336653 9 1 0 0.985425 2.400571 1.039699 10 6 0 0.611085 1.705799 -0.988843 11 1 0 0.923999 2.584485 -1.532749 12 1 0 0.258214 0.920642 -1.640011 13 8 0 0.267760 0.577552 1.147039 14 17 0 -1.822106 -0.273173 -0.221848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278544 2.0420513 1.4794177 Standard basis: VSTO-6G (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.5592328834 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.001661 0.001460 0.018997 Ang= 2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888455. 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) = -0.357906916360E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9984 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 -0.000682075 0.000803289 -0.000385812 2 1 -0.000842245 -0.000471198 -0.000168856 3 6 0.001022941 -0.000704250 0.000118306 4 1 -0.000004219 -0.000104647 -0.000026078 5 1 0.000514754 0.000407692 0.000600318 6 6 0.000319380 0.000243103 -0.000273284 7 1 -0.000245858 -0.000143030 -0.000156041 8 6 -0.000163997 -0.000054882 -0.000129691 9 1 0.000002047 0.000005622 0.000021365 10 6 0.000017617 0.000086468 0.000148339 11 1 0.000025024 0.000026351 -0.000025110 12 1 -0.000002882 -0.000025829 0.000038901 13 8 0.000110217 0.000037334 0.000142804 14 17 -0.000070703 -0.000106021 0.000094840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022941 RMS 0.000347104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001727915 RMS 0.000333774 Search for a local minimum. Step number 3 out of a maximum of 61 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= -3.98D-05 DEPred=-2.68D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7115D-01 Trust test= 1.49D+00 RLast= 1.57D-01 DXMaxT set to 4.71D-01 ITU= 1 1 0 Eigenvalues --- 0.00079 0.01464 0.01857 0.02043 0.02751 Eigenvalues --- 0.03001 0.03044 0.03045 0.03101 0.06737 Eigenvalues --- 0.08765 0.13035 0.15950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16088 0.16695 0.20687 0.21897 Eigenvalues --- 0.22406 0.23680 0.25152 0.28715 0.31611 Eigenvalues --- 0.33627 0.34767 0.34778 0.35697 0.36017 Eigenvalues --- 0.36071 0.40352 0.44302 0.49408 0.60494 Eigenvalues --- 0.97550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.01484377D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83733 -0.65669 -0.18064 Iteration 1 RMS(Cart)= 0.06165760 RMS(Int)= 0.00186514 Iteration 2 RMS(Cart)= 0.00257691 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 0.00082 -0.00282 0.00106 -0.00175 2.06205 R2 2.51303 0.00173 -0.00149 0.00159 0.00010 2.51312 R3 2.83016 0.00003 0.00001 -0.00105 -0.00104 2.82912 R4 2.04536 0.00009 -0.00017 0.00010 -0.00007 2.04529 R5 2.04634 0.00088 -0.00264 0.00130 -0.00135 2.04500 R6 2.11512 -0.00001 -0.00041 -0.00013 -0.00054 2.11458 R7 2.67977 0.00008 0.00068 -0.00064 0.00005 2.67981 R8 3.42579 -0.00005 0.00030 -0.00055 -0.00025 3.42554 R9 2.06032 0.00001 -0.00008 0.00005 -0.00002 2.06030 R10 2.50937 -0.00018 0.00022 -0.00062 -0.00040 2.50897 R11 2.62294 -0.00010 0.00035 -0.00105 -0.00070 2.62224 R12 2.04041 0.00004 -0.00008 0.00011 0.00003 2.04044 R13 2.03969 0.00001 -0.00001 0.00002 0.00001 2.03970 A1 2.13101 0.00016 -0.00083 0.00117 0.00033 2.13134 A2 2.01742 -0.00050 -0.00126 -0.00422 -0.00548 2.01194 A3 2.13455 0.00033 0.00218 0.00294 0.00512 2.13967 A4 2.14989 -0.00014 0.00130 -0.00039 0.00090 2.15079 A5 2.15303 0.00018 -0.00133 0.00044 -0.00089 2.15214 A6 1.98020 -0.00004 0.00004 -0.00004 0.00000 1.98020 A7 1.98152 -0.00025 0.00051 -0.00104 -0.00053 1.98099 A8 2.01960 0.00049 0.00077 0.00264 0.00341 2.02300 A9 1.90807 -0.00016 -0.00167 -0.00212 -0.00379 1.90427 A10 1.76777 -0.00005 -0.00115 0.00049 -0.00066 1.76710 A11 1.87703 -0.00012 0.00272 -0.00048 0.00223 1.87927 A12 1.90115 0.00006 -0.00093 0.00059 -0.00034 1.90081 A13 2.23539 -0.00002 -0.00053 0.00073 0.00020 2.23559 A14 1.81600 -0.00005 -0.00021 0.00026 0.00005 1.81605 A15 2.23177 0.00007 0.00073 -0.00098 -0.00025 2.23152 A16 2.13664 0.00002 -0.00039 0.00028 -0.00011 2.13653 A17 2.18280 -0.00005 0.00090 -0.00065 0.00025 2.18304 A18 1.96365 0.00003 -0.00050 0.00038 -0.00012 1.96352 A19 2.12732 0.00017 0.00118 -0.00199 -0.00081 2.12651 D1 -0.00532 0.00008 -0.00485 0.00286 -0.00199 -0.00731 D2 3.12326 0.00017 -0.00381 0.00282 -0.00099 3.12227 D3 3.11365 -0.00012 -0.00050 -0.00322 -0.00372 3.10993 D4 -0.04095 -0.00003 0.00054 -0.00326 -0.00273 -0.04368 D5 1.67457 -0.00036 -0.05373 -0.05234 -0.10607 1.56850 D6 -2.57481 -0.00025 -0.05432 -0.05056 -0.10488 -2.67969 D7 -0.42117 0.00007 -0.05634 -0.04955 -0.10589 -0.52706 D8 -1.44577 -0.00017 -0.05782 -0.04669 -0.10451 -1.55027 D9 0.58803 -0.00006 -0.05841 -0.04490 -0.10331 0.48472 D10 2.74168 0.00025 -0.06043 -0.04389 -0.10432 2.63735 D11 1.03509 0.00014 0.00447 0.00426 0.00874 1.04383 D12 -3.09732 0.00007 0.00471 0.00479 0.00950 -3.08782 D13 -1.12217 -0.00006 0.00688 0.00468 0.01157 -1.11061 D14 -0.00236 -0.00001 0.00003 -0.00079 -0.00076 -0.00312 D15 -3.12754 -0.00003 -0.00019 -0.00162 -0.00181 -3.12935 D16 3.12929 0.00000 -0.00087 -0.00013 -0.00100 3.12828 D17 0.00410 -0.00001 -0.00109 -0.00096 -0.00205 0.00205 D18 3.12885 -0.00004 -0.00073 -0.00431 -0.00504 3.12381 D19 -0.00467 -0.00006 0.00000 -0.00485 -0.00484 -0.00952 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.240041 0.001800 NO RMS Displacement 0.061748 0.001200 NO Predicted change in Energy=-3.170345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186836 -1.537637 0.350146 2 1 0 -0.410294 -2.232253 -0.242844 3 6 0 1.417254 -1.833619 0.758885 4 1 0 1.904392 -2.775127 0.540524 5 1 0 2.032691 -1.153048 1.332596 6 6 0 -0.488396 -0.246417 0.693850 7 1 0 -1.057627 -0.282955 1.656543 8 6 0 1.237059 1.326419 -0.055635 9 1 0 1.731241 2.177380 0.413753 10 6 0 1.414807 0.850421 -1.282251 11 1 0 2.110854 1.292441 -1.979398 12 1 0 0.888718 0.006868 -1.702569 13 8 0 0.369114 0.859887 0.921370 14 17 0 -1.659853 0.179304 -0.622354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091189 0.000000 3 C 1.329888 2.121863 0.000000 4 H 2.125470 2.503228 1.082322 0.000000 5 H 2.126099 3.100786 1.082166 1.809690 0.000000 6 C 1.497104 2.197054 2.480916 3.484727 2.754243 7 H 2.197632 2.797584 3.055387 4.028645 3.226774 8 C 3.077408 3.925935 3.268295 4.198025 2.950927 9 H 4.023752 4.945923 4.038046 4.957154 3.467982 10 C 3.142524 3.730180 3.371989 4.087395 3.351581 11 H 4.139802 4.668541 4.213256 4.789336 4.117746 12 H 2.663038 2.971850 3.118573 3.715179 3.444750 13 O 2.471364 3.394731 2.894818 3.964271 2.643578 14 Cl 2.702573 2.742450 3.927883 4.773341 4.385416 6 7 8 9 10 6 C 0.000000 7 H 1.118989 0.000000 8 C 2.452088 3.284390 0.000000 9 H 3.298489 3.921168 1.090264 0.000000 10 C 2.954693 4.004246 1.327688 2.176552 0.000000 11 H 4.033663 5.073579 2.113181 2.579611 1.079757 12 H 2.775504 3.893057 2.138913 3.146393 1.079360 13 O 1.418095 1.970318 1.387631 1.961850 2.439162 14 Cl 1.812717 2.402026 3.166881 4.070054 3.215493 11 12 13 14 11 H 0.000000 12 H 1.795257 0.000000 13 O 3.411043 2.807612 0.000000 14 Cl 4.159191 2.773412 2.638746 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572023 -1.417576 -0.291300 2 1 0 0.038978 -2.025137 -1.024393 3 6 0 1.899078 -1.416706 -0.204553 4 1 0 2.535576 -2.016070 -0.842562 5 1 0 2.447963 -0.809084 0.502982 6 6 0 -0.296578 -0.612849 0.624815 7 1 0 -0.580560 -1.155388 1.561374 8 6 0 0.739088 1.590807 0.334931 9 1 0 1.106011 2.344702 1.031841 10 6 0 0.718934 1.642399 -0.991602 11 1 0 1.086490 2.494674 -1.543332 12 1 0 0.332516 0.868097 -1.636703 13 8 0 0.286435 0.566456 1.154279 14 17 0 -1.826690 -0.173523 -0.242187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5567385 2.0450035 1.4938442 Standard basis: VSTO-6G (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.8097655783 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 0.004071 0.003013 0.026096 Ang= 3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888455. 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) = -0.358231401651E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9984 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 -0.000252789 0.000815272 0.000051075 2 1 -0.001162952 -0.000782378 -0.000401697 3 6 0.000712946 -0.001050751 -0.000060987 4 1 -0.000054475 -0.000106916 -0.000090636 5 1 0.000789439 0.000673215 0.000849760 6 6 0.000563541 0.000367421 -0.000262821 7 1 -0.000373228 -0.000201652 -0.000076698 8 6 -0.000059200 0.000317215 -0.000059834 9 1 0.000025299 0.000041343 0.000003240 10 6 0.000263868 0.000120336 -0.000220680 11 1 0.000023646 0.000032278 -0.000043223 12 1 -0.000002950 -0.000030889 -0.000050052 13 8 -0.000070302 -0.000096920 0.000303536 14 17 -0.000402843 -0.000097574 0.000059018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162952 RMS 0.000423517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662004 RMS 0.000507860 Search for a local minimum. Step number 4 out of a maximum of 61 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= -3.24D-05 DEPred=-3.17D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 7.9238D-01 7.7319D-01 Trust test= 1.02D+00 RLast= 2.58D-01 DXMaxT set to 7.73D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00077 0.01515 0.01857 0.02036 0.02751 Eigenvalues --- 0.03020 0.03044 0.03046 0.03098 0.06721 Eigenvalues --- 0.09016 0.13081 0.15946 0.16000 0.16000 Eigenvalues --- 0.16014 0.16090 0.16714 0.20689 0.21975 Eigenvalues --- 0.22445 0.23766 0.25153 0.29759 0.31645 Eigenvalues --- 0.33791 0.34778 0.34857 0.35702 0.36017 Eigenvalues --- 0.36072 0.42706 0.44850 0.50512 0.60749 Eigenvalues --- 1.05077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.51729512D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17363 -0.01730 -1.50513 1.34880 Iteration 1 RMS(Cart)= 0.01330272 RMS(Int)= 0.00007373 Iteration 2 RMS(Cart)= 0.00010302 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06205 0.00135 0.00131 0.00129 0.00260 2.06465 R2 2.51312 0.00166 0.00193 -0.00128 0.00065 2.51378 R3 2.82912 0.00032 0.00059 -0.00088 -0.00030 2.82882 R4 2.04529 0.00009 0.00019 -0.00019 0.00000 2.04529 R5 2.04500 0.00132 0.00134 0.00109 0.00243 2.04743 R6 2.11458 0.00013 -0.00007 0.00055 0.00049 2.11507 R7 2.67981 0.00040 0.00066 -0.00093 -0.00027 2.67954 R8 3.42554 0.00019 0.00014 0.00025 0.00039 3.42593 R9 2.06030 0.00005 0.00000 0.00016 0.00016 2.06046 R10 2.50897 0.00028 0.00004 0.00016 0.00019 2.50916 R11 2.62224 0.00058 0.00036 -0.00004 0.00032 2.62256 R12 2.04044 0.00006 0.00005 0.00008 0.00013 2.04058 R13 2.03970 0.00005 0.00001 0.00013 0.00013 2.03983 A1 2.13134 0.00006 0.00050 0.00001 0.00052 2.13186 A2 2.01194 -0.00070 -0.00133 -0.00275 -0.00407 2.00787 A3 2.13967 0.00063 0.00064 0.00278 0.00343 2.14310 A4 2.15079 -0.00026 -0.00040 -0.00085 -0.00125 2.14954 A5 2.15214 0.00027 0.00069 0.00024 0.00092 2.15306 A6 1.98020 -0.00001 -0.00025 0.00058 0.00032 1.98053 A7 1.98099 -0.00056 -0.00162 -0.00151 -0.00314 1.97786 A8 2.02300 0.00104 0.00205 0.00270 0.00475 2.02776 A9 1.90427 -0.00011 0.00032 -0.00103 -0.00072 1.90355 A10 1.76710 -0.00014 -0.00014 0.00046 0.00033 1.76744 A11 1.87927 -0.00025 -0.00195 -0.00085 -0.00281 1.87646 A12 1.90081 -0.00005 0.00108 0.00015 0.00124 1.90205 A13 2.23559 -0.00032 -0.00052 0.00002 -0.00050 2.23509 A14 1.81605 -0.00028 -0.00044 -0.00013 -0.00057 1.81547 A15 2.23152 0.00060 0.00096 0.00012 0.00108 2.23259 A16 2.13653 -0.00002 -0.00012 0.00025 0.00013 2.13666 A17 2.18304 0.00005 0.00022 -0.00047 -0.00025 2.18280 A18 1.96352 -0.00003 -0.00010 0.00021 0.00011 1.96364 A19 2.12651 0.00138 0.00193 0.00026 0.00218 2.12869 D1 -0.00731 0.00014 0.00264 0.00261 0.00525 -0.00205 D2 3.12227 0.00028 0.00620 -0.00164 0.00457 3.12684 D3 3.10993 -0.00012 -0.00530 0.00480 -0.00051 3.10941 D4 -0.04368 0.00002 -0.00174 0.00055 -0.00120 -0.04488 D5 1.56850 -0.00040 -0.00741 -0.01491 -0.02231 1.54619 D6 -2.67969 -0.00026 -0.00732 -0.01348 -0.02079 -2.70047 D7 -0.52706 0.00036 -0.00409 -0.01212 -0.01621 -0.54327 D8 -1.55027 -0.00017 0.00002 -0.01699 -0.01697 -1.56724 D9 0.48472 -0.00002 0.00011 -0.01556 -0.01545 0.46927 D10 2.63735 0.00059 0.00334 -0.01420 -0.01088 2.62647 D11 1.04383 0.00044 0.00376 0.00913 0.01290 1.05672 D12 -3.08782 0.00022 0.00280 0.00908 0.01188 -3.07594 D13 -1.11061 -0.00014 0.00095 0.00840 0.00935 -1.10126 D14 -0.00312 -0.00002 -0.00010 -0.00062 -0.00072 -0.00384 D15 -3.12935 0.00000 -0.00033 0.00014 -0.00020 -3.12955 D16 3.12828 -0.00001 -0.00002 -0.00054 -0.00057 3.12772 D17 0.00205 0.00000 -0.00026 0.00022 -0.00004 0.00201 D18 3.12381 -0.00003 -0.00067 -0.00186 -0.00253 3.12128 D19 -0.00952 -0.00003 -0.00073 -0.00193 -0.00265 -0.01217 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.046050 0.001800 NO RMS Displacement 0.013340 0.001200 NO Predicted change in Energy=-2.442396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184630 -1.543845 0.358172 2 1 0 -0.424090 -2.244296 -0.218476 3 6 0 1.417419 -1.841597 0.759539 4 1 0 1.896834 -2.788328 0.546738 5 1 0 2.042932 -1.157498 1.320440 6 6 0 -0.485496 -0.247394 0.691329 7 1 0 -1.061283 -0.279864 1.650561 8 6 0 1.236964 1.331886 -0.056425 9 1 0 1.727987 2.183214 0.415805 10 6 0 1.416809 0.861167 -1.284884 11 1 0 2.110708 1.308914 -1.980622 12 1 0 0.894123 0.016898 -1.708180 13 8 0 0.371244 0.859123 0.919799 14 17 0 -1.651983 0.173283 -0.631182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092564 0.000000 3 C 1.330233 2.123638 0.000000 4 H 2.125073 2.503640 1.082323 0.000000 5 H 2.128029 3.104125 1.083452 1.810958 0.000000 6 C 1.496947 2.195253 2.483389 3.486080 2.759895 7 H 2.195500 2.785374 3.062171 4.032527 3.242741 8 C 3.090166 3.946447 3.281669 4.216088 2.956751 9 H 4.034382 4.963526 4.051383 4.976131 3.475329 10 C 3.162591 3.764311 3.388893 4.111456 3.354810 11 H 4.161486 4.706980 4.232594 4.818784 4.121261 12 H 2.684979 3.011628 3.133286 3.736225 3.445506 13 O 2.474775 3.399918 2.900699 3.971209 2.649871 14 Cl 2.701944 2.742761 3.926204 4.769983 4.385454 6 7 8 9 10 6 C 0.000000 7 H 1.119246 0.000000 8 C 2.453595 3.285343 0.000000 9 H 3.298980 3.920637 1.090350 0.000000 10 C 2.958562 4.007459 1.327791 2.176460 0.000000 11 H 4.037535 5.076537 2.113407 2.579483 1.079827 12 H 2.780439 3.897797 2.138931 3.146357 1.079431 13 O 1.417950 1.970644 1.387800 1.961626 2.440048 14 Cl 1.812925 2.400130 3.165237 4.069422 3.212164 11 12 13 14 11 H 0.000000 12 H 1.795441 0.000000 13 O 3.411816 2.808740 0.000000 14 Cl 4.155537 2.768942 2.639956 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581602 -1.422106 -0.285301 2 1 0 0.044899 -2.048822 -1.001451 3 6 0 1.909780 -1.408669 -0.212618 4 1 0 2.543645 -2.012163 -0.849355 5 1 0 2.462279 -0.785497 0.480396 6 6 0 -0.288423 -0.614210 0.626406 7 1 0 -0.571527 -1.156040 1.563947 8 6 0 0.723840 1.601785 0.335166 9 1 0 1.085612 2.357298 1.033152 10 6 0 0.697069 1.658549 -0.991141 11 1 0 1.051917 2.517392 -1.541138 12 1 0 0.316498 0.882314 -1.637513 13 8 0 0.286942 0.569677 1.153617 14 17 0 -1.821886 -0.188469 -0.241885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5390146 2.0513531 1.4905387 Standard basis: VSTO-6G (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.7032196709 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000036 -0.001125 -0.004154 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888455. 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) = -0.358476320374E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9984 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 0.000040075 0.000655288 0.000022789 2 1 -0.000582380 -0.000447037 -0.000215993 3 6 0.000402696 -0.000413975 -0.000165086 4 1 -0.000021656 -0.000090226 0.000008821 5 1 0.000318531 0.000315660 0.000398319 6 6 0.000355850 0.000349089 -0.000114345 7 1 -0.000209507 -0.000072114 0.000071680 8 6 -0.000082748 0.000053065 -0.000110749 9 1 0.000002266 0.000020832 0.000011662 10 6 0.000099642 0.000017412 0.000029508 11 1 0.000003438 0.000008675 0.000005011 12 1 0.000034537 -0.000059058 0.000014648 13 8 -0.000035565 -0.000340814 0.000095204 14 17 -0.000325178 0.000003202 -0.000051470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655288 RMS 0.000235823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763561 RMS 0.000205018 Search for a local minimum. Step number 5 out of a maximum of 61 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= -2.45D-05 DEPred=-2.44D-06 R= 1.00D+01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 1.3003D+00 1.4670D-01 Trust test= 1.00D+01 RLast= 4.89D-02 DXMaxT set to 7.73D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00061 0.01620 0.01902 0.02359 0.02796 Eigenvalues --- 0.02979 0.03043 0.03060 0.03204 0.06673 Eigenvalues --- 0.07713 0.13041 0.15662 0.15977 0.16000 Eigenvalues --- 0.16002 0.16051 0.16101 0.20512 0.21274 Eigenvalues --- 0.22435 0.24392 0.25732 0.29700 0.31708 Eigenvalues --- 0.33298 0.34446 0.34780 0.35186 0.35729 Eigenvalues --- 0.36022 0.36074 0.45280 0.51758 0.61335 Eigenvalues --- 0.71213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.08395924D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84324 0.66964 -0.74145 -0.96010 1.18867 Iteration 1 RMS(Cart)= 0.01703617 RMS(Int)= 0.00013233 Iteration 2 RMS(Cart)= 0.00017356 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 0.00073 0.00122 0.00145 0.00268 2.06732 R2 2.51378 0.00076 0.00216 -0.00141 0.00075 2.51453 R3 2.82882 0.00004 0.00014 -0.00052 -0.00038 2.82844 R4 2.04529 0.00007 0.00020 -0.00013 0.00008 2.04537 R5 2.04743 0.00059 0.00135 0.00089 0.00224 2.04967 R6 2.11507 0.00017 -0.00016 0.00087 0.00071 2.11578 R7 2.67954 -0.00021 0.00031 -0.00108 -0.00077 2.67877 R8 3.42593 0.00025 -0.00016 0.00114 0.00098 3.42691 R9 2.06046 0.00002 0.00000 0.00015 0.00015 2.06061 R10 2.50916 -0.00002 -0.00024 0.00031 0.00007 2.50923 R11 2.62256 0.00008 -0.00016 0.00035 0.00018 2.62275 R12 2.04058 0.00000 0.00007 0.00000 0.00007 2.04065 R13 2.03983 0.00002 -0.00001 0.00014 0.00014 2.03996 A1 2.13186 0.00005 0.00081 -0.00032 0.00048 2.13234 A2 2.00787 -0.00025 -0.00195 -0.00192 -0.00387 2.00400 A3 2.14310 0.00020 0.00095 0.00230 0.00324 2.14634 A4 2.14954 -0.00007 -0.00035 -0.00055 -0.00091 2.14863 A5 2.15306 0.00006 0.00066 -0.00010 0.00056 2.15362 A6 1.98053 0.00001 -0.00028 0.00064 0.00036 1.98089 A7 1.97786 -0.00003 -0.00125 -0.00087 -0.00213 1.97573 A8 2.02776 -0.00007 0.00188 0.00111 0.00299 2.03074 A9 1.90355 0.00004 -0.00032 -0.00017 -0.00050 1.90305 A10 1.76744 0.00005 0.00008 0.00024 0.00033 1.76777 A11 1.87646 -0.00018 -0.00150 -0.00116 -0.00268 1.87378 A12 1.90205 0.00019 0.00097 0.00075 0.00172 1.90377 A13 2.23509 -0.00005 -0.00005 -0.00029 -0.00034 2.23475 A14 1.81547 -0.00007 -0.00016 -0.00031 -0.00047 1.81500 A15 2.23259 0.00012 0.00022 0.00061 0.00082 2.23341 A16 2.13666 -0.00001 0.00001 0.00003 0.00004 2.13670 A17 2.18280 0.00000 -0.00007 -0.00008 -0.00015 2.18264 A18 1.96364 0.00001 0.00007 0.00005 0.00012 1.96376 A19 2.12869 0.00023 0.00044 0.00104 0.00148 2.13018 D1 -0.00205 0.00001 0.00268 0.00074 0.00344 0.00138 D2 3.12684 0.00015 0.00565 -0.00018 0.00549 3.13233 D3 3.10941 -0.00010 -0.00546 0.00309 -0.00238 3.10703 D4 -0.04488 0.00004 -0.00249 0.00218 -0.00033 -0.04521 D5 1.54619 -0.00014 -0.01890 -0.00919 -0.02807 1.51813 D6 -2.70047 -0.00015 -0.01837 -0.00872 -0.02708 -2.72756 D7 -0.54327 0.00009 -0.01594 -0.00704 -0.02297 -0.56624 D8 -1.56724 -0.00004 -0.01129 -0.01141 -0.02270 -1.58995 D9 0.46927 -0.00006 -0.01076 -0.01095 -0.02172 0.44755 D10 2.62647 0.00018 -0.00833 -0.00926 -0.01761 2.60887 D11 1.05672 -0.00005 0.00240 0.00009 0.00249 1.05921 D12 -3.07594 -0.00009 0.00194 -0.00020 0.00175 -3.07419 D13 -1.10126 -0.00021 0.00066 -0.00112 -0.00047 -1.10173 D14 -0.00384 -0.00004 -0.00026 -0.00134 -0.00161 -0.00545 D15 -3.12955 -0.00009 -0.00083 -0.00185 -0.00269 -3.13223 D16 3.12772 0.00004 0.00007 0.00051 0.00058 3.12829 D17 0.00201 -0.00002 -0.00050 0.00000 -0.00051 0.00151 D18 3.12128 -0.00017 -0.00171 -0.00808 -0.00979 3.11149 D19 -0.01217 -0.00024 -0.00198 -0.00958 -0.01156 -0.02373 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.060175 0.001800 NO RMS Displacement 0.017059 0.001200 NO Predicted change in Energy=-1.151014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179476 -1.545023 0.362750 2 1 0 -0.442569 -2.253847 -0.191704 3 6 0 1.419378 -1.839172 0.745757 4 1 0 1.893133 -2.789503 0.536149 5 1 0 2.056081 -1.148975 1.288597 6 6 0 -0.488194 -0.246351 0.691265 7 1 0 -1.066955 -0.277863 1.649176 8 6 0 1.234469 1.335070 -0.053909 9 1 0 1.715610 2.193018 0.416693 10 6 0 1.427155 0.858596 -1.278234 11 1 0 2.121757 1.308480 -1.971949 12 1 0 0.915745 0.006359 -1.699515 13 8 0 0.367088 0.860681 0.920188 14 17 0 -1.655376 0.170193 -0.632651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093979 0.000000 3 C 1.330630 2.125473 0.000000 4 H 2.124952 2.504437 1.082363 0.000000 5 H 2.129716 3.107295 1.084637 1.812198 0.000000 6 C 1.496748 2.193572 2.485735 3.487464 2.764936 7 H 2.194123 2.771860 3.071759 4.038476 3.262239 8 C 3.095408 3.963807 3.278638 4.218307 2.940722 9 H 4.041729 4.980210 4.056426 4.987114 3.470599 10 C 3.166530 3.789950 3.372618 4.100945 3.318811 11 H 4.167224 4.736583 4.217461 4.810020 4.083450 12 H 2.683620 3.037605 3.104672 3.710840 3.400585 13 O 2.476560 3.404722 2.902920 3.974940 2.650875 14 Cl 2.701754 2.746144 3.923222 4.766321 4.382501 6 7 8 9 10 6 C 0.000000 7 H 1.119621 0.000000 8 C 2.454332 3.286123 0.000000 9 H 3.298889 3.920069 1.090430 0.000000 10 C 2.961147 4.010218 1.327828 2.176388 0.000000 11 H 4.040056 5.079067 2.113496 2.579336 1.079865 12 H 2.784015 3.902001 2.138943 3.146363 1.079503 13 O 1.417545 1.970834 1.387898 1.961413 2.440657 14 Cl 1.813443 2.398693 3.169083 4.068967 3.223767 11 12 13 14 11 H 0.000000 12 H 1.795607 0.000000 13 O 3.412308 2.809580 0.000000 14 Cl 4.166072 2.788495 2.641675 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547200 -1.440083 -0.271953 2 1 0 -0.006311 -2.076519 -0.968635 3 6 0 1.876396 -1.445499 -0.210436 4 1 0 2.494803 -2.072456 -0.839727 5 1 0 2.445243 -0.817156 0.466346 6 6 0 -0.306642 -0.603784 0.629054 7 1 0 -0.609120 -1.134245 1.567493 8 6 0 0.758147 1.587901 0.334974 9 1 0 1.123451 2.341375 1.033450 10 6 0 0.752153 1.636688 -0.991943 11 1 0 1.129550 2.485991 -1.541821 12 1 0 0.369104 0.862275 -1.639156 13 8 0 0.292646 0.568701 1.153997 14 17 0 -1.826553 -0.150013 -0.249888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5390701 2.0481777 1.4891286 Standard basis: VSTO-6G (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.6666806527 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.001813 0.002207 0.011493 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888455. 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) = -0.358540370308E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9984 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 0.000151978 0.000194412 0.000105861 2 1 -0.000001877 -0.000066545 -0.000050279 3 6 -0.000040700 0.000000238 -0.000077282 4 1 0.000013039 -0.000015383 0.000025388 5 1 -0.000077509 -0.000013439 -0.000037011 6 6 0.000218321 0.000149995 0.000066751 7 1 -0.000049124 0.000027133 0.000105802 8 6 -0.000082325 -0.000021909 -0.000127437 9 1 -0.000017743 0.000017687 0.000005690 10 6 0.000028383 -0.000044559 0.000125134 11 1 -0.000014577 -0.000000947 0.000022731 12 1 -0.000144020 0.000028737 0.000062765 13 8 -0.000112517 -0.000323930 -0.000109228 14 17 0.000128668 0.000068512 -0.000118886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323930 RMS 0.000099763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632303 RMS 0.000154559 Search for a local minimum. Step number 6 out of a maximum of 61 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= -6.40D-06 DEPred=-1.15D-05 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 1.3003D+00 1.8279D-01 Trust test= 5.56D-01 RLast= 6.09D-02 DXMaxT set to 7.73D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.01513 0.01886 0.02618 0.02883 Eigenvalues --- 0.02959 0.03043 0.03103 0.03783 0.06608 Eigenvalues --- 0.08059 0.12956 0.15378 0.15967 0.16001 Eigenvalues --- 0.16005 0.16040 0.16272 0.20343 0.21028 Eigenvalues --- 0.22710 0.24304 0.25895 0.30420 0.31553 Eigenvalues --- 0.32330 0.34701 0.34798 0.35221 0.35720 Eigenvalues --- 0.36023 0.36080 0.45556 0.52985 0.61924 Eigenvalues --- 0.72374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.09086833D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62814 0.50469 0.11968 -0.48637 0.23386 Iteration 1 RMS(Cart)= 0.00378916 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06732 0.00007 -0.00038 0.00066 0.00027 2.06759 R2 2.51453 -0.00012 0.00017 -0.00023 -0.00006 2.51447 R3 2.82844 -0.00006 -0.00019 0.00020 0.00000 2.82845 R4 2.04537 0.00001 -0.00001 0.00005 0.00004 2.04541 R5 2.04967 -0.00007 -0.00019 0.00012 -0.00007 2.04959 R6 2.11578 0.00012 -0.00022 0.00053 0.00031 2.11609 R7 2.67877 -0.00048 0.00005 -0.00068 -0.00063 2.67814 R8 3.42691 0.00002 -0.00046 0.00083 0.00037 3.42728 R9 2.06061 0.00001 -0.00002 0.00004 0.00002 2.06064 R10 2.50923 -0.00021 -0.00017 0.00004 -0.00013 2.50910 R11 2.62275 -0.00021 -0.00032 0.00024 -0.00008 2.62267 R12 2.04065 -0.00002 0.00002 -0.00007 -0.00005 2.04060 R13 2.03996 0.00002 -0.00003 0.00008 0.00005 2.04002 A1 2.13234 -0.00004 0.00019 -0.00042 -0.00024 2.13210 A2 2.00400 0.00004 -0.00013 -0.00015 -0.00029 2.00371 A3 2.14634 0.00000 -0.00004 0.00056 0.00051 2.14685 A4 2.14863 0.00006 0.00006 0.00020 0.00026 2.14890 A5 2.15362 -0.00008 0.00002 -0.00038 -0.00036 2.15326 A6 1.98089 0.00002 -0.00009 0.00020 0.00011 1.98100 A7 1.97573 0.00006 0.00016 0.00020 0.00035 1.97608 A8 2.03074 -0.00012 0.00012 -0.00042 -0.00030 2.03044 A9 1.90305 0.00002 -0.00045 0.00019 -0.00026 1.90279 A10 1.76777 0.00007 0.00007 0.00023 0.00030 1.76807 A11 1.87378 0.00010 0.00053 0.00012 0.00065 1.87443 A12 1.90377 -0.00013 -0.00035 -0.00030 -0.00065 1.90312 A13 2.23475 0.00020 0.00027 0.00006 0.00034 2.23509 A14 1.81500 0.00017 0.00019 0.00013 0.00031 1.81532 A15 2.23341 -0.00037 -0.00046 -0.00019 -0.00065 2.23276 A16 2.13670 0.00007 0.00008 0.00008 0.00016 2.13687 A17 2.18264 -0.00016 -0.00016 -0.00027 -0.00044 2.18221 A18 1.96376 0.00009 0.00008 0.00018 0.00026 1.96402 A19 2.13018 -0.00063 -0.00086 0.00001 -0.00085 2.12933 D1 0.00138 -0.00003 0.00013 -0.00093 -0.00080 0.00059 D2 3.13233 -0.00001 -0.00088 0.00171 0.00084 3.13317 D3 3.10703 -0.00001 0.00018 -0.00143 -0.00125 3.10578 D4 -0.04521 0.00001 -0.00083 0.00122 0.00039 -0.04482 D5 1.51813 0.00004 -0.00507 -0.00187 -0.00693 1.51119 D6 -2.72756 0.00010 -0.00477 -0.00171 -0.00648 -2.73404 D7 -0.56624 -0.00014 -0.00552 -0.00228 -0.00780 -0.57404 D8 -1.58995 0.00003 -0.00511 -0.00140 -0.00651 -1.59646 D9 0.44755 0.00009 -0.00481 -0.00125 -0.00606 0.44150 D10 2.60887 -0.00015 -0.00556 -0.00181 -0.00737 2.60150 D11 1.05921 0.00003 0.00169 0.00174 0.00344 1.06265 D12 -3.07419 0.00010 0.00200 0.00192 0.00392 -3.07027 D13 -1.10173 0.00020 0.00250 0.00205 0.00455 -1.09718 D14 -0.00545 0.00001 0.00030 -0.00042 -0.00013 -0.00557 D15 -3.13223 0.00009 0.00057 0.00068 0.00125 -3.13098 D16 3.12829 -0.00001 -0.00031 0.00020 -0.00011 3.12818 D17 0.00151 0.00007 -0.00004 0.00131 0.00127 0.00277 D18 3.11149 0.00008 0.00222 -0.00167 0.00056 3.11205 D19 -0.02373 0.00009 0.00272 -0.00217 0.00054 -0.02318 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.010919 0.001800 NO RMS Displacement 0.003789 0.001200 NO Predicted change in Energy=-2.494625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179513 -1.545682 0.364174 2 1 0 -0.443984 -2.256517 -0.186345 3 6 0 1.420444 -1.838640 0.744643 4 1 0 1.893585 -2.789842 0.537497 5 1 0 2.058099 -1.146760 1.284136 6 6 0 -0.488040 -0.246403 0.690526 7 1 0 -1.070039 -0.276989 1.646694 8 6 0 1.234855 1.334364 -0.052512 9 1 0 1.717539 2.191061 0.418817 10 6 0 1.425528 0.858980 -1.277501 11 1 0 2.119878 1.308567 -1.971619 12 1 0 0.911401 0.008526 -1.699151 13 8 0 0.367616 0.859502 0.921421 14 17 0 -1.649598 0.171498 -0.638168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094123 0.000000 3 C 1.330598 2.125430 0.000000 4 H 2.125093 2.504519 1.082385 0.000000 5 H 2.129450 3.107137 1.084599 1.812251 0.000000 6 C 1.496750 2.193491 2.486053 3.487785 2.765112 7 H 2.194498 2.769569 3.074891 4.040770 3.266987 8 C 3.095487 3.966213 3.276866 4.217951 2.936041 9 H 4.041257 4.981903 4.053753 4.985426 3.464940 10 C 3.167026 3.793682 3.371386 4.102097 3.314382 11 H 4.167456 4.740298 4.215709 4.810804 4.078283 12 H 2.684871 3.042380 3.105362 3.714585 3.398471 13 O 2.476049 3.405204 2.901666 3.974128 2.648468 14 Cl 2.701674 2.748255 3.921476 4.765068 4.379507 6 7 8 9 10 6 C 0.000000 7 H 1.119784 0.000000 8 C 2.453426 3.285772 0.000000 9 H 3.298429 3.920401 1.090442 0.000000 10 C 2.959180 4.008640 1.327759 2.176512 0.000000 11 H 4.038092 5.077574 2.113506 2.579701 1.079839 12 H 2.781004 3.899014 2.138666 3.146284 1.079531 13 O 1.417210 1.970909 1.387856 1.961620 2.440172 14 Cl 1.813638 2.399505 3.164699 4.066136 3.215242 11 12 13 14 11 H 0.000000 12 H 1.795763 0.000000 13 O 3.412004 2.808427 0.000000 14 Cl 4.156919 2.776862 2.640989 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558726 -1.437305 -0.270747 2 1 0 0.009292 -2.082368 -0.962933 3 6 0 1.888105 -1.428662 -0.214480 4 1 0 2.510762 -2.052048 -0.843167 5 1 0 2.452657 -0.792206 0.458246 6 6 0 -0.300875 -0.607102 0.630425 7 1 0 -0.600017 -1.139624 1.568961 8 6 0 0.744584 1.592664 0.334883 9 1 0 1.106825 2.348666 1.032240 10 6 0 0.732578 1.641613 -0.991919 11 1 0 1.100796 2.493891 -1.543363 12 1 0 0.351764 0.864505 -1.637265 13 8 0 0.290376 0.569252 1.154924 14 17 0 -1.823165 -0.162476 -0.249476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5400117 2.0511915 1.4914566 Standard basis: VSTO-6G (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.7018090871 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000147 -0.000644 -0.004114 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888455. 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) = -0.358559972554E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 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 0.000029944 0.000084389 0.000089124 2 1 0.000021342 0.000001526 -0.000037990 3 6 -0.000065205 -0.000028616 0.000031206 4 1 0.000010651 0.000019984 -0.000020683 5 1 -0.000026695 0.000004268 -0.000050577 6 6 0.000084193 0.000038949 0.000029841 7 1 -0.000021502 0.000002049 -0.000002797 8 6 0.000026550 0.000066729 -0.000057845 9 1 -0.000022269 -0.000005990 -0.000003002 10 6 0.000014140 0.000000897 0.000004165 11 1 -0.000000621 -0.000010549 0.000019227 12 1 -0.000011203 -0.000014519 0.000004224 13 8 -0.000012569 -0.000151447 0.000022370 14 17 -0.000026756 -0.000007671 -0.000027263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151447 RMS 0.000041781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095018 RMS 0.000032355 Search for a local minimum. Step number 7 out of a maximum of 61 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= -1.96D-06 DEPred=-2.49D-06 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.3003D+00 5.5579D-02 Trust test= 7.86D-01 RLast= 1.85D-02 DXMaxT set to 7.73D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.01412 0.01927 0.02659 0.02895 Eigenvalues --- 0.02964 0.03043 0.03341 0.04398 0.06563 Eigenvalues --- 0.07944 0.12981 0.15416 0.15937 0.15996 Eigenvalues --- 0.16009 0.16043 0.16165 0.20210 0.21146 Eigenvalues --- 0.22607 0.24536 0.26466 0.30237 0.32152 Eigenvalues --- 0.33107 0.34697 0.35036 0.35079 0.35741 Eigenvalues --- 0.36017 0.36074 0.44344 0.54937 0.64303 Eigenvalues --- 0.69667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08579083D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96911 0.03237 -0.02755 0.03693 -0.01087 Iteration 1 RMS(Cart)= 0.00115903 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06759 0.00001 -0.00009 0.00022 0.00012 2.06772 R2 2.51447 -0.00009 -0.00001 -0.00001 -0.00002 2.51445 R3 2.82845 -0.00009 0.00000 -0.00019 -0.00020 2.82825 R4 2.04541 -0.00001 0.00000 -0.00001 -0.00001 2.04540 R5 2.04959 -0.00004 -0.00007 0.00004 -0.00003 2.04957 R6 2.11609 0.00001 -0.00003 0.00008 0.00005 2.11614 R7 2.67814 -0.00010 0.00003 -0.00024 -0.00021 2.67793 R8 3.42728 0.00004 -0.00002 0.00019 0.00017 3.42745 R9 2.06064 -0.00002 0.00000 -0.00004 -0.00004 2.06060 R10 2.50910 -0.00002 -0.00001 -0.00002 -0.00003 2.50907 R11 2.62267 0.00004 -0.00001 0.00013 0.00011 2.62278 R12 2.04060 -0.00002 0.00000 -0.00005 -0.00005 2.04055 R13 2.04002 0.00002 0.00000 0.00005 0.00005 2.04007 A1 2.13210 -0.00001 0.00000 -0.00008 -0.00008 2.13202 A2 2.00371 0.00002 0.00005 -0.00008 -0.00003 2.00368 A3 2.14685 0.00000 -0.00004 0.00018 0.00013 2.14699 A4 2.14890 0.00002 0.00003 0.00010 0.00014 2.14903 A5 2.15326 -0.00004 -0.00002 -0.00019 -0.00021 2.15305 A6 1.98100 0.00001 -0.00001 0.00007 0.00006 1.98106 A7 1.97608 0.00003 0.00006 0.00005 0.00011 1.97619 A8 2.03044 -0.00007 -0.00007 -0.00003 -0.00010 2.03034 A9 1.90279 -0.00002 -0.00002 -0.00016 -0.00017 1.90261 A10 1.76807 0.00003 -0.00002 0.00027 0.00024 1.76831 A11 1.87443 -0.00001 0.00007 -0.00019 -0.00012 1.87431 A12 1.90312 0.00004 -0.00001 0.00007 0.00006 1.90317 A13 2.23509 0.00003 0.00000 0.00013 0.00013 2.23522 A14 1.81532 0.00001 0.00001 0.00001 0.00001 1.81533 A15 2.23276 -0.00003 -0.00001 -0.00013 -0.00014 2.23262 A16 2.13687 0.00000 -0.00001 0.00002 0.00001 2.13688 A17 2.18221 -0.00001 0.00002 -0.00013 -0.00010 2.18210 A18 1.96402 0.00001 -0.00001 0.00010 0.00009 1.96411 A19 2.12933 -0.00002 -0.00004 0.00005 0.00001 2.12934 D1 0.00059 0.00001 -0.00013 0.00028 0.00015 0.00073 D2 3.13317 -0.00005 -0.00015 -0.00111 -0.00126 3.13191 D3 3.10578 0.00004 0.00001 0.00108 0.00109 3.10687 D4 -0.04482 -0.00002 -0.00001 -0.00031 -0.00032 -0.04514 D5 1.51119 0.00001 -0.00040 -0.00033 -0.00072 1.51047 D6 -2.73404 0.00002 -0.00044 0.00005 -0.00039 -2.73443 D7 -0.57404 0.00001 -0.00052 -0.00001 -0.00053 -0.57457 D8 -1.59646 -0.00002 -0.00053 -0.00108 -0.00160 -1.59806 D9 0.44150 -0.00001 -0.00057 -0.00070 -0.00127 0.44023 D10 2.60150 -0.00001 -0.00065 -0.00076 -0.00141 2.60009 D11 1.06265 -0.00003 -0.00034 0.00092 0.00058 1.06322 D12 -3.07027 -0.00001 -0.00033 0.00116 0.00083 -3.06944 D13 -1.09718 0.00001 -0.00026 0.00110 0.00084 -1.09634 D14 -0.00557 0.00000 0.00001 0.00010 0.00011 -0.00546 D15 -3.13098 -0.00001 -0.00006 0.00005 -0.00001 -3.13099 D16 3.12818 0.00002 0.00001 0.00049 0.00050 3.12868 D17 0.00277 0.00001 -0.00006 0.00044 0.00038 0.00315 D18 3.11205 -0.00003 -0.00002 -0.00139 -0.00141 3.11064 D19 -0.02318 -0.00005 -0.00002 -0.00171 -0.00172 -0.02491 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003730 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-1.900667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179124 -1.545565 0.364578 2 1 0 -0.444598 -2.256466 -0.185732 3 6 0 1.420433 -1.838320 0.743930 4 1 0 1.893835 -2.789215 0.536000 5 1 0 2.058559 -1.145916 1.282163 6 6 0 -0.488224 -0.246275 0.690831 7 1 0 -1.070685 -0.276762 1.646753 8 6 0 1.234651 1.334421 -0.052275 9 1 0 1.716548 2.191748 0.418663 10 6 0 1.426016 0.858237 -1.276828 11 1 0 2.120350 1.307664 -1.971027 12 1 0 0.912507 0.007094 -1.697907 13 8 0 0.367620 0.859321 0.921814 14 17 0 -1.649340 0.171697 -0.638350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094189 0.000000 3 C 1.330587 2.125431 0.000000 4 H 2.125156 2.504593 1.082381 0.000000 5 H 2.129310 3.107062 1.084584 1.812271 0.000000 6 C 1.496646 2.193430 2.486040 3.487797 2.764983 7 H 2.194506 2.769335 3.075584 4.041605 3.268107 8 C 3.095517 3.966379 3.276392 4.217223 2.934556 9 H 4.041548 4.982214 4.054001 4.985498 3.464477 10 C 3.166578 3.793555 3.369705 4.099891 3.311370 11 H 4.167053 4.740175 4.214035 4.808421 4.075183 12 H 2.683737 3.041728 3.102596 3.711157 3.394654 13 O 2.475787 3.405068 2.901262 3.973664 2.647660 14 Cl 2.701505 2.748135 3.921016 4.764472 4.378697 6 7 8 9 10 6 C 0.000000 7 H 1.119810 0.000000 8 C 2.453387 3.285906 0.000000 9 H 3.298341 3.920511 1.090420 0.000000 10 C 2.959044 4.008623 1.327744 2.176546 0.000000 11 H 4.037930 5.077543 2.113478 2.579783 1.079814 12 H 2.780704 3.898765 2.138616 3.146278 1.079557 13 O 1.417097 1.971025 1.387916 1.961665 2.440129 14 Cl 1.813729 2.399510 3.164304 4.065352 3.215090 11 12 13 14 11 H 0.000000 12 H 1.795818 0.000000 13 O 3.411979 2.808225 0.000000 14 Cl 4.156563 2.777196 2.641035 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557487 -1.437901 -0.269893 2 1 0 0.007625 -2.082966 -0.961841 3 6 0 1.886888 -1.429446 -0.214353 4 1 0 2.509233 -2.052774 -0.843397 5 1 0 2.451725 -0.792166 0.457328 6 6 0 -0.301579 -0.606810 0.630796 7 1 0 -0.601777 -1.138889 1.569279 8 6 0 0.745367 1.592151 0.334854 9 1 0 1.106980 2.348518 1.032106 10 6 0 0.734609 1.640157 -0.991978 11 1 0 1.103502 2.491941 -1.543685 12 1 0 0.354300 0.862541 -1.637053 13 8 0 0.290615 0.569036 1.155066 14 17 0 -1.823126 -0.161023 -0.249989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5406626 2.0512659 1.4918325 Standard basis: VSTO-6G (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.7093240943 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000119 0.000379 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888455. 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) = -0.358562155419E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 0.9984 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 0.000031994 -0.000000101 0.000013834 2 1 0.000023339 0.000001548 0.000005371 3 6 -0.000023471 0.000007641 -0.000039700 4 1 -0.000009476 0.000006618 0.000013145 5 1 -0.000021993 -0.000011233 -0.000002355 6 6 0.000016939 0.000022286 0.000036018 7 1 -0.000001573 0.000011294 -0.000008428 8 6 0.000012476 0.000042600 -0.000020154 9 1 -0.000018752 -0.000003999 -0.000000321 10 6 0.000011652 -0.000010257 -0.000005585 11 1 -0.000000717 -0.000002818 0.000005307 12 1 -0.000004884 -0.000003216 -0.000003010 13 8 0.000005603 -0.000061307 0.000024834 14 17 -0.000021136 0.000000942 -0.000018955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061307 RMS 0.000019204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060161 RMS 0.000014063 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.18D-07 DEPred=-1.90D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.19D-03 DXMaxT set to 7.73D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00969 0.01953 0.02660 0.02852 Eigenvalues --- 0.02954 0.03032 0.04127 0.04615 0.06578 Eigenvalues --- 0.08020 0.13113 0.15260 0.15733 0.15994 Eigenvalues --- 0.16027 0.16072 0.16207 0.20141 0.21123 Eigenvalues --- 0.22443 0.24551 0.26244 0.30396 0.32226 Eigenvalues --- 0.33173 0.34593 0.35066 0.35586 0.35965 Eigenvalues --- 0.36038 0.36211 0.43178 0.55582 0.66388 Eigenvalues --- 0.69011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.36005037D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19606 -0.16415 -0.01908 -0.02216 0.00933 Iteration 1 RMS(Cart)= 0.00088481 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06772 -0.00002 0.00004 0.00001 0.00006 2.06777 R2 2.51445 -0.00006 0.00000 -0.00009 -0.00009 2.51435 R3 2.82825 0.00000 -0.00004 -0.00002 -0.00006 2.82819 R4 2.04540 -0.00001 0.00000 -0.00004 -0.00004 2.04537 R5 2.04957 -0.00002 0.00000 -0.00003 -0.00003 2.04954 R6 2.11614 -0.00001 0.00002 -0.00001 0.00002 2.11615 R7 2.67793 -0.00003 -0.00007 -0.00012 -0.00019 2.67774 R8 3.42745 0.00003 0.00005 0.00014 0.00019 3.42765 R9 2.06060 -0.00001 -0.00001 -0.00004 -0.00005 2.06055 R10 2.50907 0.00001 -0.00001 0.00001 0.00000 2.50907 R11 2.62278 0.00002 0.00002 0.00007 0.00009 2.62287 R12 2.04055 -0.00001 -0.00001 -0.00002 -0.00003 2.04052 R13 2.04007 0.00001 0.00001 0.00003 0.00004 2.04011 A1 2.13202 -0.00002 -0.00002 -0.00013 -0.00015 2.13187 A2 2.00368 0.00002 -0.00003 0.00017 0.00014 2.00382 A3 2.14699 0.00000 0.00005 -0.00004 0.00002 2.14700 A4 2.14903 0.00001 0.00004 0.00004 0.00008 2.14911 A5 2.15305 -0.00001 -0.00005 -0.00009 -0.00014 2.15291 A6 1.98106 0.00001 0.00002 0.00005 0.00006 1.98113 A7 1.97619 0.00002 0.00004 0.00012 0.00016 1.97635 A8 2.03034 -0.00001 -0.00004 -0.00008 -0.00011 2.03023 A9 1.90261 0.00000 -0.00004 -0.00002 -0.00006 1.90255 A10 1.76831 0.00000 0.00006 0.00005 0.00010 1.76842 A11 1.87431 -0.00001 -0.00001 -0.00011 -0.00012 1.87419 A12 1.90317 0.00001 0.00000 0.00004 0.00004 1.90321 A13 2.23522 0.00001 0.00004 0.00012 0.00016 2.23537 A14 1.81533 -0.00001 0.00001 -0.00005 -0.00004 1.81529 A15 2.23262 0.00000 -0.00005 -0.00006 -0.00011 2.23251 A16 2.13688 0.00000 0.00001 0.00000 0.00001 2.13689 A17 2.18210 0.00000 -0.00003 -0.00004 -0.00008 2.18202 A18 1.96411 0.00000 0.00003 0.00004 0.00007 1.96417 A19 2.12934 0.00001 -0.00003 0.00001 -0.00002 2.12932 D1 0.00073 -0.00001 0.00000 -0.00028 -0.00028 0.00045 D2 3.13191 0.00001 -0.00019 0.00026 0.00007 3.13198 D3 3.10687 -0.00001 0.00015 -0.00029 -0.00014 3.10673 D4 -0.04514 0.00001 -0.00004 0.00025 0.00021 -0.04493 D5 1.51047 0.00000 -0.00052 0.00150 0.00098 1.51145 D6 -2.73443 0.00000 -0.00044 0.00160 0.00116 -2.73327 D7 -0.57457 0.00000 -0.00050 0.00158 0.00108 -0.57349 D8 -1.59806 0.00000 -0.00066 0.00151 0.00086 -1.59720 D9 0.44023 0.00000 -0.00058 0.00161 0.00103 0.44126 D10 2.60009 0.00000 -0.00064 0.00159 0.00095 2.60104 D11 1.06322 0.00000 0.00013 0.00053 0.00066 1.06389 D12 -3.06944 0.00001 0.00020 0.00067 0.00087 -3.06856 D13 -1.09634 0.00000 0.00022 0.00058 0.00080 -1.09555 D14 -0.00546 0.00000 0.00000 0.00008 0.00009 -0.00537 D15 -3.13099 0.00000 0.00001 0.00017 0.00017 -3.13082 D16 3.12868 0.00000 0.00011 0.00020 0.00031 3.12899 D17 0.00315 0.00000 0.00011 0.00028 0.00039 0.00355 D18 3.11064 -0.00002 -0.00036 -0.00116 -0.00152 3.10912 D19 -0.02491 -0.00002 -0.00044 -0.00126 -0.00170 -0.02661 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002455 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-6.625215D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179339 -1.545422 0.364290 2 1 0 -0.444090 -2.255841 -0.187032 3 6 0 1.420285 -1.838783 0.744192 4 1 0 1.893566 -2.789669 0.536040 5 1 0 2.058087 -1.146910 1.283461 6 6 0 -0.487848 -0.246205 0.691023 7 1 0 -1.070252 -0.276773 1.646987 8 6 0 1.234459 1.334802 -0.052553 9 1 0 1.715592 2.192745 0.417981 10 6 0 1.425970 0.858186 -1.276915 11 1 0 2.119785 1.307832 -1.971465 12 1 0 0.912968 0.006440 -1.697445 13 8 0 0.368177 0.859128 0.921990 14 17 0 -1.649241 0.172132 -0.637941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094219 0.000000 3 C 1.330539 2.125326 0.000000 4 H 2.125140 2.504484 1.082361 0.000000 5 H 2.129173 3.106923 1.084570 1.812281 0.000000 6 C 1.496615 2.193521 2.485982 3.487744 2.764785 7 H 2.194598 2.769913 3.075335 4.041419 3.267383 8 C 3.095597 3.965896 3.277343 4.218071 2.936356 9 H 4.041887 4.981987 4.055471 4.986990 3.466937 10 C 3.166223 3.792378 3.370245 4.100280 3.312930 11 H 4.166790 4.738926 4.214888 4.809186 4.077267 12 H 2.682767 3.039880 3.102227 3.710560 3.395190 13 O 2.475590 3.404811 2.901252 3.973598 2.647761 14 Cl 2.701512 2.747866 3.921233 4.764660 4.379034 6 7 8 9 10 6 C 0.000000 7 H 1.119819 0.000000 8 C 2.453331 3.285925 0.000000 9 H 3.298209 3.920446 1.090394 0.000000 10 C 2.958912 4.008548 1.327743 2.176604 0.000000 11 H 4.037774 5.077450 2.113469 2.579902 1.079796 12 H 2.780449 3.898538 2.138591 3.146294 1.079577 13 O 1.416999 1.971032 1.387964 1.961654 2.440105 14 Cl 1.813832 2.399508 3.163891 4.064474 3.214946 11 12 13 14 11 H 0.000000 12 H 1.795860 0.000000 13 O 3.411971 2.808080 0.000000 14 Cl 4.156159 2.777574 2.641084 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559468 -1.436928 -0.270206 2 1 0 0.010483 -2.081862 -0.963020 3 6 0 1.888792 -1.427512 -0.214160 4 1 0 2.511901 -2.049936 -0.843310 5 1 0 2.452751 -0.790404 0.458398 6 6 0 -0.300567 -0.607199 0.630764 7 1 0 -0.600096 -1.139775 1.569188 8 6 0 0.742717 1.593437 0.334802 9 1 0 1.102236 2.350714 1.032108 10 6 0 0.732375 1.641062 -0.992047 11 1 0 1.099566 2.493504 -1.543838 12 1 0 0.353973 0.862392 -1.637005 13 8 0 0.290187 0.569264 1.155005 14 17 0 -1.822883 -0.163289 -0.249852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5403987 2.0514125 1.4918220 Standard basis: VSTO-6G (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.7094452697 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000007 -0.000655 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888455. 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) = -0.358562906935E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 0.9984 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 -0.000034387 -0.000035825 -0.000030393 2 1 0.000017306 0.000012624 0.000013146 3 6 0.000023005 0.000005327 0.000009853 4 1 -0.000002045 0.000002935 0.000002854 5 1 -0.000000776 -0.000006014 -0.000002304 6 6 -0.000030878 -0.000001146 0.000012695 7 1 0.000008656 0.000004782 -0.000010799 8 6 0.000002592 0.000016129 -0.000006061 9 1 -0.000005961 -0.000001575 0.000000039 10 6 -0.000001874 -0.000007484 0.000000423 11 1 0.000002187 -0.000000044 -0.000002152 12 1 0.000004046 0.000002476 -0.000004055 13 8 0.000022353 0.000006831 0.000018858 14 17 -0.000004222 0.000000985 -0.000002105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035825 RMS 0.000013313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027992 RMS 0.000008718 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.52D-08 DEPred=-6.63D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.74D-03 DXMaxT set to 7.73D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00727 0.01965 0.02661 0.02856 Eigenvalues --- 0.02949 0.03033 0.04217 0.04630 0.06739 Eigenvalues --- 0.08030 0.13091 0.15170 0.15880 0.15994 Eigenvalues --- 0.16028 0.16100 0.16291 0.20776 0.21117 Eigenvalues --- 0.22504 0.24565 0.26199 0.30847 0.32407 Eigenvalues --- 0.33278 0.34702 0.35205 0.35655 0.35947 Eigenvalues --- 0.36058 0.36359 0.44592 0.55810 0.66738 Eigenvalues --- 0.75018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.25733075D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18975 -0.18630 -0.01968 0.01463 0.00160 Iteration 1 RMS(Cart)= 0.00024133 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06777 -0.00002 0.00000 -0.00007 -0.00007 2.06771 R2 2.51435 0.00002 -0.00002 0.00004 0.00002 2.51438 R3 2.82819 0.00002 -0.00001 0.00005 0.00004 2.82823 R4 2.04537 0.00000 -0.00001 -0.00001 -0.00002 2.04535 R5 2.04954 -0.00001 -0.00001 -0.00002 -0.00003 2.04951 R6 2.11615 -0.00001 0.00000 -0.00004 -0.00004 2.11611 R7 2.67774 0.00003 -0.00002 0.00004 0.00001 2.67775 R8 3.42765 0.00000 0.00003 0.00002 0.00005 3.42770 R9 2.06055 0.00000 -0.00001 -0.00001 -0.00002 2.06053 R10 2.50907 0.00001 0.00000 0.00000 0.00000 2.50907 R11 2.62287 0.00001 0.00002 0.00001 0.00003 2.62290 R12 2.04052 0.00000 -0.00001 0.00001 0.00000 2.04052 R13 2.04011 0.00000 0.00001 -0.00001 0.00000 2.04011 A1 2.13187 0.00000 -0.00003 0.00000 -0.00002 2.13185 A2 2.00382 0.00001 0.00004 0.00004 0.00008 2.00390 A3 2.14700 -0.00001 -0.00001 -0.00004 -0.00005 2.14695 A4 2.14911 0.00000 0.00001 0.00000 0.00001 2.14912 A5 2.15291 0.00000 -0.00002 0.00002 -0.00001 2.15290 A6 1.98113 0.00000 0.00001 -0.00002 0.00000 1.98112 A7 1.97635 0.00000 0.00003 0.00002 0.00004 1.97639 A8 2.03023 0.00000 -0.00002 0.00000 -0.00003 2.03020 A9 1.90255 0.00000 -0.00001 0.00001 0.00000 1.90255 A10 1.76842 -0.00001 0.00002 -0.00004 -0.00003 1.76839 A11 1.87419 0.00000 -0.00003 0.00003 0.00000 1.87419 A12 1.90321 0.00000 0.00002 -0.00001 0.00001 1.90322 A13 2.23537 0.00000 0.00003 0.00002 0.00005 2.23542 A14 1.81529 -0.00001 -0.00001 -0.00002 -0.00004 1.81525 A15 2.23251 0.00001 -0.00001 0.00000 -0.00001 2.23250 A16 2.13689 0.00000 0.00000 -0.00001 -0.00001 2.13688 A17 2.18202 0.00001 -0.00001 0.00002 0.00002 2.18204 A18 1.96417 0.00000 0.00001 -0.00002 -0.00001 1.96417 A19 2.12932 0.00002 0.00001 0.00000 0.00001 2.12933 D1 0.00045 0.00000 -0.00005 -0.00001 -0.00005 0.00040 D2 3.13198 0.00000 -0.00001 -0.00006 -0.00007 3.13191 D3 3.10673 0.00000 0.00000 -0.00002 -0.00002 3.10672 D4 -0.04493 0.00000 0.00003 -0.00007 -0.00004 -0.04496 D5 1.51145 0.00000 0.00034 -0.00034 0.00000 1.51146 D6 -2.73327 0.00000 0.00037 -0.00038 -0.00001 -2.73328 D7 -0.57349 0.00000 0.00037 -0.00039 -0.00002 -0.57351 D8 -1.59720 0.00000 0.00030 -0.00032 -0.00003 -1.59723 D9 0.44126 0.00000 0.00032 -0.00037 -0.00004 0.44122 D10 2.60104 0.00000 0.00032 -0.00037 -0.00005 2.60099 D11 1.06389 0.00000 0.00007 0.00033 0.00040 1.06428 D12 -3.06856 0.00000 0.00010 0.00032 0.00042 -3.06814 D13 -1.09555 0.00000 0.00008 0.00033 0.00041 -1.09514 D14 -0.00537 0.00000 0.00002 0.00000 0.00003 -0.00534 D15 -3.13082 0.00000 0.00002 0.00001 0.00003 -3.13079 D16 3.12899 0.00000 0.00006 0.00006 0.00012 3.12911 D17 0.00355 0.00000 0.00006 0.00007 0.00012 0.00367 D18 3.10912 -0.00001 -0.00029 -0.00038 -0.00067 3.10845 D19 -0.02661 -0.00001 -0.00032 -0.00042 -0.00074 -0.02735 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.015051D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3305 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4966 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0824 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1198 -DE/DX = 0.0 ! ! R7 R(6,13) 1.417 -DE/DX = 0.0 ! ! R8 R(6,14) 1.8138 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(8,10) 1.3277 -DE/DX = 0.0 ! ! R11 R(8,13) 1.388 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0798 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.1472 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.8106 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.0142 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.135 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.3525 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.5103 -DE/DX = 0.0 ! ! A7 A(1,6,7) 113.2365 -DE/DX = 0.0 ! ! A8 A(1,6,13) 116.3235 -DE/DX = 0.0 ! ! A9 A(1,6,14) 109.0083 -DE/DX = 0.0 ! ! A10 A(7,6,13) 101.3228 -DE/DX = 0.0 ! ! A11 A(7,6,14) 107.3831 -DE/DX = 0.0 ! ! A12 A(13,6,14) 109.046 -DE/DX = 0.0 ! ! A13 A(9,8,10) 128.0774 -DE/DX = 0.0 ! ! A14 A(9,8,13) 104.0082 -DE/DX = 0.0 ! ! A15 A(10,8,13) 127.9134 -DE/DX = 0.0 ! ! A16 A(8,10,11) 122.4347 -DE/DX = 0.0 ! ! A17 A(8,10,12) 125.0208 -DE/DX = 0.0 ! ! A18 A(11,10,12) 112.5389 -DE/DX = 0.0 ! ! A19 A(6,13,8) 122.0012 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.026 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.4491 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 178.0028 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -2.5741 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 86.5998 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -156.6046 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -32.8586 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -91.513 -DE/DX = 0.0 ! ! D9 D(3,1,6,13) 25.2825 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 149.0285 -DE/DX = 0.0 ! ! D11 D(1,6,13,8) 60.9563 -DE/DX = 0.0 ! ! D12 D(7,6,13,8) -175.8157 -DE/DX = 0.0 ! ! D13 D(14,6,13,8) -62.7702 -DE/DX = 0.0 ! ! D14 D(9,8,10,11) -0.3077 -DE/DX = 0.0 ! ! D15 D(9,8,10,12) -179.3826 -DE/DX = 0.0 ! ! D16 D(13,8,10,11) 179.2782 -DE/DX = 0.0 ! ! D17 D(13,8,10,12) 0.2032 -DE/DX = 0.0 ! ! D18 D(9,8,13,6) 178.1392 -DE/DX = 0.0 ! ! D19 D(10,8,13,6) -1.5248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179339 -1.545422 0.364290 2 1 0 -0.444090 -2.255841 -0.187032 3 6 0 1.420285 -1.838783 0.744192 4 1 0 1.893566 -2.789669 0.536040 5 1 0 2.058087 -1.146910 1.283461 6 6 0 -0.487848 -0.246205 0.691023 7 1 0 -1.070252 -0.276773 1.646987 8 6 0 1.234459 1.334802 -0.052553 9 1 0 1.715592 2.192745 0.417981 10 6 0 1.425970 0.858186 -1.276915 11 1 0 2.119785 1.307832 -1.971465 12 1 0 0.912968 0.006440 -1.697445 13 8 0 0.368177 0.859128 0.921990 14 17 0 -1.649241 0.172132 -0.637941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094219 0.000000 3 C 1.330539 2.125326 0.000000 4 H 2.125140 2.504484 1.082361 0.000000 5 H 2.129173 3.106923 1.084570 1.812281 0.000000 6 C 1.496615 2.193521 2.485982 3.487744 2.764785 7 H 2.194598 2.769913 3.075335 4.041419 3.267383 8 C 3.095597 3.965896 3.277343 4.218071 2.936356 9 H 4.041887 4.981987 4.055471 4.986990 3.466937 10 C 3.166223 3.792378 3.370245 4.100280 3.312930 11 H 4.166790 4.738926 4.214888 4.809186 4.077267 12 H 2.682767 3.039880 3.102227 3.710560 3.395190 13 O 2.475590 3.404811 2.901252 3.973598 2.647761 14 Cl 2.701512 2.747866 3.921233 4.764660 4.379034 6 7 8 9 10 6 C 0.000000 7 H 1.119819 0.000000 8 C 2.453331 3.285925 0.000000 9 H 3.298209 3.920446 1.090394 0.000000 10 C 2.958912 4.008548 1.327743 2.176604 0.000000 11 H 4.037774 5.077450 2.113469 2.579902 1.079796 12 H 2.780449 3.898538 2.138591 3.146294 1.079577 13 O 1.416999 1.971032 1.387964 1.961654 2.440105 14 Cl 1.813832 2.399508 3.163891 4.064474 3.214946 11 12 13 14 11 H 0.000000 12 H 1.795860 0.000000 13 O 3.411971 2.808080 0.000000 14 Cl 4.156159 2.777574 2.641084 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559468 -1.436928 -0.270206 2 1 0 0.010483 -2.081862 -0.963020 3 6 0 1.888792 -1.427512 -0.214160 4 1 0 2.511901 -2.049936 -0.843310 5 1 0 2.452751 -0.790404 0.458398 6 6 0 -0.300567 -0.607199 0.630764 7 1 0 -0.600096 -1.139775 1.569188 8 6 0 0.742717 1.593437 0.334802 9 1 0 1.102236 2.350714 1.032108 10 6 0 0.732375 1.641062 -0.992047 11 1 0 1.099566 2.493504 -1.543838 12 1 0 0.353973 0.862392 -1.637005 13 8 0 0.290187 0.569264 1.155005 14 17 0 -1.822883 -0.163289 -0.249852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5403987 2.0514125 1.4918220 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14292 -1.04329 -0.99502 -0.97567 -0.89710 Alpha occ. eigenvalues -- -0.80096 -0.71873 -0.65285 -0.62977 -0.61799 Alpha occ. eigenvalues -- -0.55098 -0.54908 -0.50419 -0.48566 -0.47353 Alpha occ. eigenvalues -- -0.45997 -0.40962 -0.40228 -0.39752 -0.36103 Alpha virt. eigenvalues -- 0.00247 0.02352 0.03936 0.05250 0.11417 Alpha virt. eigenvalues -- 0.13120 0.16618 0.18331 0.18557 0.19653 Alpha virt. eigenvalues -- 0.19973 0.21100 0.21739 0.22398 0.24106 Alpha virt. eigenvalues -- 3.29297 3.29638 3.29780 3.32213 3.32231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14292 -1.04329 -0.99502 -0.97567 -0.89710 1 1 C 1S 0.16242 0.49330 0.24660 -0.17237 0.02777 2 1PX -0.00409 0.03552 0.12600 -0.14380 0.22818 3 1PY 0.06634 0.03858 -0.01852 0.02477 -0.08834 4 1PZ 0.05083 0.06198 -0.03204 0.00170 -0.10098 5 2 H 1S 0.04403 0.18517 0.09567 -0.04867 0.01461 6 3 C 1S 0.09796 0.35626 0.30373 -0.27209 0.33465 7 1PX -0.05093 -0.14952 -0.07577 0.05720 0.01232 8 1PY 0.02122 0.00295 -0.00014 0.00788 -0.03024 9 1PZ 0.01291 0.00583 -0.01353 0.00203 -0.03245 10 4 H 1S 0.02460 0.12263 0.12257 -0.11156 0.17593 11 5 H 1S 0.04877 0.12733 0.11843 -0.10619 0.13693 12 6 C 1S 0.34054 0.39032 -0.14785 0.09530 -0.39294 13 1PX 0.10401 0.02552 0.05055 -0.15884 -0.03281 14 1PY 0.16534 -0.13347 -0.10407 0.00666 0.02582 15 1PZ 0.03333 -0.07308 -0.11476 -0.06243 -0.07955 16 7 H 1S 0.11018 0.16457 -0.08701 0.03010 -0.21018 17 8 C 1S 0.27747 -0.25491 0.45936 0.21172 0.01003 18 1PX -0.07688 0.02958 0.03420 0.00964 -0.02050 19 1PY -0.17497 0.04899 0.05652 0.05774 -0.06737 20 1PZ 0.07598 -0.06641 -0.16488 -0.13321 0.24581 21 9 H 1S 0.08101 -0.11064 0.18194 0.07691 0.05257 22 10 C 1S 0.10783 -0.09493 0.45977 0.27273 -0.28795 23 1PX -0.01507 0.00080 0.01164 -0.00068 -0.00354 24 1PY -0.03961 -0.00563 0.00356 0.00976 -0.01185 25 1PZ 0.07461 -0.07199 0.15110 0.07457 -0.00111 26 11 H 1S 0.01999 -0.02962 0.17841 0.11066 -0.13776 27 12 H 1S 0.05228 -0.01224 0.16808 0.10147 -0.12629 28 13 O 1S 0.75241 -0.27421 -0.23315 -0.18440 0.13760 29 1PX -0.02237 -0.07753 0.12135 -0.02444 0.14327 30 1PY -0.03980 -0.21874 0.19444 0.04420 0.29574 31 1PZ -0.21111 0.04302 -0.07383 -0.04136 0.02360 32 14 Cl 1S 0.10640 0.28700 -0.20765 0.76087 0.48181 33 1PX 0.08342 0.10973 -0.03337 0.10217 -0.09339 34 1PY -0.00153 -0.05589 0.01233 -0.03145 0.02324 35 1PZ 0.04116 0.05176 -0.04992 0.05688 -0.05466 36 1D 0 -0.00658 -0.00551 -0.00767 -0.00115 0.00174 37 1D+1 0.01980 0.00909 -0.01273 0.00213 -0.01318 38 1D-1 0.00146 -0.00635 0.00040 -0.00317 0.00706 39 1D+2 0.01878 0.01099 -0.00116 0.00180 -0.01072 40 1D-2 0.00343 -0.02008 0.00372 0.00172 0.00603 6 7 8 9 10 O O O O O Eigenvalues -- -0.80096 -0.71873 -0.65285 -0.62977 -0.61799 1 1 C 1S 0.29093 0.28215 0.08677 0.06710 0.07471 2 1PX -0.26832 -0.06541 0.02486 0.14461 0.13696 3 1PY -0.01098 -0.09146 -0.25481 0.18245 -0.13703 4 1PZ 0.00636 -0.17186 -0.11279 0.24668 -0.22401 5 2 H 1S 0.20711 0.24648 0.17151 -0.18385 0.13135 6 3 C 1S -0.30201 -0.20816 -0.03192 -0.08257 -0.04567 7 1PX -0.17356 -0.26334 -0.09791 -0.24314 -0.19166 8 1PY -0.00819 -0.04423 -0.16726 0.19214 -0.14219 9 1PZ -0.00411 -0.08768 -0.10250 0.21865 -0.18964 10 4 H 1S -0.19343 -0.14796 0.04403 -0.28665 0.02567 11 5 H 1S -0.19368 -0.22836 -0.14721 0.03757 -0.21934 12 6 C 1S 0.11852 -0.24806 -0.04158 -0.07788 -0.08083 13 1PX -0.01686 0.13990 -0.10272 0.41484 0.02331 14 1PY -0.25151 0.04411 -0.12749 -0.05332 0.35319 15 1PZ -0.20831 -0.17866 0.31778 0.06096 0.04551 16 7 H 1S 0.02994 -0.24423 0.21174 -0.07149 -0.13451 17 8 C 1S 0.21613 -0.27691 0.03069 0.05886 0.14228 18 1PX 0.00508 -0.07640 0.12795 0.19060 -0.03343 19 1PY -0.00832 -0.17132 0.32692 0.09446 0.11410 20 1PZ 0.26030 -0.09663 0.10695 -0.04867 -0.24416 21 9 H 1S 0.18720 -0.25790 0.23490 0.09322 0.01039 22 10 C 1S -0.29807 0.21994 0.07499 -0.04370 -0.14139 23 1PX -0.00216 -0.03906 0.10501 0.10252 -0.01637 24 1PY -0.01024 -0.07023 0.25839 0.07705 0.02165 25 1PZ 0.12548 -0.25695 -0.07878 0.11964 0.41097 26 11 H 1S -0.18000 0.14517 0.20725 -0.00329 -0.20346 27 12 H 1S -0.16995 0.23523 -0.07115 -0.12369 -0.22932 28 13 O 1S -0.09509 0.17413 0.22280 0.01173 -0.08760 29 1PX 0.16991 0.04404 -0.05958 0.24848 -0.31138 30 1PY 0.31827 0.00457 -0.03509 -0.29948 -0.26140 31 1PZ -0.07401 0.01799 0.47897 0.06527 -0.17589 32 14 Cl 1S -0.09891 0.07703 0.04322 0.14521 0.00599 33 1PX 0.07396 -0.06217 -0.14494 -0.30474 0.00349 34 1PY -0.07907 0.03454 -0.04000 0.08751 0.10755 35 1PZ 0.00418 -0.13256 0.02770 -0.19310 0.01835 36 1D 0 -0.00801 -0.00635 0.00919 0.00019 0.00011 37 1D+1 0.00039 -0.01600 0.00300 -0.00852 0.00309 38 1D-1 -0.00098 0.00552 -0.00162 0.00157 0.00791 39 1D+2 0.00155 -0.00067 -0.00955 -0.00368 0.00232 40 1D-2 -0.01485 0.00191 -0.00496 0.00244 0.00705 11 12 13 14 15 O O O O O Eigenvalues -- -0.55098 -0.54908 -0.50419 -0.48566 -0.47353 1 1 C 1S -0.02970 -0.02323 0.07991 -0.01029 -0.04225 2 1PX -0.37496 0.28006 -0.16486 0.06217 0.17320 3 1PY -0.14687 -0.13249 -0.08435 -0.05683 0.05916 4 1PZ -0.07758 0.09274 -0.03694 0.12328 -0.19625 5 2 H 1S 0.21357 -0.10076 0.16832 -0.06838 -0.01673 6 3 C 1S -0.01743 -0.00871 0.00958 0.01261 0.01473 7 1PX 0.40055 -0.26895 0.09184 -0.05684 -0.14624 8 1PY -0.16170 -0.09063 0.30583 -0.11059 0.15183 9 1PZ -0.11381 0.01273 0.36447 0.01937 -0.05367 10 4 H 1S 0.27108 -0.08714 -0.24628 0.02129 -0.10393 11 5 H 1S 0.03893 -0.13579 0.33494 -0.05915 0.00640 12 6 C 1S -0.01637 -0.00638 -0.11836 0.00812 -0.03674 13 1PX 0.17377 -0.13002 -0.10618 -0.06720 -0.29480 14 1PY -0.17652 -0.23332 -0.07289 -0.09918 0.09242 15 1PZ 0.07330 0.38426 -0.03459 -0.02271 -0.10151 16 7 H 1S 0.05964 0.34060 -0.03619 0.03585 -0.05039 17 8 C 1S 0.02535 0.03382 -0.02386 -0.07483 -0.01757 18 1PX 0.13563 -0.13035 -0.18017 -0.09475 0.35387 19 1PY -0.15927 -0.25395 0.05159 -0.24467 -0.12057 20 1PZ -0.20905 -0.12692 -0.27264 -0.15585 -0.11995 21 9 H 1S -0.13280 -0.19617 -0.16802 -0.30617 -0.04460 22 10 C 1S 0.00075 0.03573 0.02612 0.02033 0.01470 23 1PX 0.05494 -0.14840 -0.08535 0.25390 0.22630 24 1PY -0.12566 -0.32183 0.03500 0.51937 -0.14258 25 1PZ 0.22067 0.11943 0.28655 0.10935 0.11394 26 11 H 1S -0.13401 -0.22920 -0.09615 0.33262 -0.06389 27 12 H 1S -0.04798 0.13711 -0.10652 -0.38580 -0.01955 28 13 O 1S 0.05548 -0.04421 0.16572 0.01515 0.09960 29 1PX 0.35214 0.06254 -0.27961 0.09662 0.40290 30 1PY -0.21212 0.18055 0.16132 0.15773 -0.15841 31 1PZ 0.02149 0.00202 0.32032 -0.24693 0.23799 32 14 Cl 1S 0.05565 0.03322 -0.00374 -0.00643 -0.07074 33 1PX -0.19402 -0.21613 0.00683 -0.06583 0.35242 34 1PY -0.06265 0.00876 -0.06480 -0.13283 -0.22690 35 1PZ -0.17056 0.08133 -0.00921 0.14403 0.27844 36 1D 0 -0.00208 0.00789 -0.00057 0.00013 0.00163 37 1D+1 -0.00733 0.00164 -0.00008 0.00495 0.00083 38 1D-1 -0.00125 -0.00705 0.00296 -0.00071 -0.00352 39 1D+2 -0.00418 -0.00730 -0.00353 -0.00317 0.00252 40 1D-2 -0.00652 0.00392 -0.00101 -0.00325 -0.00572 16 17 18 19 20 O O O O O Eigenvalues -- -0.45997 -0.40962 -0.40228 -0.39752 -0.36103 1 1 C 1S -0.00647 0.02137 0.06869 0.03472 0.03888 2 1PX 0.04679 -0.04122 -0.10175 -0.06224 -0.05055 3 1PY 0.29736 -0.24872 0.36647 -0.20613 0.03868 4 1PZ 0.26564 0.25432 -0.19074 0.32201 0.09543 5 2 H 1S -0.29928 0.00274 -0.01531 -0.02825 -0.03191 6 3 C 1S 0.02137 -0.00536 -0.01660 -0.00473 -0.00453 7 1PX -0.04043 0.00870 0.07366 0.01766 0.01519 8 1PY -0.21451 -0.25768 0.25560 -0.30569 -0.04085 9 1PZ -0.25035 0.23386 -0.31426 0.24584 0.00223 10 4 H 1S 0.21294 0.01238 0.06187 0.03763 0.02871 11 5 H 1S -0.24401 -0.00156 -0.01938 -0.02195 -0.01988 12 6 C 1S 0.04258 -0.00093 0.02540 -0.04195 0.02062 13 1PX 0.07755 -0.02551 0.07654 0.06004 0.01701 14 1PY -0.17006 0.00221 -0.07174 0.07875 -0.01183 15 1PZ -0.26621 -0.06534 -0.04561 -0.18999 -0.02851 16 7 H 1S -0.11203 -0.04486 -0.00277 -0.23699 -0.01226 17 8 C 1S -0.03244 -0.01602 -0.01386 0.00020 -0.00271 18 1PX -0.12080 0.05266 -0.04458 0.03421 0.41129 19 1PY 0.10899 -0.02897 0.00198 0.09593 -0.18719 20 1PZ -0.17654 -0.03646 -0.02902 0.00586 -0.01136 21 9 H 1S -0.08258 -0.03221 -0.03756 0.07928 -0.00497 22 10 C 1S 0.02971 0.00961 0.00919 0.02043 0.00439 23 1PX -0.11831 0.01940 -0.00999 -0.05942 0.62311 24 1PY 0.00178 0.00477 0.02030 -0.12960 -0.28420 25 1PZ 0.19347 0.03776 0.03476 -0.03535 -0.01441 26 11 H 1S -0.09084 -0.00092 0.00165 -0.07765 -0.00246 27 12 H 1S -0.03211 -0.01951 -0.02044 0.08866 -0.00272 28 13 O 1S 0.16465 0.02571 0.01749 0.03337 0.00384 29 1PX -0.07537 0.15586 -0.00382 -0.06406 -0.47003 30 1PY 0.12358 0.00264 0.08758 -0.09767 0.22872 31 1PZ 0.40163 0.12529 0.11594 0.00107 0.02665 32 14 Cl 1S -0.00966 -0.00794 0.01209 -0.01092 0.00829 33 1PX 0.16882 0.30825 -0.36499 -0.28479 -0.11832 34 1PY -0.10894 0.75905 0.37034 -0.36018 0.07071 35 1PZ -0.19086 0.15024 0.57241 0.55650 -0.11249 36 1D 0 -0.00369 0.00017 -0.00116 -0.00319 0.00146 37 1D+1 -0.00030 0.00044 -0.00230 -0.00145 0.00395 38 1D-1 -0.00081 -0.00071 0.00031 0.00092 0.00326 39 1D+2 0.00198 0.00005 0.00195 0.00090 0.00227 40 1D-2 -0.00065 -0.00165 -0.00143 0.00214 -0.00114 21 22 23 24 25 V V V V V Eigenvalues -- 0.00247 0.02352 0.03936 0.05250 0.11417 1 1 C 1S 0.02451 0.01263 0.04663 -0.02363 -0.29015 2 1PX -0.02080 0.01100 -0.02998 0.02162 0.34025 3 1PY -0.30038 0.32884 0.08899 -0.21537 -0.34189 4 1PZ 0.32818 -0.29734 0.00068 0.15754 -0.33162 5 2 H 1S 0.01418 0.05001 0.03153 0.05939 0.00021 6 3 C 1S -0.02846 -0.03469 -0.02884 -0.01385 -0.00850 7 1PX 0.04966 0.03714 0.02809 0.01164 0.06962 8 1PY 0.38053 -0.31655 -0.04251 0.14366 -0.03898 9 1PZ -0.36687 0.30616 0.03551 -0.14524 -0.04651 10 4 H 1S 0.01560 0.01541 0.02422 -0.00194 -0.16740 11 5 H 1S -0.00492 -0.00858 -0.00787 0.00726 0.06799 12 6 C 1S -0.23988 -0.11363 -0.06450 0.31222 0.36035 13 1PX 0.33825 0.41989 0.25444 0.08584 0.43322 14 1PY -0.19271 0.03872 0.10247 0.47632 -0.18933 15 1PZ 0.21992 0.24362 0.19028 0.02347 -0.30841 16 7 H 1S -0.04128 0.07263 -0.00433 -0.12575 0.02687 17 8 C 1S 0.00500 0.06494 0.08029 0.17531 -0.09473 18 1PX -0.11055 -0.32424 0.52081 -0.26927 0.11138 19 1PY 0.05692 0.00245 -0.39448 -0.25571 0.11106 20 1PZ -0.00013 0.07399 0.05648 0.18530 -0.04510 21 9 H 1S 0.02100 -0.04117 -0.04406 -0.10662 -0.02572 22 10 C 1S -0.00263 -0.00522 -0.00994 0.00759 0.03081 23 1PX 0.12362 0.26961 -0.50170 0.10312 -0.02641 24 1PY -0.06662 -0.10668 0.23533 -0.04451 0.02086 25 1PZ -0.02341 -0.00391 0.00860 0.00723 0.03741 26 11 H 1S -0.00371 0.03336 0.03848 0.08429 -0.04289 27 12 H 1S -0.00087 -0.01794 -0.01540 -0.05099 0.02338 28 13 O 1S 0.00937 -0.10580 -0.10136 -0.23732 0.03322 29 1PX -0.09024 0.02690 -0.19045 0.13201 -0.01835 30 1PY -0.03577 0.04744 0.12135 0.07359 0.19162 31 1PZ -0.09595 0.12149 0.14033 0.43604 0.00123 32 14 Cl 1S 0.04164 0.03445 0.02064 -0.01701 0.00134 33 1PX 0.38835 0.27739 0.15593 -0.14051 -0.00522 34 1PY -0.09527 -0.10447 -0.07601 -0.03749 0.00414 35 1PZ 0.20465 0.16809 0.08986 -0.08018 0.04692 36 1D 0 0.00254 0.00204 0.00223 -0.00054 -0.00410 37 1D+1 -0.01004 -0.01041 -0.00526 0.00747 0.00060 38 1D-1 0.00293 0.00481 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0.00502 0.01588 15 1PZ -0.08725 -0.00413 -0.04067 0.02516 0.02741 16 7 H 1S 0.06391 -0.03645 0.01806 -0.01623 -0.01818 17 8 C 1S -0.14587 -0.00009 0.00672 0.06123 -0.00807 18 1PX 0.04796 -0.00054 -0.00513 0.10179 -0.03500 19 1PY 0.06672 0.00336 0.00380 0.22575 -0.05900 20 1PZ 0.63164 -0.01557 0.01999 -0.00467 -0.24631 21 9 H 1S -0.28288 0.00464 -0.01584 -0.18021 0.13919 22 10 C 1S 0.17940 -0.00065 -0.01650 -0.13284 -0.57941 23 1PX 0.02195 0.00162 0.00466 -0.25038 0.05476 24 1PY 0.01925 0.00628 0.01105 -0.55400 0.08727 25 1PZ 0.56539 -0.01314 0.02060 0.02091 0.23554 26 11 H 1S 0.11953 -0.01205 0.01139 0.60384 0.39684 27 12 H 1S 0.23092 -0.00174 0.02968 -0.37615 0.59077 28 13 O 1S -0.02515 0.00259 0.00603 0.03285 0.00772 29 1PX -0.07565 0.00000 -0.02366 0.02537 0.02489 30 1PY -0.15447 0.01232 -0.02462 0.05549 0.05158 31 1PZ -0.03203 0.00198 -0.00246 -0.04646 0.01620 32 14 Cl 1S -0.00045 -0.00066 -0.00163 0.00079 -0.00162 33 1PX -0.00388 -0.00206 -0.00699 0.00453 -0.01044 34 1PY 0.00687 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0.00000 0.00000 0.00000 1.05840 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84538 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.83995 12 6 C 1S 0.00000 1.12789 13 1PX 0.00000 0.00000 0.81917 14 1PY 0.00000 0.00000 0.00000 0.83089 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98219 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.83209 17 8 C 1S 0.00000 1.11144 18 1PX 0.00000 0.00000 0.91976 19 1PY 0.00000 0.00000 0.00000 0.85242 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94474 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84355 22 10 C 1S 0.00000 1.11632 23 1PX 0.00000 0.00000 1.15596 24 1PY 0.00000 0.00000 0.00000 1.17746 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.04372 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.82181 27 12 H 1S 0.00000 0.81183 28 13 O 1S 0.00000 0.00000 1.83454 29 1PX 0.00000 0.00000 0.00000 1.73639 30 1PY 0.00000 0.00000 0.00000 0.00000 1.35123 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.47278 32 14 Cl 1S 0.00000 1.99267 33 1PX 0.00000 0.00000 1.45455 34 1PY 0.00000 0.00000 0.00000 1.94064 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.82427 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D 0 0.00085 37 1D+1 0.00000 0.00253 38 1D-1 0.00000 0.00000 0.00057 39 1D+2 0.00000 0.00000 0.00000 0.00164 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00177 Gross orbital populations: 1 1 1 C 1S 1.12103 2 1PX 1.01441 3 1PY 1.04334 4 1PZ 1.05020 5 2 H 1S 0.82552 6 3 C 1S 1.12183 7 1PX 1.02506 8 1PY 1.04921 9 1PZ 1.05840 10 4 H 1S 0.84538 11 5 H 1S 0.83995 12 6 C 1S 1.12789 13 1PX 0.81917 14 1PY 0.83089 15 1PZ 0.98219 16 7 H 1S 0.83209 17 8 C 1S 1.11144 18 1PX 0.91976 19 1PY 0.85242 20 1PZ 0.94474 21 9 H 1S 0.84355 22 10 C 1S 1.11632 23 1PX 1.15596 24 1PY 1.17746 25 1PZ 1.04372 26 11 H 1S 0.82181 27 12 H 1S 0.81183 28 13 O 1S 1.83454 29 1PX 1.73639 30 1PY 1.35123 31 1PZ 1.47278 32 14 Cl 1S 1.99267 33 1PX 1.45455 34 1PY 1.94064 35 1PZ 1.82427 36 1D 0 0.00085 37 1D+1 0.00253 38 1D-1 0.00057 39 1D+2 0.00164 40 1D-2 0.00177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.228980 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.825518 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254504 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845381 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839954 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.760145 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832090 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.828357 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843548 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.493461 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.821813 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811826 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 O 6.394937 0.000000 14 Cl 0.000000 7.219484 Mulliken charges: 1 1 C -0.228980 2 H 0.174482 3 C -0.254504 4 H 0.154619 5 H 0.160046 6 C 0.239855 7 H 0.167910 8 C 0.171643 9 H 0.156452 10 C -0.493461 11 H 0.178187 12 H 0.188174 13 O -0.394937 14 Cl -0.219484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054498 3 C 0.060160 6 C 0.407765 8 C 0.328095 10 C -0.127100 13 O -0.394937 14 Cl -0.219484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1697 Y= -0.8870 Z= 0.0704 Tot= 2.3450 N-N= 1.877094452697D+02 E-N=-3.272223724563D+02 KE=-2.213188501190D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.142920 -0.934417 2 O -1.043294 -0.940311 3 O -0.995017 -0.928679 4 O -0.975672 -0.696705 5 O -0.897099 -0.747857 6 O -0.800964 -0.736601 7 O -0.718727 -0.706231 8 O -0.652854 -0.560205 9 O -0.629769 -0.527501 10 O -0.617989 -0.526177 11 O -0.550982 -0.459542 12 O -0.549082 -0.499571 13 O -0.504191 -0.440174 14 O -0.485664 -0.467024 15 O -0.473531 -0.348529 16 O -0.459969 -0.389895 17 O -0.409624 -0.274672 18 O -0.402281 -0.284546 19 O -0.397517 -0.300745 20 O -0.361027 -0.296558 21 V 0.002467 -0.217912 22 V 0.023522 -0.216716 23 V 0.039357 -0.213217 24 V 0.052502 -0.167460 25 V 0.114174 -0.183237 26 V 0.131202 -0.109994 27 V 0.166176 -0.228413 28 V 0.183306 -0.225188 29 V 0.185566 -0.207363 30 V 0.196533 -0.196020 31 V 0.199729 -0.139758 32 V 0.210995 -0.227375 33 V 0.217389 -0.225095 34 V 0.223978 -0.211261 35 V 0.241060 -0.237688 36 V 3.292974 3.204601 37 V 3.296377 3.201438 38 V 3.297799 3.201931 39 V 3.322133 3.202315 40 V 3.322305 3.202590 Total kinetic energy from orbitals=-2.213188501190D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C5H7Cl1O1|AS6115|26-Feb-2 018|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint||vinyl-allyl-ether-min||0,1|C,0.1793394751,-1.5454216287,0. 3642900287|H,-0.4440897695,-2.2558414548,-0.1870317886|C,1.4202851214, -1.8387832075,0.7441924451|H,1.8935658863,-2.7896688906,0.5360404435|H ,2.0580868461,-1.1469095973,1.2834613474|C,-0.4878481039,-0.2462050577 ,0.6910231491|H,-1.0702516945,-0.2767726011,1.6469867847|C,1.234459228 6,1.3348017078,-0.0525531739|H,1.7155920172,2.1927453828,0.4179810214| C,1.425969818,0.8581857249,-1.2769153697|H,2.1197846808,1.307832361,-1 .971464719|H,0.9129680146,0.0064402143,-1.6974453727|O,0.3681774782,0. 8591276017,0.9219903404|Cl,-1.6492409984,0.1721324451,-0.6379411362||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0358563|RMSD=4.979e-009|RMSF=1 .331e-005|Dipole=0.6846011,-0.5064371,0.3550128|PG=C01 [X(C5H7Cl1O1)]| |@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 19:49:11 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.chk" --------------------- vinyl-allyl-ether-min --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1793394751,-1.5454216287,0.3642900287 H,0,-0.4440897695,-2.2558414548,-0.1870317886 C,0,1.4202851214,-1.8387832075,0.7441924451 H,0,1.8935658863,-2.7896688906,0.5360404435 H,0,2.0580868461,-1.1469095973,1.2834613474 C,0,-0.4878481039,-0.2462050577,0.6910231491 H,0,-1.0702516945,-0.2767726011,1.6469867847 C,0,1.2344592286,1.3348017078,-0.0525531739 H,0,1.7155920172,2.1927453828,0.4179810214 C,0,1.425969818,0.8581857249,-1.2769153697 H,0,2.1197846808,1.307832361,-1.971464719 H,0,0.9129680146,0.0064402143,-1.6974453727 O,0,0.3681774782,0.8591276017,0.9219903404 Cl,0,-1.6492409984,0.1721324451,-0.6379411362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3305 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4966 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0824 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0846 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1198 calculate D2E/DX2 analytically ! ! R7 R(6,13) 1.417 calculate D2E/DX2 analytically ! ! R8 R(6,14) 1.8138 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.3277 calculate D2E/DX2 analytically ! ! R11 R(8,13) 1.388 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0798 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.1472 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.8106 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 123.0142 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.135 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.3525 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.5103 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 113.2365 calculate D2E/DX2 analytically ! ! A8 A(1,6,13) 116.3235 calculate D2E/DX2 analytically ! ! A9 A(1,6,14) 109.0083 calculate D2E/DX2 analytically ! ! A10 A(7,6,13) 101.3228 calculate D2E/DX2 analytically ! ! A11 A(7,6,14) 107.3831 calculate D2E/DX2 analytically ! ! A12 A(13,6,14) 109.046 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 128.0774 calculate D2E/DX2 analytically ! ! A14 A(9,8,13) 104.0082 calculate D2E/DX2 analytically ! ! A15 A(10,8,13) 127.9134 calculate D2E/DX2 analytically ! ! A16 A(8,10,11) 122.4347 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 125.0208 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 112.5389 calculate D2E/DX2 analytically ! ! A19 A(6,13,8) 122.0012 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.026 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.4491 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 178.0028 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -2.5741 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 86.5998 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -156.6046 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) -32.8586 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -91.513 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,13) 25.2825 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,14) 149.0285 calculate D2E/DX2 analytically ! ! D11 D(1,6,13,8) 60.9563 calculate D2E/DX2 analytically ! ! D12 D(7,6,13,8) -175.8157 calculate D2E/DX2 analytically ! ! D13 D(14,6,13,8) -62.7702 calculate D2E/DX2 analytically ! ! D14 D(9,8,10,11) -0.3077 calculate D2E/DX2 analytically ! ! D15 D(9,8,10,12) -179.3826 calculate D2E/DX2 analytically ! ! D16 D(13,8,10,11) 179.2782 calculate D2E/DX2 analytically ! ! D17 D(13,8,10,12) 0.2032 calculate D2E/DX2 analytically ! ! D18 D(9,8,13,6) 178.1392 calculate D2E/DX2 analytically ! ! D19 D(10,8,13,6) -1.5248 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179339 -1.545422 0.364290 2 1 0 -0.444090 -2.255841 -0.187032 3 6 0 1.420285 -1.838783 0.744192 4 1 0 1.893566 -2.789669 0.536040 5 1 0 2.058087 -1.146910 1.283461 6 6 0 -0.487848 -0.246205 0.691023 7 1 0 -1.070252 -0.276773 1.646987 8 6 0 1.234459 1.334802 -0.052553 9 1 0 1.715592 2.192745 0.417981 10 6 0 1.425970 0.858186 -1.276915 11 1 0 2.119785 1.307832 -1.971465 12 1 0 0.912968 0.006440 -1.697445 13 8 0 0.368177 0.859128 0.921990 14 17 0 -1.649241 0.172132 -0.637941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094219 0.000000 3 C 1.330539 2.125326 0.000000 4 H 2.125140 2.504484 1.082361 0.000000 5 H 2.129173 3.106923 1.084570 1.812281 0.000000 6 C 1.496615 2.193521 2.485982 3.487744 2.764785 7 H 2.194598 2.769913 3.075335 4.041419 3.267383 8 C 3.095597 3.965896 3.277343 4.218071 2.936356 9 H 4.041887 4.981987 4.055471 4.986990 3.466937 10 C 3.166223 3.792378 3.370245 4.100280 3.312930 11 H 4.166790 4.738926 4.214888 4.809186 4.077267 12 H 2.682767 3.039880 3.102227 3.710560 3.395190 13 O 2.475590 3.404811 2.901252 3.973598 2.647761 14 Cl 2.701512 2.747866 3.921233 4.764660 4.379034 6 7 8 9 10 6 C 0.000000 7 H 1.119819 0.000000 8 C 2.453331 3.285925 0.000000 9 H 3.298209 3.920446 1.090394 0.000000 10 C 2.958912 4.008548 1.327743 2.176604 0.000000 11 H 4.037774 5.077450 2.113469 2.579902 1.079796 12 H 2.780449 3.898538 2.138591 3.146294 1.079577 13 O 1.416999 1.971032 1.387964 1.961654 2.440105 14 Cl 1.813832 2.399508 3.163891 4.064474 3.214946 11 12 13 14 11 H 0.000000 12 H 1.795860 0.000000 13 O 3.411971 2.808080 0.000000 14 Cl 4.156159 2.777574 2.641084 0.000000 Stoichiometry C5H7ClO Framework group C1[X(C5H7ClO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559468 -1.436928 -0.270206 2 1 0 0.010483 -2.081862 -0.963020 3 6 0 1.888792 -1.427512 -0.214160 4 1 0 2.511901 -2.049936 -0.843310 5 1 0 2.452751 -0.790404 0.458398 6 6 0 -0.300567 -0.607199 0.630764 7 1 0 -0.600096 -1.139775 1.569188 8 6 0 0.742717 1.593437 0.334802 9 1 0 1.102236 2.350714 1.032108 10 6 0 0.732375 1.641062 -0.992047 11 1 0 1.099566 2.493504 -1.543838 12 1 0 0.353973 0.862392 -1.637005 13 8 0 0.290187 0.569264 1.155005 14 17 0 -1.822883 -0.163289 -0.249852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5403987 2.0514125 1.4918220 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.057240455790 -2.715399971335 -0.510615328388 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 0.019810367263 -3.934149574256 -1.819844742771 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 C3 Shell 3 SP 6 bf 6 - 9 3.569299364649 -2.697606232842 -0.404703867030 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.746804261681 -3.873817583351 -1.593624079207 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 H5 Shell 5 S 6 bf 11 - 11 4.635027551157 -1.493646755702 0.866247254162 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 -0.567990253098 -1.147439318150 1.191971210349 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 -1.134017857661 -2.153862226918 2.965335923092 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 1.403530940070 3.011158598591 0.632683892972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.082923290622 4.442205198559 1.950401509478 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 C10 Shell 10 SP 6 bf 22 - 25 1.383988500402 3.101157377663 -1.874696271783 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 H11 Shell 11 S 6 bf 26 - 26 2.077878386502 4.712039112879 -2.917430896809 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 H12 Shell 12 S 6 bf 27 - 27 0.668912310849 1.629684398445 -3.093491613204 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 O13 Shell 13 SP 6 bf 28 - 31 0.548374717950 1.075753809174 2.182643934698 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom Cl14 Shell 14 SPD 6 bf 32 - 40 -3.444750005935 -0.308570927448 -0.472151920532 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 246 primitive gaussians, 41 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.7094452697 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\vinyl-allyl-ether-min.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=1888455. 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) = -0.358562906920E-01 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9984 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=1871273. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.43D-01 Max=2.93D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=3.27D-02 Max=1.47D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=6.20D-03 Max=4.23D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.25D-03 Max=9.90D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=2.36D-04 Max=1.27D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=3.33D-05 Max=1.79D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=6.64D-06 Max=3.44D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 32 RMS=1.26D-06 Max=7.71D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 7 RMS=2.04D-07 Max=9.70D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 3 RMS=2.98D-08 Max=1.38D-07 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=2.45D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.51 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14292 -1.04329 -0.99502 -0.97567 -0.89710 Alpha occ. eigenvalues -- -0.80096 -0.71873 -0.65285 -0.62977 -0.61799 Alpha occ. eigenvalues -- -0.55098 -0.54908 -0.50419 -0.48566 -0.47353 Alpha occ. eigenvalues -- -0.45997 -0.40962 -0.40228 -0.39752 -0.36103 Alpha virt. eigenvalues -- 0.00247 0.02352 0.03936 0.05250 0.11417 Alpha virt. eigenvalues -- 0.13120 0.16618 0.18331 0.18557 0.19653 Alpha virt. eigenvalues -- 0.19973 0.21100 0.21739 0.22398 0.24106 Alpha virt. eigenvalues -- 3.29297 3.29638 3.29780 3.32213 3.32231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14292 -1.04329 -0.99502 -0.97567 -0.89710 1 1 C 1S 0.16242 0.49330 0.24660 -0.17237 0.02777 2 1PX -0.00409 0.03552 0.12600 -0.14380 0.22818 3 1PY 0.06634 0.03858 -0.01852 0.02477 -0.08834 4 1PZ 0.05083 0.06198 -0.03204 0.00170 -0.10098 5 2 H 1S 0.04403 0.18517 0.09567 -0.04867 0.01461 6 3 C 1S 0.09796 0.35626 0.30373 -0.27209 0.33465 7 1PX -0.05093 -0.14952 -0.07577 0.05720 0.01232 8 1PY 0.02122 0.00295 -0.00014 0.00788 -0.03024 9 1PZ 0.01291 0.00583 -0.01353 0.00203 -0.03245 10 4 H 1S 0.02460 0.12263 0.12257 -0.11156 0.17593 11 5 H 1S 0.04877 0.12733 0.11843 -0.10619 0.13693 12 6 C 1S 0.34054 0.39032 -0.14785 0.09530 -0.39294 13 1PX 0.10401 0.02552 0.05055 -0.15884 -0.03281 14 1PY 0.16534 -0.13347 -0.10407 0.00666 0.02582 15 1PZ 0.03333 -0.07308 -0.11476 -0.06243 -0.07955 16 7 H 1S 0.11018 0.16457 -0.08701 0.03010 -0.21018 17 8 C 1S 0.27747 -0.25491 0.45936 0.21172 0.01003 18 1PX -0.07688 0.02958 0.03420 0.00964 -0.02050 19 1PY -0.17497 0.04899 0.05652 0.05774 -0.06737 20 1PZ 0.07598 -0.06641 -0.16488 -0.13321 0.24581 21 9 H 1S 0.08101 -0.11064 0.18194 0.07691 0.05257 22 10 C 1S 0.10783 -0.09493 0.45977 0.27273 -0.28795 23 1PX -0.01507 0.00080 0.01164 -0.00068 -0.00354 24 1PY -0.03961 -0.00563 0.00356 0.00976 -0.01185 25 1PZ 0.07461 -0.07199 0.15110 0.07457 -0.00111 26 11 H 1S 0.01999 -0.02962 0.17841 0.11066 -0.13776 27 12 H 1S 0.05228 -0.01224 0.16808 0.10147 -0.12629 28 13 O 1S 0.75241 -0.27421 -0.23315 -0.18440 0.13760 29 1PX -0.02237 -0.07753 0.12135 -0.02444 0.14327 30 1PY -0.03980 -0.21874 0.19444 0.04420 0.29574 31 1PZ -0.21111 0.04302 -0.07383 -0.04136 0.02360 32 14 Cl 1S 0.10640 0.28700 -0.20765 0.76087 0.48181 33 1PX 0.08342 0.10973 -0.03337 0.10217 -0.09339 34 1PY -0.00153 -0.05589 0.01233 -0.03145 0.02324 35 1PZ 0.04116 0.05176 -0.04992 0.05688 -0.05466 36 1D 0 -0.00658 -0.00551 -0.00767 -0.00115 0.00174 37 1D+1 0.01980 0.00909 -0.01273 0.00213 -0.01318 38 1D-1 0.00146 -0.00635 0.00040 -0.00317 0.00706 39 1D+2 0.01878 0.01099 -0.00116 0.00180 -0.01072 40 1D-2 0.00343 -0.02008 0.00372 0.00172 0.00603 6 7 8 9 10 O O O O O Eigenvalues -- -0.80096 -0.71873 -0.65285 -0.62977 -0.61799 1 1 C 1S 0.29093 0.28215 0.08677 0.06710 0.07471 2 1PX -0.26832 -0.06541 0.02486 0.14461 0.13696 3 1PY -0.01098 -0.09146 -0.25481 0.18245 -0.13703 4 1PZ 0.00636 -0.17186 -0.11279 0.24668 -0.22401 5 2 H 1S 0.20711 0.24648 0.17151 -0.18385 0.13135 6 3 C 1S -0.30201 -0.20816 -0.03192 -0.08257 -0.04567 7 1PX -0.17356 -0.26334 -0.09791 -0.24314 -0.19166 8 1PY -0.00819 -0.04423 -0.16726 0.19214 -0.14219 9 1PZ -0.00411 -0.08768 -0.10250 0.21865 -0.18964 10 4 H 1S -0.19343 -0.14796 0.04403 -0.28665 0.02567 11 5 H 1S -0.19368 -0.22836 -0.14721 0.03757 -0.21934 12 6 C 1S 0.11852 -0.24806 -0.04158 -0.07788 -0.08083 13 1PX -0.01686 0.13990 -0.10272 0.41484 0.02331 14 1PY -0.25151 0.04411 -0.12749 -0.05332 0.35319 15 1PZ -0.20831 -0.17866 0.31778 0.06096 0.04551 16 7 H 1S 0.02994 -0.24423 0.21174 -0.07149 -0.13451 17 8 C 1S 0.21613 -0.27691 0.03069 0.05886 0.14228 18 1PX 0.00508 -0.07640 0.12795 0.19060 -0.03343 19 1PY -0.00832 -0.17132 0.32692 0.09446 0.11410 20 1PZ 0.26030 -0.09663 0.10695 -0.04867 -0.24416 21 9 H 1S 0.18720 -0.25790 0.23490 0.09322 0.01039 22 10 C 1S -0.29807 0.21994 0.07499 -0.04370 -0.14139 23 1PX -0.00216 -0.03906 0.10501 0.10252 -0.01637 24 1PY -0.01024 -0.07023 0.25839 0.07705 0.02165 25 1PZ 0.12548 -0.25695 -0.07878 0.11964 0.41097 26 11 H 1S -0.18000 0.14517 0.20725 -0.00329 -0.20346 27 12 H 1S -0.16995 0.23523 -0.07115 -0.12369 -0.22932 28 13 O 1S -0.09509 0.17413 0.22280 0.01173 -0.08760 29 1PX 0.16991 0.04404 -0.05958 0.24848 -0.31138 30 1PY 0.31827 0.00457 -0.03509 -0.29948 -0.26140 31 1PZ -0.07401 0.01799 0.47897 0.06527 -0.17589 32 14 Cl 1S -0.09891 0.07703 0.04322 0.14521 0.00599 33 1PX 0.07396 -0.06217 -0.14494 -0.30474 0.00349 34 1PY -0.07907 0.03454 -0.04000 0.08751 0.10755 35 1PZ 0.00418 -0.13256 0.02770 -0.19310 0.01835 36 1D 0 -0.00801 -0.00635 0.00919 0.00019 0.00011 37 1D+1 0.00039 -0.01600 0.00300 -0.00852 0.00309 38 1D-1 -0.00098 0.00552 -0.00162 0.00157 0.00791 39 1D+2 0.00155 -0.00067 -0.00955 -0.00368 0.00232 40 1D-2 -0.01485 0.00191 -0.00496 0.00244 0.00705 11 12 13 14 15 O O O O O Eigenvalues -- -0.55098 -0.54908 -0.50419 -0.48566 -0.47353 1 1 C 1S -0.02970 -0.02323 0.07991 -0.01029 -0.04225 2 1PX -0.37496 0.28006 -0.16486 0.06217 0.17320 3 1PY -0.14687 -0.13249 -0.08435 -0.05683 0.05916 4 1PZ -0.07758 0.09274 -0.03694 0.12328 -0.19625 5 2 H 1S 0.21357 -0.10076 0.16832 -0.06838 -0.01673 6 3 C 1S -0.01743 -0.00871 0.00958 0.01261 0.01473 7 1PX 0.40055 -0.26895 0.09184 -0.05684 -0.14624 8 1PY -0.16170 -0.09063 0.30583 -0.11059 0.15183 9 1PZ -0.11381 0.01273 0.36447 0.01937 -0.05367 10 4 H 1S 0.27108 -0.08714 -0.24628 0.02129 -0.10393 11 5 H 1S 0.03893 -0.13579 0.33494 -0.05915 0.00640 12 6 C 1S -0.01637 -0.00638 -0.11836 0.00812 -0.03674 13 1PX 0.17377 -0.13002 -0.10618 -0.06720 -0.29480 14 1PY -0.17652 -0.23332 -0.07289 -0.09918 0.09242 15 1PZ 0.07330 0.38426 -0.03459 -0.02271 -0.10151 16 7 H 1S 0.05964 0.34060 -0.03619 0.03585 -0.05039 17 8 C 1S 0.02535 0.03382 -0.02386 -0.07483 -0.01757 18 1PX 0.13563 -0.13035 -0.18017 -0.09475 0.35387 19 1PY -0.15927 -0.25395 0.05159 -0.24467 -0.12057 20 1PZ -0.20905 -0.12692 -0.27264 -0.15585 -0.11995 21 9 H 1S -0.13280 -0.19617 -0.16802 -0.30617 -0.04460 22 10 C 1S 0.00075 0.03573 0.02612 0.02033 0.01470 23 1PX 0.05494 -0.14840 -0.08535 0.25390 0.22630 24 1PY -0.12566 -0.32183 0.03500 0.51937 -0.14258 25 1PZ 0.22067 0.11943 0.28655 0.10935 0.11394 26 11 H 1S -0.13401 -0.22920 -0.09615 0.33262 -0.06389 27 12 H 1S -0.04798 0.13711 -0.10652 -0.38580 -0.01955 28 13 O 1S 0.05548 -0.04421 0.16572 0.01515 0.09960 29 1PX 0.35214 0.06254 -0.27961 0.09662 0.40290 30 1PY -0.21212 0.18055 0.16132 0.15773 -0.15841 31 1PZ 0.02149 0.00202 0.32032 -0.24693 0.23799 32 14 Cl 1S 0.05565 0.03322 -0.00374 -0.00643 -0.07074 33 1PX -0.19402 -0.21613 0.00683 -0.06583 0.35242 34 1PY -0.06265 0.00876 -0.06480 -0.13283 -0.22690 35 1PZ -0.17056 0.08133 -0.00921 0.14403 0.27844 36 1D 0 -0.00208 0.00789 -0.00057 0.00013 0.00163 37 1D+1 -0.00733 0.00164 -0.00008 0.00495 0.00083 38 1D-1 -0.00125 -0.00705 0.00296 -0.00071 -0.00352 39 1D+2 -0.00418 -0.00730 -0.00353 -0.00317 0.00252 40 1D-2 -0.00652 0.00392 -0.00101 -0.00325 -0.00572 16 17 18 19 20 O O O O O Eigenvalues -- -0.45997 -0.40962 -0.40228 -0.39752 -0.36103 1 1 C 1S -0.00647 0.02137 0.06869 0.03472 0.03888 2 1PX 0.04679 -0.04122 -0.10175 -0.06224 -0.05055 3 1PY 0.29736 -0.24872 0.36647 -0.20613 0.03868 4 1PZ 0.26564 0.25432 -0.19074 0.32201 0.09543 5 2 H 1S -0.29928 0.00274 -0.01531 -0.02825 -0.03191 6 3 C 1S 0.02137 -0.00536 -0.01660 -0.00473 -0.00453 7 1PX -0.04043 0.00870 0.07366 0.01766 0.01519 8 1PY -0.21451 -0.25768 0.25560 -0.30569 -0.04085 9 1PZ -0.25035 0.23386 -0.31426 0.24584 0.00223 10 4 H 1S 0.21294 0.01238 0.06187 0.03763 0.02871 11 5 H 1S -0.24401 -0.00156 -0.01938 -0.02195 -0.01988 12 6 C 1S 0.04258 -0.00093 0.02540 -0.04195 0.02062 13 1PX 0.07755 -0.02551 0.07654 0.06004 0.01701 14 1PY -0.17006 0.00221 -0.07174 0.07875 -0.01183 15 1PZ -0.26621 -0.06534 -0.04561 -0.18999 -0.02851 16 7 H 1S -0.11203 -0.04486 -0.00277 -0.23699 -0.01226 17 8 C 1S -0.03244 -0.01602 -0.01386 0.00020 -0.00271 18 1PX -0.12080 0.05266 -0.04458 0.03421 0.41129 19 1PY 0.10899 -0.02897 0.00198 0.09593 -0.18719 20 1PZ -0.17654 -0.03646 -0.02902 0.00586 -0.01136 21 9 H 1S -0.08258 -0.03221 -0.03756 0.07928 -0.00497 22 10 C 1S 0.02971 0.00961 0.00919 0.02043 0.00439 23 1PX -0.11831 0.01940 -0.00999 -0.05942 0.62311 24 1PY 0.00178 0.00477 0.02030 -0.12960 -0.28420 25 1PZ 0.19347 0.03776 0.03476 -0.03535 -0.01441 26 11 H 1S -0.09084 -0.00092 0.00165 -0.07765 -0.00246 27 12 H 1S -0.03211 -0.01951 -0.02044 0.08866 -0.00272 28 13 O 1S 0.16465 0.02571 0.01749 0.03337 0.00384 29 1PX -0.07537 0.15586 -0.00382 -0.06406 -0.47003 30 1PY 0.12358 0.00264 0.08758 -0.09767 0.22872 31 1PZ 0.40163 0.12529 0.11594 0.00107 0.02665 32 14 Cl 1S -0.00966 -0.00794 0.01209 -0.01092 0.00829 33 1PX 0.16882 0.30825 -0.36499 -0.28479 -0.11832 34 1PY -0.10894 0.75905 0.37034 -0.36018 0.07071 35 1PZ -0.19086 0.15024 0.57241 0.55650 -0.11249 36 1D 0 -0.00369 0.00017 -0.00116 -0.00319 0.00146 37 1D+1 -0.00030 0.00044 -0.00230 -0.00145 0.00395 38 1D-1 -0.00081 -0.00071 0.00031 0.00092 0.00326 39 1D+2 0.00198 0.00005 0.00195 0.00090 0.00227 40 1D-2 -0.00065 -0.00165 -0.00143 0.00214 -0.00114 21 22 23 24 25 V V V V V Eigenvalues -- 0.00247 0.02352 0.03936 0.05250 0.11417 1 1 C 1S 0.02451 0.01263 0.04663 -0.02363 -0.29015 2 1PX -0.02080 0.01100 -0.02998 0.02162 0.34025 3 1PY -0.30038 0.32884 0.08899 -0.21537 -0.34189 4 1PZ 0.32818 -0.29734 0.00068 0.15754 -0.33162 5 2 H 1S 0.01418 0.05001 0.03153 0.05939 0.00021 6 3 C 1S -0.02846 -0.03469 -0.02884 -0.01385 -0.00850 7 1PX 0.04966 0.03714 0.02809 0.01164 0.06962 8 1PY 0.38053 -0.31655 -0.04251 0.14366 -0.03898 9 1PZ -0.36687 0.30616 0.03551 -0.14524 -0.04651 10 4 H 1S 0.01560 0.01541 0.02422 -0.00194 -0.16740 11 5 H 1S -0.00492 -0.00858 -0.00787 0.00726 0.06799 12 6 C 1S -0.23988 -0.11363 -0.06450 0.31222 0.36035 13 1PX 0.33825 0.41989 0.25444 0.08584 0.43322 14 1PY -0.19271 0.03872 0.10247 0.47632 -0.18933 15 1PZ 0.21992 0.24362 0.19028 0.02347 -0.30841 16 7 H 1S -0.04128 0.07263 -0.00433 -0.12575 0.02687 17 8 C 1S 0.00500 0.06494 0.08029 0.17531 -0.09473 18 1PX -0.11055 -0.32424 0.52081 -0.26927 0.11138 19 1PY 0.05692 0.00245 -0.39448 -0.25571 0.11106 20 1PZ -0.00013 0.07399 0.05648 0.18530 -0.04510 21 9 H 1S 0.02100 -0.04117 -0.04406 -0.10662 -0.02572 22 10 C 1S -0.00263 -0.00522 -0.00994 0.00759 0.03081 23 1PX 0.12362 0.26961 -0.50170 0.10312 -0.02641 24 1PY -0.06662 -0.10668 0.23533 -0.04451 0.02086 25 1PZ -0.02341 -0.00391 0.00860 0.00723 0.03741 26 11 H 1S -0.00371 0.03336 0.03848 0.08429 -0.04289 27 12 H 1S -0.00087 -0.01794 -0.01540 -0.05099 0.02338 28 13 O 1S 0.00937 -0.10580 -0.10136 -0.23732 0.03322 29 1PX -0.09024 0.02690 -0.19045 0.13201 -0.01835 30 1PY -0.03577 0.04744 0.12135 0.07359 0.19162 31 1PZ -0.09595 0.12149 0.14033 0.43604 0.00123 32 14 Cl 1S 0.04164 0.03445 0.02064 -0.01701 0.00134 33 1PX 0.38835 0.27739 0.15593 -0.14051 -0.00522 34 1PY -0.09527 -0.10447 -0.07601 -0.03749 0.00414 35 1PZ 0.20465 0.16809 0.08986 -0.08018 0.04692 36 1D 0 0.00254 0.00204 0.00223 -0.00054 -0.00410 37 1D+1 -0.01004 -0.01041 -0.00526 0.00747 0.00060 38 1D-1 0.00293 0.00481 0.00286 0.00188 -0.00086 39 1D+2 -0.01166 -0.00558 -0.00334 0.00663 0.00344 40 1D-2 0.00562 0.00531 0.00524 0.00179 -0.00102 26 27 28 29 30 V V V V V Eigenvalues -- 0.13120 0.16618 0.18331 0.18557 0.19653 1 1 C 1S 0.08353 0.05998 -0.01087 -0.02130 0.51344 2 1PX -0.04298 0.01738 0.35383 -0.35835 0.25140 3 1PY 0.05966 -0.08390 0.14022 -0.11000 -0.03555 4 1PZ 0.16681 0.01702 0.15295 -0.13006 -0.04011 5 2 H 1S 0.08678 -0.09809 0.37612 -0.30768 -0.31329 6 3 C 1S -0.03318 -0.03736 -0.07683 0.07369 -0.23521 7 1PX 0.03469 0.05086 0.28562 -0.31346 0.48570 8 1PY 0.05330 0.00644 0.12841 -0.11798 -0.22045 9 1PZ 0.00210 -0.03572 0.14579 -0.13072 -0.20373 10 4 H 1S 0.06334 -0.01761 0.06843 -0.03369 -0.32168 11 5 H 1S -0.04069 0.02239 -0.27585 0.26731 0.20795 12 6 C 1S -0.02192 -0.34247 0.03990 0.03778 -0.00594 13 1PX 0.11371 0.09446 -0.03929 0.05948 -0.10364 14 1PY 0.47788 0.17264 -0.02310 0.07290 0.03430 15 1PZ 0.08225 -0.47893 0.01195 0.10281 0.10674 16 7 H 1S 0.27038 0.68655 -0.04958 -0.04430 -0.07091 17 8 C 1S -0.24614 0.04497 -0.35593 -0.42107 -0.04574 18 1PX 0.18415 -0.08244 -0.08621 -0.06732 -0.00008 19 1PY 0.42467 -0.18018 -0.20445 -0.15326 0.01293 20 1PZ -0.11955 -0.01918 -0.05597 0.00924 0.06640 21 9 H 1S -0.12839 0.13637 0.46430 0.42329 -0.01194 22 10 C 1S 0.06593 -0.04013 0.12767 0.17691 0.03563 23 1PX 0.02560 -0.02205 -0.04604 -0.03861 0.00592 24 1PY 0.04786 -0.04662 -0.09915 -0.09098 0.00172 25 1PZ 0.08350 -0.04369 0.16193 0.24323 0.07487 26 11 H 1S -0.14040 0.08488 0.09012 0.07623 0.00467 27 12 H 1S 0.09427 -0.07444 -0.13681 -0.10884 0.02380 28 13 O 1S 0.02225 -0.02207 -0.00453 -0.02695 -0.00477 29 1PX 0.23107 -0.07085 0.01688 0.04587 0.02006 30 1PY 0.44523 -0.15188 0.03444 0.10519 -0.00614 31 1PZ -0.13130 0.08833 -0.01381 -0.02389 -0.02192 32 14 Cl 1S 0.00089 0.00006 -0.00275 0.00337 -0.00075 33 1PX -0.00086 -0.01869 -0.01158 0.01344 0.00349 34 1PY -0.04354 -0.00766 0.00489 -0.01490 -0.00960 35 1PZ -0.00498 0.01807 -0.01028 0.00346 -0.01895 36 1D 0 0.00196 -0.00062 -0.00034 -0.00001 0.00094 37 1D+1 -0.00167 -0.00354 0.00083 -0.00019 0.00171 38 1D-1 0.00136 -0.00016 0.00053 0.00004 -0.00115 39 1D+2 0.00120 -0.00023 -0.00051 0.00020 0.00168 40 1D-2 0.00341 0.00215 -0.00067 0.00111 0.00060 31 32 33 34 35 V V V V V Eigenvalues -- 0.19973 0.21100 0.21739 0.22398 0.24106 1 1 C 1S -0.04107 0.21894 -0.16484 0.00644 0.00033 2 1PX 0.00889 0.12830 0.19864 0.00008 -0.00837 3 1PY -0.00024 -0.16924 0.18972 0.00571 -0.02115 4 1PZ 0.00976 -0.17780 0.20540 -0.00595 0.00166 5 2 H 1S 0.03394 -0.28439 0.38229 -0.00053 -0.01725 6 3 C 1S 0.02230 -0.46098 -0.39204 -0.00751 0.00784 7 1PX -0.00992 -0.08992 -0.22386 -0.00280 0.00418 8 1PY 0.05433 0.26387 -0.22790 -0.00227 0.00327 9 1PZ 0.05295 0.27739 -0.23888 -0.00061 0.00362 10 4 H 1S 0.04885 0.64592 0.12228 0.00514 -0.00453 11 5 H 1S -0.07719 0.06125 0.61015 0.00948 -0.01228 12 6 C 1S -0.07827 0.05908 -0.03133 0.02012 0.02169 13 1PX -0.02408 0.00747 -0.03311 0.00108 0.01029 14 1PY -0.07204 -0.02454 -0.03191 0.00502 0.01588 15 1PZ -0.08725 -0.00413 -0.04067 0.02516 0.02741 16 7 H 1S 0.06391 -0.03645 0.01806 -0.01623 -0.01818 17 8 C 1S -0.14587 -0.00009 0.00672 0.06123 -0.00807 18 1PX 0.04796 -0.00054 -0.00513 0.10179 -0.03500 19 1PY 0.06672 0.00336 0.00380 0.22575 -0.05900 20 1PZ 0.63164 -0.01557 0.01999 -0.00467 -0.24631 21 9 H 1S -0.28288 0.00464 -0.01584 -0.18021 0.13919 22 10 C 1S 0.17940 -0.00065 -0.01650 -0.13284 -0.57941 23 1PX 0.02195 0.00162 0.00466 -0.25038 0.05476 24 1PY 0.01925 0.00628 0.01105 -0.55400 0.08727 25 1PZ 0.56539 -0.01314 0.02060 0.02091 0.23554 26 11 H 1S 0.11953 -0.01205 0.01139 0.60384 0.39684 27 12 H 1S 0.23092 -0.00174 0.02968 -0.37615 0.59077 28 13 O 1S -0.02515 0.00259 0.00603 0.03285 0.00772 29 1PX -0.07565 0.00000 -0.02366 0.02537 0.02489 30 1PY -0.15447 0.01232 -0.02462 0.05549 0.05158 31 1PZ -0.03203 0.00198 -0.00246 -0.04646 0.01620 32 14 Cl 1S -0.00045 -0.00066 -0.00163 0.00079 -0.00162 33 1PX -0.00388 -0.00206 -0.00699 0.00453 -0.01044 34 1PY 0.00687 -0.00301 0.00779 0.00104 -0.00850 35 1PZ 0.00797 -0.00592 0.00036 -0.00447 0.00851 36 1D 0 0.00003 -0.00015 0.00016 -0.00062 0.00064 37 1D+1 -0.00228 0.00150 -0.00060 0.00169 -0.00286 38 1D-1 -0.00094 -0.00099 0.00062 0.00045 -0.00099 39 1D+2 -0.00021 0.00166 -0.00116 -0.00039 0.00154 40 1D-2 -0.00015 0.00027 -0.00022 -0.00022 0.00110 36 37 38 39 40 V V V V V Eigenvalues -- 3.29297 3.29638 3.29780 3.32213 3.32231 1 1 C 1S -0.00758 0.01016 0.00570 -0.00277 -0.00260 2 1PX 0.00382 -0.00488 -0.00545 0.00082 0.00273 3 1PY -0.00175 0.00512 -0.00138 -0.00249 0.00098 4 1PZ -0.00364 -0.00246 -0.00111 0.00226 0.00125 5 2 H 1S -0.00010 0.00469 0.00684 -0.00064 -0.00578 6 3 C 1S -0.00122 0.00166 0.00042 -0.00046 -0.00012 7 1PX 0.00104 -0.00141 -0.00044 0.00040 0.00016 8 1PY -0.00017 0.00053 -0.00031 -0.00015 0.00023 9 1PZ -0.00051 -0.00006 -0.00016 0.00019 0.00003 10 4 H 1S -0.00013 0.00031 0.00011 -0.00013 -0.00005 11 5 H 1S -0.00054 0.00061 -0.00020 -0.00008 0.00008 12 6 C 1S -0.04051 0.00918 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0.26626 -0.13761 0.24949 0.28252 -0.04652 14 1PY -0.22723 0.21229 -0.08258 -0.25703 -0.01060 15 1PZ -0.29238 0.27829 -0.31100 -0.17407 0.00352 16 7 H 1S -0.02005 0.02269 -0.04524 -0.00976 0.02302 17 8 C 1S -0.00949 0.01060 -0.00613 -0.00578 0.00361 18 1PX -0.00746 0.00189 -0.01299 -0.00972 0.00910 19 1PY 0.01512 -0.01932 0.00691 0.00825 0.00453 20 1PZ -0.00576 0.00837 0.00078 -0.00423 -0.00209 21 9 H 1S 0.00138 -0.00124 -0.00032 -0.00529 0.01032 22 10 C 1S -0.00132 -0.00248 0.00212 0.00928 -0.00385 23 1PX 0.01887 -0.01411 0.01466 0.02167 -0.00780 24 1PY -0.00661 0.00647 -0.01428 -0.00933 0.00145 25 1PZ 0.00934 -0.00629 0.00952 0.00422 -0.00208 26 11 H 1S -0.00066 0.00342 0.00033 -0.00163 -0.00192 27 12 H 1S 0.00822 -0.00228 0.01791 -0.01568 0.00940 28 13 O 1S 0.02067 -0.02927 0.00086 0.01443 0.01953 29 1PX -0.04576 0.03544 -0.01666 -0.03310 -0.00572 30 1PY 0.03246 -0.02100 0.03791 0.04644 -0.05414 31 1PZ 0.03874 -0.02731 0.05656 0.03726 -0.04238 32 14 Cl 1S -0.00443 0.00763 -0.00603 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0.00000 0.00000 0.00000 1.05840 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84538 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.83995 12 6 C 1S 0.00000 1.12789 13 1PX 0.00000 0.00000 0.81917 14 1PY 0.00000 0.00000 0.00000 0.83089 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98219 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.83209 17 8 C 1S 0.00000 1.11144 18 1PX 0.00000 0.00000 0.91976 19 1PY 0.00000 0.00000 0.00000 0.85242 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94474 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84355 22 10 C 1S 0.00000 1.11632 23 1PX 0.00000 0.00000 1.15596 24 1PY 0.00000 0.00000 0.00000 1.17746 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.04372 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.82181 27 12 H 1S 0.00000 0.81183 28 13 O 1S 0.00000 0.00000 1.83454 29 1PX 0.00000 0.00000 0.00000 1.73639 30 1PY 0.00000 0.00000 0.00000 0.00000 1.35123 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.47278 32 14 Cl 1S 0.00000 1.99267 33 1PX 0.00000 0.00000 1.45455 34 1PY 0.00000 0.00000 0.00000 1.94064 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.82427 36 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D 0 0.00085 37 1D+1 0.00000 0.00253 38 1D-1 0.00000 0.00000 0.00057 39 1D+2 0.00000 0.00000 0.00000 0.00164 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00177 Gross orbital populations: 1 1 1 C 1S 1.12103 2 1PX 1.01441 3 1PY 1.04334 4 1PZ 1.05020 5 2 H 1S 0.82552 6 3 C 1S 1.12183 7 1PX 1.02506 8 1PY 1.04921 9 1PZ 1.05840 10 4 H 1S 0.84538 11 5 H 1S 0.83995 12 6 C 1S 1.12789 13 1PX 0.81917 14 1PY 0.83089 15 1PZ 0.98219 16 7 H 1S 0.83209 17 8 C 1S 1.11144 18 1PX 0.91976 19 1PY 0.85242 20 1PZ 0.94474 21 9 H 1S 0.84355 22 10 C 1S 1.11632 23 1PX 1.15596 24 1PY 1.17746 25 1PZ 1.04372 26 11 H 1S 0.82181 27 12 H 1S 0.81183 28 13 O 1S 1.83454 29 1PX 1.73639 30 1PY 1.35123 31 1PZ 1.47278 32 14 Cl 1S 1.99267 33 1PX 1.45455 34 1PY 1.94064 35 1PZ 1.82427 36 1D 0 0.00085 37 1D+1 0.00253 38 1D-1 0.00057 39 1D+2 0.00164 40 1D-2 0.00177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.228980 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.825518 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254504 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845381 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839954 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.760145 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832090 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.828357 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843548 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.493461 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.821813 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811826 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 O 6.394937 0.000000 14 Cl 0.000000 7.219484 Mulliken charges: 1 1 C -0.228980 2 H 0.174482 3 C -0.254504 4 H 0.154619 5 H 0.160046 6 C 0.239855 7 H 0.167910 8 C 0.171643 9 H 0.156452 10 C -0.493461 11 H 0.178187 12 H 0.188174 13 O -0.394937 14 Cl -0.219484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054498 3 C 0.060160 6 C 0.407765 8 C 0.328095 10 C -0.127100 13 O -0.394937 14 Cl -0.219484 APT charges: 1 1 C -0.342143 2 H 0.179820 3 C -0.306688 4 H 0.189418 5 H 0.178654 6 C 0.974631 7 H 0.088779 8 C 0.519732 9 H 0.146196 10 C -0.662433 11 H 0.226924 12 H 0.210719 13 O -0.849745 14 Cl -0.553863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162323 3 C 0.061384 6 C 1.063410 8 C 0.665928 10 C -0.224790 13 O -0.849745 14 Cl -0.553863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1697 Y= -0.8870 Z= 0.0704 Tot= 2.3450 N-N= 1.877094452697D+02 E-N=-3.272223724651D+02 KE=-2.213188501480D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.142920 -0.934417 2 O -1.043294 -0.940311 3 O -0.995017 -0.928679 4 O -0.975672 -0.696705 5 O -0.897099 -0.747857 6 O -0.800964 -0.736601 7 O -0.718727 -0.706231 8 O -0.652854 -0.560205 9 O -0.629769 -0.527501 10 O -0.617989 -0.526177 11 O -0.550982 -0.459542 12 O -0.549082 -0.499571 13 O -0.504191 -0.440174 14 O -0.485664 -0.467024 15 O -0.473531 -0.348529 16 O -0.459969 -0.389895 17 O -0.409624 -0.274672 18 O -0.402281 -0.284546 19 O -0.397517 -0.300745 20 O -0.361027 -0.296558 21 V 0.002467 -0.217912 22 V 0.023522 -0.216716 23 V 0.039357 -0.213217 24 V 0.052502 -0.167460 25 V 0.114174 -0.183237 26 V 0.131202 -0.109994 27 V 0.166176 -0.228413 28 V 0.183306 -0.225188 29 V 0.185566 -0.207363 30 V 0.196533 -0.196020 31 V 0.199729 -0.139758 32 V 0.210995 -0.227375 33 V 0.217389 -0.225095 34 V 0.223978 -0.211261 35 V 0.241060 -0.237688 36 V 3.292974 3.204601 37 V 3.296377 3.201438 38 V 3.297799 3.201931 39 V 3.322132 3.202315 40 V 3.322305 3.202590 Total kinetic energy from orbitals=-2.213188501480D+01 Exact polarizability: 69.890 1.881 42.049 4.168 -2.261 51.601 Approx polarizability: 47.613 3.323 28.429 5.479 -1.199 42.200 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 --- -1.9689 -1.8590 -1.1245 0.0230 0.0261 0.3798 Low frequencies --- 59.2466 104.5643 150.7367 Diagonal vibrational polarizability: 35.3494521 10.4470138 7.5815340 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 -- 59.2466 104.5643 150.7367 Red. masses -- 2.2181 5.0144 2.1416 Frc consts -- 0.0046 0.0323 0.0287 IR Inten -- 0.3653 3.9303 2.8375 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.14 0.01 0.16 -0.10 -0.02 -0.03 0.06 2 1 0.09 0.40 -0.45 0.05 0.24 -0.21 -0.01 -0.10 0.12 3 6 0.04 -0.16 0.17 0.01 0.17 -0.04 -0.02 0.01 0.04 4 1 0.07 -0.08 0.13 0.04 0.26 -0.10 -0.01 -0.02 0.09 5 1 0.00 -0.46 0.49 -0.03 0.08 0.07 -0.03 0.08 -0.01 6 6 0.03 0.00 -0.06 -0.03 0.03 -0.03 -0.02 0.02 0.00 7 1 0.10 -0.06 -0.08 0.06 -0.02 -0.03 -0.05 0.07 0.03 8 6 0.00 0.02 -0.02 0.18 -0.05 0.00 0.21 -0.06 0.00 9 1 0.03 0.00 -0.02 0.26 -0.10 0.01 0.61 -0.27 0.02 10 6 -0.05 0.06 -0.02 0.33 -0.10 0.00 -0.11 0.15 0.01 11 1 -0.07 0.07 -0.01 0.60 -0.23 -0.01 0.04 0.12 0.05 12 1 -0.09 0.08 -0.03 0.17 -0.04 0.01 -0.50 0.37 -0.02 13 8 0.02 0.00 -0.04 -0.14 0.08 -0.01 0.01 0.01 -0.03 14 17 -0.03 -0.01 0.04 -0.14 -0.11 0.07 -0.02 -0.05 -0.04 4 5 6 A A A Frequencies -- 171.7390 252.0310 337.4638 Red. masses -- 3.8307 3.4035 4.1124 Frc consts -- 0.0666 0.1274 0.2759 IR Inten -- 0.5684 4.4425 12.1733 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.04 -0.01 -0.14 0.00 0.19 -0.10 0.04 2 1 0.17 0.12 -0.17 0.10 -0.31 0.09 0.19 -0.33 0.25 3 6 0.05 0.23 0.09 -0.01 0.13 0.14 0.21 -0.11 -0.04 4 1 0.20 0.40 0.08 0.21 0.16 0.34 0.13 -0.37 0.13 5 1 -0.10 0.21 0.24 -0.24 0.38 0.11 0.29 0.11 -0.32 6 6 -0.04 -0.07 -0.01 -0.04 -0.08 -0.10 0.04 -0.06 -0.12 7 1 -0.08 -0.14 -0.07 -0.02 -0.03 -0.06 0.04 -0.15 -0.16 8 6 0.04 -0.19 -0.04 -0.04 0.00 -0.04 -0.03 -0.05 -0.01 9 1 0.23 -0.20 -0.13 -0.25 0.01 0.07 0.12 -0.14 0.02 10 6 -0.16 -0.23 -0.04 0.12 0.15 -0.04 -0.01 0.03 -0.01 11 1 -0.15 -0.27 -0.11 0.03 0.28 0.11 0.22 -0.04 0.05 12 1 -0.32 -0.18 0.00 0.33 0.14 -0.14 -0.21 0.16 -0.06 13 8 0.01 -0.11 0.05 0.12 -0.14 -0.14 -0.26 0.04 -0.04 14 17 0.01 0.11 0.00 -0.07 0.03 0.06 -0.04 0.11 0.07 7 8 9 A A A Frequencies -- 382.8629 464.8166 577.1254 Red. masses -- 3.5365 2.9771 1.7692 Frc consts -- 0.3054 0.3790 0.3472 IR Inten -- 0.8474 2.3675 4.6473 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 0.10 0.10 0.18 -0.02 0.14 -0.06 2 1 0.07 -0.19 0.21 0.09 0.25 0.02 -0.04 -0.03 0.11 3 6 0.09 -0.04 0.01 0.12 -0.03 -0.06 -0.02 -0.01 0.02 4 1 0.04 -0.34 0.26 -0.14 0.09 -0.45 -0.09 -0.52 0.46 5 1 0.14 0.20 -0.26 0.40 -0.37 0.02 0.04 0.33 -0.35 6 6 0.04 0.13 -0.13 -0.05 -0.03 0.14 -0.01 0.06 -0.01 7 1 -0.02 0.11 -0.15 -0.22 0.03 0.10 0.02 -0.10 -0.08 8 6 0.07 0.10 0.10 -0.04 -0.09 -0.06 -0.06 -0.11 -0.05 9 1 -0.01 0.17 0.05 -0.12 -0.06 -0.04 -0.04 -0.05 -0.10 10 6 -0.06 -0.13 0.10 0.04 0.07 -0.06 0.02 0.02 -0.05 11 1 -0.29 -0.20 -0.15 -0.04 0.23 0.13 0.11 0.14 0.18 12 1 0.02 -0.35 0.31 0.19 0.13 -0.22 0.06 0.18 -0.25 13 8 0.17 -0.01 0.02 0.08 -0.08 0.02 0.03 -0.03 0.10 14 17 -0.15 -0.01 -0.05 -0.10 0.02 -0.05 0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 615.6257 692.5053 764.9922 Red. masses -- 1.2998 4.0022 2.8801 Frc consts -- 0.2903 1.1308 0.9930 IR Inten -- 1.0068 67.2555 108.0850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.20 -0.10 0.00 0.06 -0.06 2 1 0.01 0.00 0.00 -0.12 -0.14 -0.03 -0.05 0.21 -0.16 3 6 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.01 4 1 0.00 0.03 -0.03 0.38 0.35 0.02 0.02 -0.36 0.40 5 1 0.00 -0.02 0.02 -0.37 0.04 0.27 -0.03 0.32 -0.26 6 6 0.00 0.00 0.00 0.27 0.00 0.08 0.13 -0.19 0.27 7 1 0.00 0.01 0.01 0.15 -0.07 -0.03 0.15 -0.13 0.26 8 6 -0.12 0.06 0.01 -0.01 -0.05 -0.05 0.04 0.08 0.00 9 1 0.03 0.00 0.00 -0.02 0.12 -0.22 -0.06 -0.04 0.16 10 6 0.01 -0.02 0.00 0.01 0.02 -0.06 0.01 0.03 0.01 11 1 0.73 -0.34 -0.02 0.05 0.18 0.17 -0.06 -0.13 -0.26 12 1 -0.52 0.23 0.01 0.05 0.19 -0.27 -0.11 -0.13 0.24 13 8 0.07 -0.03 0.00 0.01 0.10 0.24 -0.03 -0.03 -0.10 14 17 -0.01 0.00 -0.01 -0.10 0.02 -0.05 -0.04 0.03 -0.04 13 14 15 A A A Frequencies -- 896.3588 906.4709 934.8731 Red. masses -- 1.6603 1.9920 1.3829 Frc consts -- 0.7860 0.9644 0.7121 IR Inten -- 25.3169 67.3504 28.6494 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.01 -0.03 -0.01 -0.02 0.09 -0.04 2 1 0.07 0.04 -0.12 0.11 0.02 -0.13 -0.06 -0.49 0.52 3 6 0.03 -0.02 -0.02 0.02 -0.01 -0.02 -0.03 0.02 0.06 4 1 0.11 -0.02 0.07 0.06 -0.04 0.05 -0.22 0.09 -0.22 5 1 -0.05 0.06 -0.02 -0.01 0.04 -0.03 0.13 -0.25 0.14 6 6 -0.10 -0.05 0.00 -0.14 -0.07 -0.02 0.08 0.00 -0.01 7 1 -0.12 -0.11 -0.05 -0.23 -0.16 -0.12 0.12 -0.25 -0.13 8 6 -0.10 0.11 -0.02 0.14 0.03 -0.04 0.00 0.02 -0.02 9 1 0.78 -0.28 -0.06 -0.59 0.37 -0.05 0.03 -0.10 0.08 10 6 0.07 0.03 -0.04 -0.01 0.10 -0.06 0.02 0.05 -0.03 11 1 -0.23 0.00 -0.26 0.13 -0.22 -0.42 -0.05 -0.10 -0.29 12 1 0.14 -0.15 0.12 -0.14 -0.08 0.19 -0.03 -0.11 0.16 13 8 0.02 0.00 0.09 0.00 0.00 0.13 -0.03 -0.06 0.03 14 17 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 974.8555 1014.3209 1020.1641 Red. masses -- 1.5729 2.0863 1.2844 Frc consts -- 0.8807 1.2647 0.7876 IR Inten -- 36.3430 63.8698 129.3616 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.05 -0.01 -0.03 0.11 0.00 -0.01 -0.01 2 1 -0.17 -0.22 0.41 -0.21 0.45 -0.18 0.03 -0.05 -0.01 3 6 0.05 -0.10 -0.09 -0.01 0.00 -0.05 0.00 0.02 0.00 4 1 0.56 0.22 0.18 0.15 0.00 0.16 -0.06 -0.07 0.02 5 1 -0.43 0.05 0.26 -0.20 0.09 0.05 0.06 -0.07 0.03 6 6 -0.09 0.04 0.08 0.13 0.17 -0.04 -0.01 -0.02 0.01 7 1 -0.11 0.11 0.10 -0.20 0.06 -0.16 0.09 0.00 0.04 8 6 0.00 -0.02 0.00 -0.03 -0.07 -0.02 0.02 -0.01 0.00 9 1 -0.05 -0.04 0.06 -0.06 -0.29 0.24 0.17 -0.04 -0.04 10 6 -0.02 0.00 0.01 0.01 0.09 -0.02 -0.14 0.05 0.01 11 1 0.05 -0.02 0.03 0.05 -0.21 -0.40 0.56 -0.21 0.07 12 1 0.05 -0.03 0.01 0.07 -0.22 0.25 0.68 -0.29 -0.04 13 8 0.00 -0.01 -0.04 -0.05 -0.11 0.00 0.01 0.02 0.00 14 17 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1058.3156 1115.2655 1124.5862 Red. masses -- 1.3134 1.5833 1.2966 Frc consts -- 0.8667 1.1603 0.9661 IR Inten -- 50.1527 131.5318 27.4065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.01 -0.04 -0.03 0.00 0.03 0.12 2 1 -0.01 0.08 -0.05 0.11 -0.06 -0.07 -0.10 0.19 0.02 3 6 0.00 -0.12 0.11 0.02 0.01 0.00 -0.01 -0.02 -0.04 4 1 0.04 0.48 -0.44 0.00 -0.03 0.02 0.10 0.03 0.06 5 1 -0.01 0.52 -0.49 0.09 -0.07 0.01 -0.19 0.04 0.09 6 6 0.00 0.01 0.00 -0.08 0.04 0.00 -0.03 0.00 -0.03 7 1 0.08 -0.04 0.00 0.74 0.17 0.35 0.68 -0.59 -0.13 8 6 0.00 -0.01 0.00 -0.07 -0.15 0.01 0.03 0.06 0.00 9 1 0.01 -0.02 0.01 -0.09 -0.10 0.01 0.02 0.08 -0.03 10 6 -0.01 0.01 0.00 0.04 0.07 0.03 -0.01 -0.03 -0.01 11 1 0.05 -0.04 -0.03 -0.10 -0.11 -0.26 0.01 0.05 0.10 12 1 0.07 -0.05 0.02 -0.12 -0.12 0.30 0.02 0.06 -0.12 13 8 0.00 0.00 0.00 0.03 0.06 0.00 0.00 -0.03 0.00 14 17 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1202.0852 1229.3708 1272.0062 Red. masses -- 2.9161 1.4667 1.3208 Frc consts -- 2.4827 1.3060 1.2591 IR Inten -- 169.0117 10.9423 3.5302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.11 0.00 0.07 0.05 -0.01 0.07 0.06 2 1 0.12 -0.11 -0.14 -0.01 0.03 0.05 0.46 -0.17 -0.12 3 6 0.04 0.02 0.03 -0.01 -0.02 -0.01 -0.03 -0.03 -0.03 4 1 0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.08 -0.04 -0.04 5 1 0.32 -0.10 -0.12 -0.15 0.06 0.05 -0.29 0.10 0.09 6 6 -0.08 0.20 0.11 0.04 -0.06 -0.08 0.03 -0.07 -0.06 7 1 0.36 0.28 0.33 0.18 0.59 0.39 0.05 0.22 0.12 8 6 0.07 0.16 -0.03 0.01 0.03 0.02 0.01 0.02 -0.01 9 1 -0.09 -0.19 0.38 0.17 0.36 -0.47 -0.16 -0.39 0.55 10 6 -0.03 -0.06 -0.07 0.01 0.02 -0.01 -0.01 -0.03 -0.03 11 1 0.02 0.06 0.06 -0.01 -0.03 -0.09 -0.01 -0.04 -0.07 12 1 0.06 0.15 -0.35 0.03 0.04 -0.05 0.05 0.09 -0.20 13 8 -0.07 -0.17 0.05 -0.05 -0.10 0.04 0.02 0.04 0.04 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1297.6314 1324.1826 1332.2401 Red. masses -- 1.2119 1.1276 1.1874 Frc consts -- 1.2023 1.1649 1.2417 IR Inten -- 25.2421 12.4832 27.2369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.06 0.04 0.04 2 1 0.74 -0.31 -0.27 0.14 -0.07 -0.05 0.06 -0.03 -0.02 3 6 -0.03 -0.03 -0.03 -0.02 0.00 -0.01 -0.07 -0.01 -0.01 4 1 0.03 0.01 0.00 0.15 0.08 0.08 0.56 0.29 0.32 5 1 -0.12 0.01 0.01 0.13 -0.08 -0.07 0.53 -0.27 -0.26 6 6 0.02 0.08 0.06 0.01 0.02 0.02 0.02 -0.04 -0.04 7 1 -0.05 -0.17 -0.10 -0.04 -0.11 -0.07 0.01 0.06 0.02 8 6 -0.01 -0.01 -0.01 -0.01 -0.03 0.05 0.00 0.01 -0.01 9 1 0.08 0.18 -0.28 0.05 0.10 -0.11 -0.02 -0.06 0.08 10 6 0.01 0.01 0.01 0.00 0.00 0.07 0.00 0.00 -0.02 11 1 0.04 0.08 0.14 -0.15 -0.32 -0.53 0.04 0.08 0.13 12 1 -0.06 -0.13 0.21 0.19 0.39 -0.51 -0.04 -0.09 0.12 13 8 -0.02 -0.04 -0.03 0.00 0.01 -0.03 0.00 0.01 0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1778.5363 1787.9542 2655.9018 Red. masses -- 8.3834 8.7879 1.0645 Frc consts -- 15.6240 16.5519 4.4240 IR Inten -- 123.6701 7.5922 102.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.63 -0.04 -0.03 0.01 0.00 0.00 2 1 0.02 0.00 0.01 0.08 0.20 0.21 -0.01 -0.01 -0.01 3 6 -0.03 0.00 0.00 -0.55 0.00 -0.02 0.00 0.00 0.00 4 1 -0.01 0.00 0.01 -0.16 0.18 0.18 -0.01 0.01 0.01 5 1 -0.01 -0.01 -0.01 -0.12 -0.20 -0.21 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.03 -0.05 0.02 0.03 0.02 0.03 -0.06 7 1 -0.03 -0.06 -0.04 0.00 0.09 0.03 -0.28 -0.49 0.82 8 6 -0.02 -0.08 0.60 0.00 0.01 -0.04 0.00 0.00 0.00 9 1 0.15 0.33 0.18 -0.01 -0.02 -0.01 0.00 -0.01 0.00 10 6 0.00 0.02 -0.54 0.00 0.00 0.04 0.00 0.00 0.00 11 1 0.09 0.21 -0.12 -0.01 -0.01 0.01 0.00 -0.01 0.01 12 1 -0.12 -0.24 -0.15 0.01 0.02 0.01 0.00 0.00 0.00 13 8 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 14 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2714.1381 2723.6229 2743.5936 Red. masses -- 1.0849 1.0832 1.0836 Frc consts -- 4.7086 4.7344 4.8059 IR Inten -- 20.8876 25.0563 218.1105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.04 -0.04 -0.04 2 1 0.22 0.27 0.29 0.01 0.02 0.02 0.43 0.50 0.54 3 6 0.00 0.05 0.06 0.00 0.00 0.00 0.00 -0.03 -0.03 4 1 0.37 -0.32 -0.33 0.01 -0.01 -0.01 -0.19 0.17 0.17 5 1 -0.38 -0.37 -0.40 0.00 0.00 0.00 0.17 0.16 0.17 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 8 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 9 1 0.00 0.00 0.00 0.20 0.42 0.36 0.08 0.16 0.14 10 6 0.00 0.00 0.00 0.03 0.06 0.01 -0.01 -0.02 0.00 11 1 0.00 0.01 -0.01 -0.18 -0.41 0.31 0.05 0.11 -0.08 12 1 0.01 0.01 0.01 -0.20 -0.41 -0.38 0.04 0.08 0.08 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 2744.6039 2777.6408 2796.8591 Red. masses -- 1.0872 1.0555 1.0552 Frc consts -- 4.8255 4.7982 4.8631 IR Inten -- 77.7531 112.7599 138.5896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.14 -0.16 -0.17 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 3 6 0.00 0.01 0.01 0.07 0.00 0.00 0.00 0.00 0.00 4 1 0.04 -0.03 -0.03 -0.43 0.42 0.43 0.00 0.00 0.00 5 1 -0.06 -0.06 -0.07 -0.35 -0.39 -0.42 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 8 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.26 0.55 0.48 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 10 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 11 1 0.12 0.28 -0.21 -0.01 -0.02 0.02 0.25 0.57 -0.38 12 1 0.13 0.28 0.26 -0.01 -0.01 -0.01 -0.24 -0.49 -0.40 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 17 and mass 34.96885 Molecular mass: 118.01854 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 710.41652 879.755401209.75637 X 0.99938 -0.02388 -0.02581 Y 0.02353 0.99963 -0.01350 Z 0.02613 0.01288 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12192 0.09845 0.07160 Rotational constants (GHZ): 2.54040 2.05141 1.49182 Zero-point vibrational energy 263174.2 (Joules/Mol) 62.90014 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.24 150.44 216.88 247.09 362.62 (Kelvin) 485.53 550.85 668.77 830.35 885.75 996.36 1100.65 1289.66 1304.21 1345.07 1402.60 1459.38 1467.79 1522.68 1604.62 1618.03 1729.53 1768.79 1830.13 1867.00 1905.20 1916.79 2558.91 2572.46 3821.25 3905.03 3918.68 3947.41 3948.87 3996.40 4024.05 Zero-point correction= 0.100238 (Hartree/Particle) Thermal correction to Energy= 0.108245 Thermal correction to Enthalpy= 0.109189 Thermal correction to Gibbs Free Energy= 0.067139 Sum of electronic and zero-point Energies= 0.064381 Sum of electronic and thermal Energies= 0.072388 Sum of electronic and thermal Enthalpies= 0.073333 Sum of electronic and thermal Free Energies= 0.031282 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.925 27.936 88.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.116 Vibrational 66.147 21.974 20.174 Vibration 1 0.597 1.974 4.482 Vibration 2 0.605 1.946 3.367 Vibration 3 0.618 1.902 2.663 Vibration 4 0.626 1.877 2.416 Vibration 5 0.664 1.759 1.716 Vibration 6 0.718 1.601 1.224 Vibration 7 0.752 1.507 1.028 Vibration 8 0.822 1.328 0.752 Vibration 9 0.934 1.081 0.491 Vibration 10 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.131340D-30 -30.881603 -71.107519 Total V=0 0.167673D+16 15.224463 35.055622 Vib (Bot) 0.837304D-44 -44.077117 -101.491312 Vib (Bot) 1 0.348578D+01 0.542300 1.248693 Vib (Bot) 2 0.196092D+01 0.292461 0.673416 Vib (Bot) 3 0.134490D+01 0.128690 0.296319 Vib (Bot) 4 0.117277D+01 0.069215 0.159372 Vib (Bot) 5 0.773648D+00 -0.111456 -0.256638 Vib (Bot) 6 0.551117D+00 -0.258757 -0.595809 Vib (Bot) 7 0.471299D+00 -0.326704 -0.752263 Vib (Bot) 8 0.364464D+00 -0.438345 -1.009328 Vib (Bot) 9 0.264796D+00 -0.577088 -1.328795 Vib (Bot) 10 0.238644D+00 -0.622250 -1.432783 Vib (V=0) 0.106893D+03 2.028950 4.671830 Vib (V=0) 1 0.402146D+01 0.604384 1.391645 Vib (V=0) 2 0.252367D+01 0.402032 0.925713 Vib (V=0) 3 0.193484D+01 0.286644 0.660023 Vib (V=0) 4 0.177491D+01 0.249177 0.573751 Vib (V=0) 5 0.142116D+01 0.152642 0.351472 Vib (V=0) 6 0.124413D+01 0.094866 0.218436 Vib (V=0) 7 0.118711D+01 0.074492 0.171523 Vib (V=0) 8 0.111874D+01 0.048728 0.112199 Vib (V=0) 9 0.106579D+01 0.027671 0.063715 Vib (V=0) 10 0.105403D+01 0.022854 0.052622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.503942D+08 7.702381 17.735387 Rotational 0.311267D+06 5.493133 12.648406 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034387 -0.000035825 -0.000030392 2 1 0.000017306 0.000012624 0.000013146 3 6 0.000023005 0.000005328 0.000009853 4 1 -0.000002045 0.000002934 0.000002855 5 1 -0.000000776 -0.000006014 -0.000002305 6 6 -0.000030879 -0.000001148 0.000012694 7 1 0.000008656 0.000004783 -0.000010799 8 6 0.000002591 0.000016130 -0.000006062 9 1 -0.000005960 -0.000001575 0.000000040 10 6 -0.000001873 -0.000007484 0.000000423 11 1 0.000002187 -0.000000044 -0.000002152 12 1 0.000004045 0.000002476 -0.000004055 13 8 0.000022354 0.000006831 0.000018859 14 17 -0.000004222 0.000000985 -0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035825 RMS 0.000013313 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027993 RMS 0.000008718 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 --- 0.00089 0.00513 0.01647 0.02000 0.02233 Eigenvalues --- 0.02913 0.03771 0.04528 0.04773 0.05031 Eigenvalues --- 0.07333 0.08221 0.08535 0.09852 0.09904 Eigenvalues --- 0.10546 0.10724 0.11218 0.13944 0.15419 Eigenvalues --- 0.18065 0.18772 0.24420 0.25271 0.26712 Eigenvalues --- 0.26892 0.27251 0.27460 0.27929 0.28336 Eigenvalues --- 0.31521 0.36002 0.43276 0.57544 0.78922 Eigenvalues --- 0.80684 Angle between quadratic step and forces= 74.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039712 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06777 -0.00002 0.00000 -0.00012 -0.00012 2.06765 R2 2.51435 0.00002 0.00000 0.00004 0.00004 2.51439 R3 2.82819 0.00002 0.00000 0.00006 0.00006 2.82826 R4 2.04537 0.00000 0.00000 -0.00001 -0.00001 2.04535 R5 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R6 2.11615 -0.00001 0.00000 -0.00007 -0.00007 2.11609 R7 2.67774 0.00003 0.00000 0.00010 0.00010 2.67784 R8 3.42765 0.00000 0.00000 -0.00006 -0.00006 3.42759 R9 2.06055 0.00000 0.00000 -0.00001 -0.00001 2.06053 R10 2.50907 0.00001 0.00000 0.00000 0.00000 2.50907 R11 2.62287 0.00001 0.00000 0.00001 0.00001 2.62288 R12 2.04052 0.00000 0.00000 0.00002 0.00002 2.04053 R13 2.04011 0.00000 0.00000 -0.00002 -0.00002 2.04009 A1 2.13187 0.00000 0.00000 0.00005 0.00005 2.13192 A2 2.00382 0.00001 0.00000 0.00010 0.00010 2.00392 A3 2.14700 -0.00001 0.00000 -0.00014 -0.00014 2.14686 A4 2.14911 0.00000 0.00000 -0.00001 -0.00001 2.14910 A5 2.15291 0.00000 0.00000 0.00003 0.00003 2.15293 A6 1.98113 0.00000 0.00000 -0.00001 -0.00001 1.98111 A7 1.97635 0.00000 0.00000 0.00002 0.00002 1.97637 A8 2.03023 0.00000 0.00000 -0.00008 -0.00008 2.03015 A9 1.90255 0.00000 0.00000 0.00003 0.00003 1.90258 A10 1.76842 -0.00001 0.00000 -0.00005 -0.00005 1.76836 A11 1.87419 0.00000 0.00000 0.00006 0.00006 1.87425 A12 1.90321 0.00000 0.00000 0.00003 0.00003 1.90324 A13 2.23537 0.00000 0.00000 0.00002 0.00002 2.23540 A14 1.81529 -0.00001 0.00000 -0.00003 -0.00003 1.81525 A15 2.23251 0.00001 0.00000 0.00001 0.00001 2.23252 A16 2.13689 0.00000 0.00000 -0.00002 -0.00002 2.13687 A17 2.18202 0.00001 0.00000 0.00006 0.00006 2.18208 A18 1.96417 0.00000 0.00000 -0.00004 -0.00004 1.96414 A19 2.12932 0.00002 0.00000 -0.00002 -0.00002 2.12931 D1 0.00045 0.00000 0.00000 -0.00004 -0.00004 0.00041 D2 3.13198 0.00000 0.00000 -0.00001 -0.00001 3.13197 D3 3.10673 0.00000 0.00000 -0.00007 -0.00007 3.10667 D4 -0.04493 0.00000 0.00000 -0.00004 -0.00004 -0.04496 D5 1.51145 0.00000 0.00000 0.00007 0.00007 1.51153 D6 -2.73327 0.00000 0.00000 -0.00004 -0.00004 -2.73331 D7 -0.57349 0.00000 0.00000 -0.00004 -0.00004 -0.57353 D8 -1.59720 0.00000 0.00000 0.00010 0.00010 -1.59710 D9 0.44126 0.00000 0.00000 -0.00001 -0.00001 0.44125 D10 2.60104 0.00000 0.00000 -0.00001 -0.00001 2.60103 D11 1.06389 0.00000 0.00000 0.00079 0.00079 1.06468 D12 -3.06856 0.00000 0.00000 0.00073 0.00073 -3.06783 D13 -1.09555 0.00000 0.00000 0.00079 0.00079 -1.09476 D14 -0.00537 0.00000 0.00000 -0.00001 -0.00001 -0.00538 D15 -3.13082 0.00000 0.00000 0.00001 0.00001 -3.13081 D16 3.12899 0.00000 0.00000 0.00017 0.00017 3.12917 D17 0.00355 0.00000 0.00000 0.00019 0.00019 0.00374 D18 3.10912 -0.00001 0.00000 -0.00110 -0.00110 3.10801 D19 -0.02661 -0.00001 0.00000 -0.00126 -0.00126 -0.02787 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.862590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3305 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4966 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0824 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1198 -DE/DX = 0.0 ! ! R7 R(6,13) 1.417 -DE/DX = 0.0 ! ! R8 R(6,14) 1.8138 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(8,10) 1.3277 -DE/DX = 0.0 ! ! R11 R(8,13) 1.388 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0798 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.1472 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.8106 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.0142 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.135 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.3525 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.5103 -DE/DX = 0.0 ! ! A7 A(1,6,7) 113.2365 -DE/DX = 0.0 ! ! A8 A(1,6,13) 116.3235 -DE/DX = 0.0 ! ! A9 A(1,6,14) 109.0083 -DE/DX = 0.0 ! ! A10 A(7,6,13) 101.3228 -DE/DX = 0.0 ! ! A11 A(7,6,14) 107.3831 -DE/DX = 0.0 ! ! A12 A(13,6,14) 109.046 -DE/DX = 0.0 ! ! A13 A(9,8,10) 128.0774 -DE/DX = 0.0 ! ! A14 A(9,8,13) 104.0082 -DE/DX = 0.0 ! ! A15 A(10,8,13) 127.9134 -DE/DX = 0.0 ! ! A16 A(8,10,11) 122.4347 -DE/DX = 0.0 ! ! A17 A(8,10,12) 125.0208 -DE/DX = 0.0 ! ! A18 A(11,10,12) 112.5389 -DE/DX = 0.0 ! ! A19 A(6,13,8) 122.0012 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.026 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.4491 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 178.0028 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -2.5741 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 86.5998 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -156.6046 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -32.8586 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -91.513 -DE/DX = 0.0 ! ! D9 D(3,1,6,13) 25.2825 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 149.0285 -DE/DX = 0.0 ! ! D11 D(1,6,13,8) 60.9563 -DE/DX = 0.0 ! ! D12 D(7,6,13,8) -175.8157 -DE/DX = 0.0 ! ! D13 D(14,6,13,8) -62.7702 -DE/DX = 0.0 ! ! D14 D(9,8,10,11) -0.3077 -DE/DX = 0.0 ! ! D15 D(9,8,10,12) -179.3826 -DE/DX = 0.0 ! ! D16 D(13,8,10,11) 179.2782 -DE/DX = 0.0 ! ! D17 D(13,8,10,12) 0.2032 -DE/DX = 0.0 ! ! D18 D(9,8,13,6) 178.1392 -DE/DX = 0.0 ! ! D19 D(10,8,13,6) -1.5248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C5H7Cl1O1|AS6115|26-Feb-2 018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq|| vinyl-allyl-ether-min||0,1|C,0.1793394751,-1.5454216287,0.3642900287|H ,-0.4440897695,-2.2558414548,-0.1870317886|C,1.4202851214,-1.838783207 5,0.7441924451|H,1.8935658863,-2.7896688906,0.5360404435|H,2.058086846 1,-1.1469095973,1.2834613474|C,-0.4878481039,-0.2462050577,0.691023149 1|H,-1.0702516945,-0.2767726011,1.6469867847|C,1.2344592286,1.33480170 78,-0.0525531739|H,1.7155920172,2.1927453828,0.4179810214|C,1.42596981 8,0.8581857249,-1.2769153697|H,2.1197846808,1.307832361,-1.971464719|H ,0.9129680146,0.0064402143,-1.6974453727|O,0.3681774782,0.8591276017,0 .9219903404|Cl,-1.6492409984,0.1721324451,-0.6379411362||Version=EM64W 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 19:49:14 2018.