Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4648. 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\Unsaturated-Aldehyde-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; ------------------------ Unsaturated-Aldehyde-min ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.02452 -1.24703 0.14837 H -0.35313 -2.24042 0.41517 C 1.52213 -1.15914 0.13391 H 1.91881 -2.04415 -0.41487 H 1.8948 -1.27085 1.17695 C -0.81032 -0.24574 -0.12569 H -0.54596 0.77894 -0.39297 C 1.95535 1.30335 0.41282 H 2.50892 1.25211 1.3642 C 2.10441 0.10593 -0.50285 H 3.17628 -0.04559 -0.74258 H 1.61307 0.30532 -1.48009 O 1.2681 2.25492 0.1182 Cl -2.52021 -0.51089 -0.07477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 estimate D2E/DX2 ! ! R2 R(1,3) 1.5003 estimate D2E/DX2 ! ! R3 R(1,6) 1.3322 estimate D2E/DX2 ! ! R4 R(3,4) 1.1143 estimate D2E/DX2 ! ! R5 R(3,5) 1.1132 estimate D2E/DX2 ! ! R6 R(3,10) 1.5313 estimate D2E/DX2 ! ! R7 R(6,7) 1.0915 estimate D2E/DX2 ! ! R8 R(6,14) 1.7311 estimate D2E/DX2 ! ! R9 R(8,9) 1.1019 estimate D2E/DX2 ! ! R10 R(8,10) 1.5148 estimate D2E/DX2 ! ! R11 R(8,13) 1.2102 estimate D2E/DX2 ! ! R12 R(10,11) 1.1088 estimate D2E/DX2 ! ! R13 R(10,12) 1.1118 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.5475 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.0329 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.4195 estimate D2E/DX2 ! ! A4 A(1,3,4) 108.2743 estimate D2E/DX2 ! ! A5 A(1,3,5) 108.6182 estimate D2E/DX2 ! ! A6 A(1,3,10) 115.5936 estimate D2E/DX2 ! ! A7 A(4,3,5) 105.2217 estimate D2E/DX2 ! ! A8 A(4,3,10) 108.4199 estimate D2E/DX2 ! ! A9 A(5,3,10) 110.1947 estimate D2E/DX2 ! ! A10 A(1,6,7) 127.1734 estimate D2E/DX2 ! ! A11 A(1,6,14) 119.8566 estimate D2E/DX2 ! ! A12 A(7,6,14) 112.9701 estimate D2E/DX2 ! ! A13 A(9,8,10) 115.8316 estimate D2E/DX2 ! ! A14 A(9,8,13) 122.1439 estimate D2E/DX2 ! ! A15 A(10,8,13) 122.0243 estimate D2E/DX2 ! ! A16 A(3,10,8) 111.3632 estimate D2E/DX2 ! ! A17 A(3,10,11) 110.1582 estimate D2E/DX2 ! ! A18 A(3,10,12) 110.2189 estimate D2E/DX2 ! ! A19 A(8,10,11) 109.5037 estimate D2E/DX2 ! ! A20 A(8,10,12) 110.2469 estimate D2E/DX2 ! ! A21 A(11,10,12) 105.1695 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 46.183 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -67.5839 estimate D2E/DX2 ! ! D3 D(2,1,3,10) 167.9951 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -133.9422 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 112.2908 estimate D2E/DX2 ! ! D6 D(6,1,3,10) -12.1302 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.4623 estimate D2E/DX2 ! ! D8 D(2,1,6,14) -0.4971 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -0.4037 estimate D2E/DX2 ! ! D10 D(3,1,6,14) 179.637 estimate D2E/DX2 ! ! D11 D(1,3,10,8) 75.1606 estimate D2E/DX2 ! ! D12 D(1,3,10,11) -163.1385 estimate D2E/DX2 ! ! D13 D(1,3,10,12) -47.5275 estimate D2E/DX2 ! ! D14 D(4,3,10,8) -163.1054 estimate D2E/DX2 ! ! D15 D(4,3,10,11) -41.4044 estimate D2E/DX2 ! ! D16 D(4,3,10,12) 74.2066 estimate D2E/DX2 ! ! D17 D(5,3,10,8) -48.4374 estimate D2E/DX2 ! ! D18 D(5,3,10,11) 73.2636 estimate D2E/DX2 ! ! D19 D(5,3,10,12) -171.1254 estimate D2E/DX2 ! ! D20 D(9,8,10,3) 64.1766 estimate D2E/DX2 ! ! D21 D(9,8,10,11) -57.9037 estimate D2E/DX2 ! ! D22 D(9,8,10,12) -173.1514 estimate D2E/DX2 ! ! D23 D(13,8,10,3) -115.6438 estimate D2E/DX2 ! ! D24 D(13,8,10,11) 122.2759 estimate D2E/DX2 ! ! D25 D(13,8,10,12) 7.0281 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024517 -1.247034 0.148368 2 1 0 -0.353132 -2.240415 0.415169 3 6 0 1.522129 -1.159143 0.133909 4 1 0 1.918807 -2.044153 -0.414866 5 1 0 1.894796 -1.270851 1.176954 6 6 0 -0.810323 -0.245740 -0.125692 7 1 0 -0.545957 0.778943 -0.392974 8 6 0 1.955348 1.303345 0.412822 9 1 0 2.508919 1.252107 1.364199 10 6 0 2.104409 0.105926 -0.502846 11 1 0 3.176280 -0.045594 -0.742584 12 1 0 1.613069 0.305324 -1.480093 13 8 0 1.268096 2.254915 0.118195 14 17 0 -2.520207 -0.510890 -0.074766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095722 0.000000 3 C 1.500259 2.182856 0.000000 4 H 2.130954 2.426764 1.114338 0.000000 5 H 2.134596 2.563894 1.113240 1.769877 0.000000 6 C 1.332162 2.116668 2.518339 3.281168 3.172603 7 H 2.173264 3.131581 2.882839 3.747721 3.552971 8 C 3.209747 4.229340 2.515814 3.448499 2.685898 9 H 3.727761 4.614077 2.881231 3.791917 2.603368 10 C 2.565255 3.519599 1.531309 2.159868 2.182013 11 H 3.488676 4.314439 2.178175 2.383878 2.613060 12 H 2.754124 3.733464 2.181269 2.597735 3.102192 13 O 3.716322 4.787960 3.423532 4.380590 3.734267 14 Cl 2.658443 2.815583 4.099300 4.708653 4.651515 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 C 3.215369 2.679707 0.000000 9 H 3.934551 3.555813 1.101900 0.000000 10 C 2.959996 2.736688 1.514754 2.227828 0.000000 11 H 4.039012 3.828464 2.155290 2.562798 1.108756 12 H 2.830354 2.463237 2.167101 3.128729 1.111839 13 O 3.260764 2.393862 1.210209 2.024300 2.388151 14 Cl 1.731069 2.379619 4.853842 5.520044 4.685167 11 12 13 14 11 H 0.000000 12 H 1.763715 0.000000 13 O 3.110378 2.544491 0.000000 14 Cl 5.754341 4.441297 4.694481 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 -0.464859 1.130056 -0.188230 2 1 0 -1.136277 1.940773 -0.492439 3 6 0 0.979895 1.532193 -0.146404 4 1 0 1.054992 2.511166 0.380588 5 1 0 1.323202 1.732888 -1.186195 6 6 0 -0.938069 -0.080557 0.103565 7 1 0 -0.363711 -0.957548 0.407382 8 6 0 2.192726 -0.663435 -0.340254 9 1 0 2.724347 -0.459106 -1.283553 10 6 0 1.923164 0.539857 0.539465 11 1 0 2.881996 1.036115 0.791873 12 1 0 1.497629 0.216182 1.514319 13 8 0 1.842533 -1.778726 -0.027050 14 17 0 -2.639976 -0.384668 0.016210 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7308173 1.1019399 0.8873908 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.878455799413 2.135496462996 -0.355703983803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.147252674863 3.667529503475 -0.930574381156 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 1.851732297868 2.895424951992 -0.276664327223 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 1.993645189354 4.745416864188 0.719207617220 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 2.500489239207 3.274683395218 -2.241583192962 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.772692919654 -0.152230677814 0.195710150391 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 -0.687313690848 -1.809502851867 0.769840615328 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 4.143651728208 -1.253709809236 -0.642986942822 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 5.148270408582 -0.867584912986 -2.425563741773 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 3.634254085923 1.020181210729 1.019441452863 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 5.446182918455 1.957974194198 1.496422910386 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 2.830108087592 0.408525034490 2.861648616824 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 3.481882392744 -3.361304319378 -0.051117707050 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 -4.988830881002 -0.726916441394 0.030633242124 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 180.4132417098 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) = -0.525373174875E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9976 ********************************************************************** 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 -- -1.17991 -1.07392 -1.00513 -0.93945 -0.86756 Alpha occ. eigenvalues -- -0.78795 -0.71527 -0.63948 -0.60134 -0.59180 Alpha occ. eigenvalues -- -0.55848 -0.54786 -0.51498 -0.50820 -0.47683 Alpha occ. eigenvalues -- -0.45834 -0.45493 -0.39890 -0.38106 -0.36174 Alpha virt. eigenvalues -- 0.00470 0.01941 0.03752 0.10622 0.12241 Alpha virt. eigenvalues -- 0.13854 0.15489 0.16342 0.17858 0.18192 Alpha virt. eigenvalues -- 0.18515 0.19156 0.20446 0.20884 0.21629 Alpha virt. eigenvalues -- 3.25048 3.25083 3.25151 3.26581 3.26593 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17991 -1.07392 -1.00513 -0.93945 -0.86756 1 1 C 1S 0.04110 0.44128 0.22403 -0.38065 -0.05393 2 1PX 0.01508 0.07501 -0.14542 -0.01377 0.20206 3 1PY -0.01258 -0.06215 -0.13304 0.00871 0.24422 4 1PZ 0.00411 0.02704 0.02024 -0.00193 -0.04516 5 2 H 1S 0.01051 0.15518 0.09310 -0.16377 0.01390 6 3 C 1S 0.05971 0.47265 -0.20044 -0.12870 0.42844 7 1PX 0.00865 -0.03170 -0.12006 0.18532 -0.01128 8 1PY -0.03028 -0.07617 0.02140 -0.04485 0.13853 9 1PZ 0.00569 0.02694 -0.02691 0.03909 -0.03032 10 4 H 1S 0.01776 0.18615 -0.08978 -0.06103 0.24778 11 5 H 1S 0.02570 0.19057 -0.09409 -0.04834 0.21498 12 6 C 1S 0.03862 0.33116 0.42507 -0.11699 -0.35577 13 1PX 0.01684 0.06191 -0.07882 -0.14894 -0.06660 14 1PY 0.00400 0.11462 0.05517 -0.15808 -0.04069 15 1PZ -0.00058 -0.02460 -0.02493 0.03038 0.00581 16 7 H 1S 0.03248 0.12254 0.13765 -0.02752 -0.16795 17 8 C 1S 0.47247 0.09568 -0.16092 0.22924 -0.27208 18 1PX -0.09928 -0.00653 -0.01647 0.03846 -0.04566 19 1PY -0.28174 0.19517 -0.15754 0.17555 -0.15236 20 1PZ 0.09524 0.02120 -0.02564 0.02718 -0.00177 21 9 H 1S 0.12750 0.05333 -0.08036 0.11558 -0.14466 22 10 C 1S 0.14717 0.37947 -0.33801 0.30721 -0.11812 23 1PX -0.00313 -0.07096 -0.01436 0.08935 -0.10487 24 1PY -0.08454 0.05359 -0.01378 -0.07112 0.20515 25 1PZ -0.03550 -0.06108 0.04662 -0.02438 0.00257 26 11 H 1S 0.04639 0.14789 -0.15516 0.15629 -0.04933 27 12 H 1S 0.06723 0.15227 -0.11895 0.11233 -0.06333 28 13 O 1S 0.70529 -0.20363 0.14116 -0.18624 0.23630 29 1PX 0.09599 -0.02775 -0.00500 0.01642 -0.02183 30 1PY 0.31765 -0.00838 -0.03054 0.06234 -0.10527 31 1PZ -0.08471 0.02531 -0.01221 0.01035 0.00501 32 14 Cl 1S 0.00731 0.15036 0.58603 0.64829 0.38099 33 1PX 0.00772 0.09242 0.19751 0.03522 -0.12068 34 1PY 0.00128 0.03090 0.04929 -0.01655 -0.02826 35 1PZ 0.00032 0.00087 0.00606 0.00852 -0.00408 36 1D 0 -0.00157 -0.01190 -0.01321 0.00557 0.01022 37 1D+1 0.00014 0.00018 0.00096 0.00146 -0.00154 38 1D-1 -0.00005 -0.00066 -0.00045 0.00083 0.00001 39 1D+2 0.00225 0.01398 0.01762 -0.00330 -0.01556 40 1D-2 0.00077 0.01237 0.01097 -0.00961 -0.00649 6 7 8 9 10 O O O O O Eigenvalues -- -0.78795 -0.71527 -0.63948 -0.60134 -0.59180 1 1 C 1S 0.16804 0.32782 0.03296 -0.05110 -0.00488 2 1PX 0.01595 -0.16773 0.31395 -0.13939 0.07696 3 1PY 0.14691 0.18199 -0.05048 0.25733 0.18491 4 1PZ -0.07170 -0.04638 0.02570 -0.14707 0.12513 5 2 H 1S 0.14347 0.30084 -0.13521 0.18706 0.03686 6 3 C 1S 0.05108 -0.22516 0.01784 0.02971 0.00850 7 1PX -0.14309 -0.17020 -0.23801 0.01967 -0.20612 8 1PY 0.07052 -0.06017 -0.22679 0.25178 0.24619 9 1PZ -0.15735 0.07887 -0.03744 -0.23621 0.34422 10 4 H 1S 0.00919 -0.11685 -0.14783 0.09169 0.25553 11 5 H 1S 0.09629 -0.18891 -0.04990 0.19567 -0.22945 12 6 C 1S -0.17176 -0.29955 -0.07609 0.05005 0.02743 13 1PX -0.02485 -0.03552 0.27178 -0.27455 -0.00801 14 1PY 0.10899 0.35521 -0.09128 -0.19836 -0.16783 15 1PZ -0.04885 -0.09106 0.04260 -0.00604 0.14683 16 7 H 1S -0.15164 -0.32749 0.11587 0.05138 0.12189 17 8 C 1S 0.39937 -0.04728 0.03844 0.03716 0.02859 18 1PX 0.13818 0.00170 -0.26732 -0.10132 0.08567 19 1PY 0.04154 0.03276 0.05786 0.06186 -0.27532 20 1PZ -0.26523 0.19717 0.21348 0.37696 -0.02340 21 9 H 1S 0.35162 -0.12386 -0.18233 -0.22581 0.00583 22 10 C 1S -0.31251 0.17757 -0.05909 -0.05333 -0.04370 23 1PX 0.03762 0.10237 -0.29586 0.14400 -0.07890 24 1PY -0.10905 -0.12759 -0.30192 -0.24435 0.01963 25 1PZ -0.22066 0.17840 -0.07108 -0.08195 0.39840 26 11 H 1S -0.18040 0.12390 -0.29530 -0.03317 0.00304 27 12 H 1S -0.24325 0.16335 0.06176 -0.06400 0.22588 28 13 O 1S -0.28764 0.02749 -0.13941 -0.10158 -0.27260 29 1PX 0.12031 0.02762 -0.17890 -0.01907 0.23584 30 1PY 0.16171 -0.00046 0.24497 0.24414 0.27791 31 1PZ -0.17040 0.12163 0.11246 0.28572 -0.13120 32 14 Cl 1S 0.09488 0.12329 0.11532 -0.11258 -0.01590 33 1PX -0.08352 -0.19462 -0.24148 0.31462 0.05627 34 1PY 0.01505 0.07715 -0.11095 0.02199 -0.05940 35 1PZ -0.01572 -0.03856 0.00364 0.01336 0.06052 36 1D 0 0.00343 0.00526 0.00444 -0.00454 -0.00097 37 1D+1 -0.00336 -0.00563 0.00101 0.00025 0.00518 38 1D-1 -0.00087 -0.00131 0.00036 -0.00107 0.00090 39 1D+2 -0.00959 -0.01875 -0.00280 0.00583 0.00278 40 1D-2 0.00356 0.01192 -0.00875 0.00005 -0.00408 11 12 13 14 15 O O O O O Eigenvalues -- -0.55848 -0.54786 -0.51498 -0.50820 -0.47683 1 1 C 1S 0.07560 -0.05104 0.03851 -0.00103 0.09092 2 1PX 0.23136 0.01592 -0.07606 -0.13690 0.02215 3 1PY 0.12098 -0.38677 -0.02805 -0.02700 0.22390 4 1PZ -0.06012 0.07952 -0.18245 0.23758 0.00212 5 2 H 1S 0.01657 -0.25445 0.07958 0.00011 0.17011 6 3 C 1S -0.04869 0.07053 -0.08204 -0.03309 0.00228 7 1PX -0.28590 0.13502 0.06069 0.04140 0.04059 8 1PY 0.04247 0.07887 0.10171 0.36378 -0.38003 9 1PZ -0.16822 -0.08427 -0.29499 0.31037 0.20346 10 4 H 1S -0.06818 0.06083 -0.07491 0.33667 -0.18409 11 5 H 1S 0.03111 0.12556 0.19084 -0.18030 -0.20264 12 6 C 1S 0.02964 0.04702 0.01834 0.03417 -0.02783 13 1PX 0.23651 0.13966 0.26294 0.20581 -0.00295 14 1PY -0.27144 0.27829 -0.08918 0.09831 -0.16890 15 1PZ 0.07304 -0.08232 -0.09641 0.17984 0.10449 16 7 H 1S 0.23851 -0.12671 0.14482 0.08161 0.09063 17 8 C 1S 0.00980 -0.02090 -0.07626 0.08635 -0.05083 18 1PX 0.34282 0.19592 -0.21466 -0.10922 -0.00799 19 1PY 0.11368 -0.18768 -0.17349 0.19788 -0.11853 20 1PZ 0.06250 0.27793 -0.09382 0.05733 0.10314 21 9 H 1S 0.11654 -0.15249 -0.09423 0.00785 -0.14913 22 10 C 1S -0.01863 -0.07391 0.00960 -0.07517 0.05269 23 1PX 0.30682 0.10993 0.32557 0.23550 0.08605 24 1PY -0.12829 0.07768 0.14381 -0.02911 0.39339 25 1PZ 0.07860 -0.03174 0.19463 -0.23492 -0.38519 26 11 H 1S 0.15061 0.04728 0.29607 0.06147 0.15266 27 12 H 1S -0.00779 -0.10145 0.01071 -0.23667 -0.33497 28 13 O 1S 0.17306 -0.16400 -0.13893 0.07857 -0.08112 29 1PX 0.25550 0.47120 -0.24760 -0.31727 0.18330 30 1PY -0.32751 0.22591 0.25855 0.01284 0.17883 31 1PZ 0.24162 0.21651 -0.32454 0.15450 -0.00556 32 14 Cl 1S 0.04867 0.04276 0.05831 0.05244 -0.00212 33 1PX -0.14346 -0.17519 -0.25365 -0.26816 0.03244 34 1PY -0.19268 0.07236 -0.11990 0.00309 -0.13996 35 1PZ 0.02720 -0.04700 -0.08833 0.10083 0.10028 36 1D 0 0.00042 0.00215 0.00010 0.00055 -0.00068 37 1D+1 0.00210 -0.00227 -0.00361 0.00493 0.00247 38 1D-1 -0.00052 0.00085 -0.00185 0.00130 -0.00031 39 1D+2 0.00248 -0.00185 -0.00075 -0.00255 -0.00014 40 1D-2 -0.00963 0.00424 -0.00377 0.00078 -0.00272 16 17 18 19 20 O O O O O Eigenvalues -- -0.45834 -0.45493 -0.39890 -0.38106 -0.36174 1 1 C 1S 0.03146 -0.00731 -0.05831 0.01345 -0.00213 2 1PX 0.43140 -0.10527 0.06876 0.01769 0.05880 3 1PY -0.11012 0.09215 0.12826 -0.01811 -0.15197 4 1PZ 0.14555 0.23803 -0.03080 -0.07911 -0.52517 5 2 H 1S -0.29849 0.05059 0.03924 0.00474 -0.00424 6 3 C 1S 0.03656 -0.01091 0.00821 0.00601 -0.00164 7 1PX -0.40653 0.09325 -0.04615 0.02311 -0.02363 8 1PY -0.03698 -0.05947 -0.05595 -0.09784 0.06634 9 1PZ -0.03363 -0.25041 0.00955 -0.01299 0.15371 10 4 H 1S -0.04290 -0.14097 -0.03781 -0.08071 0.12590 11 5 H 1S -0.06553 0.20397 -0.02562 0.01646 -0.14176 12 6 C 1S -0.02035 0.00330 0.02840 -0.02095 0.00296 13 1PX -0.24424 -0.00731 0.05515 -0.01862 0.04794 14 1PY 0.13532 0.11022 -0.16504 0.00007 -0.12511 15 1PZ 0.03274 0.46491 0.05197 -0.05198 -0.44870 16 7 H 1S -0.19416 0.03200 0.17420 -0.01074 -0.00127 17 8 C 1S -0.00567 -0.03067 -0.00612 0.01297 0.01312 18 1PX -0.09263 0.00437 0.01713 0.08901 -0.01029 19 1PY 0.01019 -0.04367 -0.01638 -0.07547 0.02518 20 1PZ -0.00145 -0.01619 -0.00377 -0.19200 0.02946 21 9 H 1S -0.04641 -0.01253 0.00611 0.31247 -0.03439 22 10 C 1S -0.02748 0.01230 -0.00147 -0.11592 0.02190 23 1PX 0.36449 -0.03866 0.01370 -0.06308 -0.01616 24 1PY 0.00730 -0.03528 0.04625 0.31455 -0.02755 25 1PZ 0.02463 0.07324 -0.01686 0.22378 -0.04579 26 11 H 1S 0.24318 -0.01901 0.02527 0.05743 -0.02096 27 12 H 1S -0.11455 0.08423 -0.02319 0.05447 -0.02372 28 13 O 1S -0.00551 -0.01565 -0.00623 -0.00133 0.00395 29 1PX -0.19827 0.05105 0.01561 -0.30918 0.04148 30 1PY 0.07543 -0.01182 0.01253 0.28697 -0.04387 31 1PZ -0.10856 -0.07153 0.02513 0.67848 -0.06745 32 14 Cl 1S -0.04576 0.00752 0.00029 -0.00145 -0.00008 33 1PX 0.29416 -0.12313 -0.17202 0.01470 -0.06117 34 1PY 0.13877 0.17887 0.89269 -0.00079 0.17193 35 1PZ 0.12651 0.69337 -0.26316 0.11271 0.60376 36 1D 0 0.00168 0.00051 -0.00064 0.00014 -0.00053 37 1D+1 0.00183 0.01195 0.00213 -0.00159 -0.01278 38 1D-1 0.00233 0.00259 -0.00025 -0.00048 -0.00353 39 1D+2 0.00192 -0.00238 0.00269 -0.00023 0.00234 40 1D-2 0.00179 0.00293 -0.00619 -0.00005 -0.00328 21 22 23 24 25 V V V V V Eigenvalues -- 0.00470 0.01941 0.03752 0.10622 0.12241 1 1 C 1S 0.00425 -0.00295 0.05985 0.00205 0.06303 2 1PX -0.00547 -0.07613 0.07968 -0.00186 0.11657 3 1PY 0.00287 0.18967 -0.00006 0.02137 -0.05146 4 1PZ 0.01990 0.66444 0.01856 -0.00156 -0.00108 5 2 H 1S 0.01282 0.00058 0.06745 -0.03926 0.11592 6 3 C 1S 0.07543 0.00534 -0.08556 -0.07224 0.18706 7 1PX 0.08243 0.00170 0.18125 -0.10826 0.40257 8 1PY -0.09544 -0.01537 0.05605 0.16579 -0.37592 9 1PZ 0.05349 -0.01266 0.00270 -0.05854 0.26503 10 4 H 1S -0.02837 -0.08602 0.00609 -0.12812 0.04045 11 5 H 1S 0.01398 0.10943 0.00275 0.03760 0.06777 12 6 C 1S -0.00191 0.00355 -0.33001 0.01031 -0.00979 13 1PX -0.01047 0.06078 0.63717 0.01911 -0.06911 14 1PY -0.01152 -0.18615 0.08458 0.01486 -0.06051 15 1PZ -0.03216 -0.65936 0.03336 -0.00431 0.02728 16 7 H 1S 0.00889 0.00061 0.02387 -0.00001 -0.01970 17 8 C 1S 0.00723 -0.00567 -0.00109 0.44821 0.21608 18 1PX 0.71157 -0.03228 0.00811 -0.05861 -0.15710 19 1PY -0.11525 -0.00088 -0.00852 0.36964 0.02272 20 1PZ 0.38051 -0.01815 0.00404 0.27646 0.03432 21 9 H 1S -0.00342 0.00249 0.00066 -0.20595 -0.08442 22 10 C 1S -0.02571 -0.00965 -0.01358 -0.15918 -0.29954 23 1PX 0.00099 0.01835 0.01325 -0.19263 0.32624 24 1PY -0.02468 -0.02059 -0.00966 0.55685 -0.20550 25 1PZ 0.01663 0.01296 0.00044 0.26128 0.41725 26 11 H 1S -0.10433 0.00754 -0.01626 -0.03678 -0.06643 27 12 H 1S -0.00780 -0.00006 0.00855 -0.03196 -0.11746 28 13 O 1S -0.00103 -0.00146 -0.00305 0.02243 -0.04403 29 1PX -0.47506 0.02154 -0.00089 0.01499 0.01688 30 1PY 0.07228 -0.00419 -0.00620 -0.13837 -0.16311 31 1PZ -0.25404 0.01243 -0.00152 -0.09322 0.02944 32 14 Cl 1S -0.00113 -0.00081 0.07239 0.00114 -0.00517 33 1PX -0.01155 -0.02138 0.62891 0.00814 -0.03471 34 1PY -0.00039 0.03679 0.12078 0.00094 -0.00071 35 1PZ 0.00635 0.13672 0.03119 0.00089 -0.00600 36 1D 0 -0.00035 -0.00217 0.01342 0.00017 -0.00084 37 1D+1 -0.00060 -0.01323 -0.00228 -0.00008 0.00052 38 1D-1 -0.00013 -0.00103 -0.00061 0.00009 -0.00013 39 1D+2 0.00027 0.00177 -0.02229 -0.00002 0.00112 40 1D-2 -0.00014 -0.00355 -0.00882 -0.00004 -0.00002 26 27 28 29 30 V V V V V Eigenvalues -- 0.13854 0.15489 0.16342 0.17858 0.18192 1 1 C 1S 0.28028 -0.02605 0.04011 -0.05667 0.14842 2 1PX 0.54764 -0.04966 0.10078 -0.04301 0.14591 3 1PY 0.18342 -0.05517 0.06559 0.15651 -0.33269 4 1PZ 0.01714 -0.00369 -0.01868 -0.14038 0.08612 5 2 H 1S -0.02720 0.04075 -0.02970 -0.13915 0.24268 6 3 C 1S -0.22310 0.02706 -0.06967 0.04616 -0.22782 7 1PX 0.49854 -0.03756 0.06467 -0.11131 0.03069 8 1PY 0.31070 -0.07470 0.13030 0.22391 0.10197 9 1PZ -0.06499 0.10275 0.04696 0.53868 0.15321 10 4 H 1S -0.13346 -0.00621 -0.10203 -0.49333 -0.00800 11 5 H 1S -0.12922 0.09619 0.05927 0.47453 0.27651 12 6 C 1S 0.15046 -0.00223 0.03222 0.05835 -0.06807 13 1PX -0.11783 0.02727 -0.02030 0.03971 -0.05713 14 1PY 0.01795 -0.05749 0.04867 0.16846 -0.34498 15 1PZ -0.02406 0.02513 -0.00645 -0.00489 0.10091 16 7 H 1S -0.06405 -0.05054 0.01467 0.08061 -0.23181 17 8 C 1S -0.07161 -0.41681 -0.04727 -0.00130 -0.00446 18 1PX 0.02200 -0.05381 -0.25604 0.02921 0.14467 19 1PY 0.06268 0.51149 -0.30095 -0.04455 0.10926 20 1PZ -0.04036 0.20441 0.44759 -0.12425 -0.15740 21 9 H 1S 0.00700 0.40587 0.51311 -0.09286 -0.17777 22 10 C 1S 0.07592 -0.03144 0.03110 0.09685 -0.02167 23 1PX 0.06901 0.09656 -0.25355 0.10462 -0.34485 24 1PY 0.07824 0.04957 -0.06631 -0.05718 -0.15575 25 1PZ -0.08467 0.16038 0.08127 -0.02631 0.02554 26 11 H 1S -0.19983 -0.14433 0.23768 -0.11916 0.36333 27 12 H 1S 0.13604 -0.06763 -0.29334 -0.03020 -0.20633 28 13 O 1S 0.03613 0.18794 -0.14809 0.00046 0.06096 29 1PX 0.02189 0.17746 -0.04168 -0.00280 -0.00439 30 1PY 0.08470 0.37690 -0.26691 0.01462 0.11120 31 1PZ -0.01330 -0.19926 -0.02439 0.03582 0.00197 32 14 Cl 1S -0.01488 0.00139 -0.00228 0.00167 -0.00362 33 1PX -0.09351 0.00794 -0.01269 0.01234 -0.02493 34 1PY -0.00827 0.00530 -0.00481 -0.01210 0.02464 35 1PZ -0.00619 -0.00159 -0.00123 -0.00090 -0.01085 36 1D 0 -0.00295 0.00032 -0.00049 0.00011 -0.00005 37 1D+1 0.00073 0.00014 0.00009 0.00017 0.00101 38 1D-1 0.00075 -0.00009 0.00017 0.00011 -0.00021 39 1D+2 0.00707 -0.00052 0.00114 0.00016 0.00069 40 1D-2 0.00151 -0.00044 0.00059 0.00159 -0.00281 31 32 33 34 35 V V V V V Eigenvalues -- 0.18515 0.19156 0.20446 0.20884 0.21629 1 1 C 1S -0.24978 0.40339 -0.03270 -0.15604 -0.28115 2 1PX 0.08714 -0.14300 0.10562 0.15100 0.26772 3 1PY 0.40038 0.05065 0.23856 -0.00250 -0.22240 4 1PZ -0.09086 -0.02711 -0.05118 -0.00274 0.09687 5 2 H 1S -0.06213 -0.44978 -0.10151 0.18849 0.47704 6 3 C 1S 0.11309 -0.10722 -0.50909 -0.10750 -0.06134 7 1PX 0.10191 0.11787 -0.08978 0.00784 -0.05971 8 1PY -0.05457 -0.05173 -0.30420 -0.09542 0.04732 9 1PZ -0.07839 0.00772 0.05116 0.15247 -0.04630 10 4 H 1S -0.00930 0.10801 0.51260 0.05328 0.02278 11 5 H 1S -0.16830 0.05221 0.40377 0.17353 0.01064 12 6 C 1S 0.28755 -0.38047 0.16835 0.00564 -0.18373 13 1PX 0.14211 -0.24564 0.06882 -0.05161 -0.19084 14 1PY 0.34113 0.07821 0.09614 0.17505 0.33250 15 1PZ -0.08464 -0.04841 -0.02032 -0.05283 -0.11260 16 7 H 1S -0.00397 0.52371 -0.08525 0.13288 0.47888 17 8 C 1S -0.03210 -0.03333 0.02735 -0.01555 -0.00897 18 1PX 0.12483 0.05238 0.00729 -0.04158 0.02881 19 1PY 0.19985 0.10841 -0.05430 0.05141 -0.00297 20 1PZ -0.13910 -0.04137 0.00032 0.13857 -0.05268 21 9 H 1S -0.14106 -0.04374 -0.02024 0.08163 -0.03149 22 10 C 1S -0.10727 -0.07706 0.15918 -0.47530 0.20713 23 1PX -0.26399 -0.11446 0.01593 -0.01357 -0.00072 24 1PY -0.22150 -0.06998 0.10541 0.03676 0.03101 25 1PZ 0.15877 0.03200 0.02669 -0.33565 0.10445 26 11 H 1S 0.36160 0.15728 -0.16323 0.32003 -0.14252 27 12 H 1S -0.23830 -0.05472 -0.09872 0.55713 -0.21511 28 13 O 1S 0.08527 0.03962 -0.01616 -0.00294 0.00535 29 1PX 0.02984 0.03820 -0.02082 0.01768 0.01366 30 1PY 0.14826 0.07176 -0.02687 -0.01764 0.01831 31 1PZ -0.02387 -0.02535 0.01550 -0.04621 0.00830 32 14 Cl 1S -0.00095 0.00256 -0.00202 -0.00250 -0.00229 33 1PX 0.00148 0.01016 -0.00869 -0.01026 -0.00659 34 1PY -0.02879 0.00333 -0.00697 -0.01775 -0.03128 35 1PZ 0.00873 0.00031 0.00116 0.00358 0.00818 36 1D 0 -0.00137 0.00160 -0.00086 -0.00030 0.00044 37 1D+1 -0.00078 -0.00009 -0.00006 -0.00021 -0.00086 38 1D-1 0.00065 -0.00049 0.00061 -0.00023 -0.00109 39 1D+2 0.00280 -0.00372 0.00284 -0.00051 -0.00477 40 1D-2 0.00427 -0.00205 0.00157 0.00137 0.00094 36 37 38 39 40 V V V V V Eigenvalues -- 3.25048 3.25083 3.25151 3.26581 3.26593 1 1 C 1S 0.00342 0.00056 -0.01437 -0.00003 0.00334 2 1PX -0.00498 0.00102 0.00659 0.00034 -0.00320 3 1PY 0.00172 -0.00215 0.00527 -0.00078 0.00044 4 1PZ -0.00208 -0.00367 -0.00126 -0.00253 -0.00053 5 2 H 1S 0.00624 -0.00111 -0.00421 -0.00011 0.00518 6 3 C 1S 0.00006 0.00015 -0.00168 0.00000 0.00023 7 1PX -0.00019 -0.00005 0.00146 0.00001 -0.00024 8 1PY 0.00024 -0.00026 0.00079 -0.00004 -0.00001 9 1PZ -0.00018 -0.00034 -0.00011 -0.00012 -0.00003 10 4 H 1S 0.00007 -0.00013 -0.00041 -0.00008 0.00007 11 5 H 1S 0.00012 0.00024 -0.00043 0.00010 0.00004 12 6 C 1S -0.02282 0.00953 -0.03940 0.00036 0.00080 13 1PX 0.00672 -0.00096 0.01794 -0.00007 -0.00068 14 1PY 0.01790 -0.01042 -0.00876 -0.00024 0.00061 15 1PZ -0.01048 -0.02197 0.00185 -0.00057 -0.00029 16 7 H 1S -0.01297 0.00348 -0.00262 0.00002 0.00248 17 8 C 1S -0.00024 0.00021 -0.00023 -0.00002 0.00000 18 1PX 0.00028 -0.00027 0.00028 0.00003 0.00001 19 1PY 0.00003 -0.00002 -0.00009 0.00002 -0.00001 20 1PZ -0.00006 -0.00006 -0.00001 0.00001 0.00002 21 9 H 1S -0.00005 0.00009 -0.00007 -0.00001 -0.00001 22 10 C 1S -0.00023 0.00005 -0.00046 0.00000 0.00002 23 1PX 0.00029 -0.00002 0.00052 0.00000 0.00000 24 1PY 0.00015 -0.00007 0.00006 -0.00001 0.00000 25 1PZ -0.00001 -0.00010 0.00007 0.00000 -0.00001 26 11 H 1S -0.00003 0.00001 -0.00007 0.00000 0.00000 27 12 H 1S -0.00056 -0.00023 -0.00056 0.00006 -0.00005 28 13 O 1S -0.00020 0.00013 -0.00005 -0.00003 0.00003 29 1PX 0.00047 -0.00032 0.00009 0.00009 -0.00008 30 1PY -0.00010 0.00006 -0.00013 0.00001 -0.00002 31 1PZ -0.00006 -0.00009 0.00000 0.00004 0.00004 32 14 Cl 1S 0.00106 -0.00046 0.00196 -0.00001 0.00000 33 1PX 0.00021 -0.00006 -0.00005 0.00002 -0.00015 34 1PY -0.00026 0.00003 0.00026 -0.00006 0.00009 35 1PZ 0.00009 -0.00005 -0.00007 -0.00009 -0.00007 36 1D 0 -0.21470 0.19059 -0.39474 -0.48165 0.72734 37 1D+1 0.50765 0.84626 0.00744 -0.09319 -0.12949 38 1D-1 0.04150 0.14857 0.05534 0.82093 0.54696 39 1D+2 0.62103 -0.34699 0.52353 -0.26155 0.38668 40 1D-2 -0.55456 0.32300 0.75147 -0.13030 0.07387 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11306 2 1PX -0.02675 1.00960 3 1PY 0.06210 -0.05394 1.03093 4 1PZ -0.02137 0.01394 -0.01221 1.01794 5 2 H 1S 0.56137 -0.48922 0.59361 -0.22185 0.83824 6 3 C 1S 0.23288 0.42543 0.08320 0.02462 -0.02122 7 1PX -0.46217 -0.63882 -0.17253 -0.03589 0.01425 8 1PY -0.16125 -0.24609 0.03371 0.00727 0.01437 9 1PZ -0.00093 -0.00643 0.01437 0.14578 -0.00704 10 4 H 1S -0.00527 -0.00230 0.01551 0.03100 -0.00740 11 5 H 1S -0.00376 0.00085 -0.00809 -0.04039 0.00535 12 6 C 1S 0.33958 -0.18874 -0.47924 0.11611 0.00798 13 1PX 0.17409 0.08777 -0.23950 -0.02331 -0.02702 14 1PY 0.45580 -0.23578 -0.41597 0.36470 -0.02410 15 1PZ -0.11044 -0.03079 0.36637 0.85955 0.00561 16 7 H 1S -0.00974 0.00957 0.03877 -0.01029 0.08402 17 8 C 1S -0.00290 -0.00178 0.00107 0.00397 0.00014 18 1PX 0.00241 0.00926 0.00506 0.00678 -0.00691 19 1PY -0.00102 -0.00315 0.00093 0.00382 0.00107 20 1PZ -0.00176 0.00201 0.00189 0.00506 -0.00337 21 9 H 1S 0.00101 0.00081 -0.00167 -0.00109 -0.00009 22 10 C 1S -0.00196 -0.01257 0.00716 -0.00765 0.03668 23 1PX 0.01596 0.03305 0.00623 0.00035 -0.04201 24 1PY 0.01027 -0.01014 0.01087 -0.00309 0.03676 25 1PZ -0.00582 0.00962 -0.00825 -0.00961 -0.02847 26 11 H 1S 0.03829 0.05441 0.00833 0.00000 -0.00852 27 12 H 1S -0.01290 -0.01951 -0.00680 -0.00099 0.00732 28 13 O 1S 0.00087 -0.00030 0.00018 0.00125 -0.00024 29 1PX -0.00069 -0.00509 -0.00104 -0.00781 0.00929 30 1PY 0.00265 0.00181 0.00014 0.00144 0.00077 31 1PZ 0.00138 -0.00250 -0.00230 -0.00477 0.00252 32 14 Cl 1S -0.00285 0.01092 0.00312 0.00015 -0.00237 33 1PX -0.02325 0.02974 0.01967 0.01718 -0.04907 34 1PY -0.05818 0.01839 0.02242 -0.06066 0.00196 35 1PZ 0.01428 0.02013 -0.06115 -0.18117 -0.00590 36 1D 0 -0.01662 0.00950 0.00772 0.00003 -0.00884 37 1D+1 -0.00477 0.00024 0.00750 0.02529 -0.00257 38 1D-1 -0.00267 0.00178 -0.00066 0.00794 -0.00400 39 1D+2 0.00860 -0.00144 -0.01820 0.00016 -0.00291 40 1D-2 0.03051 -0.01809 -0.01012 0.00796 0.01392 6 7 8 9 10 6 3 C 1S 1.07716 7 1PX 0.01524 0.96627 8 1PY 0.05218 0.02120 1.05909 9 1PZ -0.02445 -0.04343 0.05605 1.11691 10 4 H 1S 0.50250 0.04929 0.72534 0.42213 0.84828 11 5 H 1S 0.50382 0.26003 0.11933 -0.78879 0.02783 12 6 C 1S -0.01240 0.03225 0.02448 -0.00155 0.03383 13 1PX 0.00282 -0.01589 -0.01326 0.01090 0.01496 14 1PY 0.00404 0.02026 0.00042 -0.01649 0.00677 15 1PZ 0.00312 0.00437 -0.03227 -0.06651 -0.08913 16 7 H 1S -0.01305 0.01323 0.00576 -0.00192 0.00122 17 8 C 1S -0.01169 -0.01303 0.01879 0.01718 0.04215 18 1PX -0.03002 -0.03397 0.05049 -0.00505 0.00316 19 1PY 0.00653 0.00486 -0.00290 0.00867 0.03639 20 1PZ -0.01013 -0.02250 0.04463 -0.00255 0.03813 21 9 H 1S -0.00173 0.00145 -0.00910 -0.00229 -0.00826 22 10 C 1S 0.20485 0.25750 -0.30819 0.19063 -0.00540 23 1PX -0.27612 -0.20994 0.33603 -0.22647 -0.00215 24 1PY 0.27105 0.30849 -0.27317 0.23907 0.00115 25 1PZ -0.20321 -0.22116 0.25550 -0.08942 0.00648 26 11 H 1S -0.00222 0.01530 -0.00468 0.00092 -0.01438 27 12 H 1S 0.00927 -0.00169 -0.00780 -0.00203 0.00229 28 13 O 1S 0.00519 0.00626 -0.00635 0.00266 0.00189 29 1PX 0.04548 0.04729 -0.05966 0.02093 -0.01292 30 1PY 0.01158 0.01702 -0.01623 0.00321 -0.01392 31 1PZ 0.01932 0.02315 -0.03188 0.01322 -0.02047 32 14 Cl 1S 0.00373 -0.00683 -0.00391 0.00045 -0.00133 33 1PX 0.05731 -0.10141 -0.04541 0.00188 -0.01464 34 1PY 0.02091 -0.03763 -0.01322 0.00325 -0.00033 35 1PZ -0.00137 -0.00184 0.00525 0.01074 0.01939 36 1D 0 -0.00065 0.00023 -0.00015 -0.00027 -0.00112 37 1D+1 0.00012 0.00004 -0.00051 -0.00037 -0.00165 38 1D-1 0.00031 -0.00029 -0.00015 0.00049 -0.00010 39 1D+2 0.00172 -0.00101 -0.00083 0.00006 0.00115 40 1D-2 0.00098 -0.00020 0.00016 -0.00027 0.00100 11 12 13 14 15 11 5 H 1S 0.85282 12 6 C 1S 0.02189 1.13484 13 1PX -0.00807 0.08318 0.88095 14 1PY 0.04969 -0.06832 -0.06452 1.05472 15 1PZ 0.09393 0.02726 0.00018 -0.01023 1.04978 16 7 H 1S 0.00178 0.59564 0.38926 -0.62533 0.21642 17 8 C 1S -0.01479 -0.00265 0.00247 0.00095 -0.00828 18 1PX -0.00404 0.00908 -0.00310 -0.00571 0.01087 19 1PY -0.01006 -0.00619 -0.00365 0.00758 -0.00824 20 1PZ -0.01971 0.00398 0.00197 -0.00026 0.00013 21 9 H 1S 0.02159 -0.00158 0.00020 0.00108 -0.00003 22 10 C 1S 0.00148 -0.01993 -0.00594 -0.00707 -0.01028 23 1PX 0.00185 0.01513 0.00126 0.01012 0.01301 24 1PY -0.01561 -0.00577 -0.00591 -0.01858 -0.00992 25 1PZ 0.01178 -0.00322 -0.00235 0.01751 0.00023 26 11 H 1S 0.00230 0.00650 0.00684 -0.00270 0.00537 27 12 H 1S 0.06067 0.00032 0.00646 0.00692 0.01324 28 13 O 1S -0.00025 -0.00704 -0.00452 0.00680 -0.00260 29 1PX 0.00314 0.01785 0.00402 -0.01722 0.00241 30 1PY 0.00693 -0.01200 -0.00523 0.01040 -0.00015 31 1PZ 0.00807 -0.00600 -0.00254 0.00252 -0.00212 32 14 Cl 1S -0.00104 0.05417 -0.09656 -0.01236 -0.00652 33 1PX -0.00632 0.44601 -0.82882 -0.12787 -0.07053 34 1PY -0.01099 0.09716 -0.16018 0.06308 0.02090 35 1PZ -0.02326 0.01785 -0.05869 0.02506 0.18468 36 1D 0 -0.00053 -0.03313 0.00204 0.00122 0.00128 37 1D+1 0.00169 0.00647 -0.00098 -0.00295 0.02973 38 1D-1 0.00009 -0.00006 -0.00133 0.00208 0.00703 39 1D+2 0.00063 0.05180 -0.00203 -0.01484 -0.00111 40 1D-2 0.00182 0.01666 -0.00912 0.03313 -0.00279 16 17 18 19 20 16 7 H 1S 0.80625 17 8 C 1S 0.00871 1.13601 18 1PX -0.02110 0.05558 0.70560 19 1PY -0.00228 0.09282 0.02771 0.84431 20 1PZ -0.00025 -0.07149 -0.14018 0.02053 0.90051 21 9 H 1S 0.00582 0.59832 0.36603 0.13374 -0.65016 22 10 C 1S 0.00421 0.22825 -0.08570 0.30681 0.25351 23 1PX -0.01371 0.06964 0.12725 0.08616 0.11520 24 1PY -0.00313 -0.38848 0.11336 -0.36814 -0.36790 25 1PZ -0.00336 -0.28291 0.11833 -0.35309 -0.17812 26 11 H 1S 0.00226 -0.01028 0.07130 0.00153 0.02958 27 12 H 1S 0.02004 0.01292 -0.00631 -0.01689 0.01254 28 13 O 1S 0.00666 0.15630 -0.11040 -0.35817 0.09772 29 1PX -0.03158 0.13986 0.67229 -0.35419 0.32533 30 1PY 0.00714 0.51109 -0.35004 -0.52939 0.21694 31 1PZ 0.01307 -0.10092 0.32874 0.22413 0.35998 32 14 Cl 1S -0.00742 0.00027 -0.00059 0.00023 -0.00008 33 1PX -0.05858 0.00165 -0.00191 0.00336 0.00002 34 1PY 0.03692 0.00076 0.00017 -0.00071 0.00029 35 1PZ -0.01664 0.00167 -0.00224 0.00204 -0.00026 36 1D 0 -0.01575 -0.00031 0.00043 -0.00005 -0.00004 37 1D+1 0.00963 -0.00026 0.00034 -0.00021 0.00021 38 1D-1 -0.00068 -0.00002 0.00009 -0.00003 0.00001 39 1D+2 0.03068 0.00054 -0.00048 -0.00008 0.00013 40 1D-2 -0.01287 -0.00008 0.00026 0.00017 0.00008 21 22 23 24 25 21 9 H 1S 0.90455 22 10 C 1S -0.05335 1.10968 23 1PX -0.02837 0.01908 1.12895 24 1PY 0.08694 -0.01784 0.06494 1.07736 25 1PZ 0.07995 0.02652 -0.04571 -0.01767 1.13167 26 11 H 1S 0.00395 0.50519 0.72164 0.38708 0.15536 27 12 H 1S 0.06149 0.50012 -0.34672 -0.25415 0.71972 28 13 O 1S 0.05017 0.02323 0.01760 -0.02152 -0.03993 29 1PX -0.08911 0.03169 -0.04027 -0.03977 -0.05483 30 1PY -0.02393 -0.08180 0.00221 0.12218 0.07215 31 1PZ 0.15883 -0.10208 -0.05337 0.11266 0.07531 32 14 Cl 1S 0.00007 0.00058 -0.00022 -0.00044 0.00044 33 1PX 0.00023 0.00752 -0.00181 -0.00175 0.00453 34 1PY 0.00000 0.00179 -0.00126 0.00134 -0.00124 35 1PZ -0.00024 0.00268 -0.00360 0.00346 -0.00123 36 1D 0 -0.00010 -0.00041 0.00058 -0.00010 0.00034 37 1D+1 -0.00006 -0.00001 0.00005 -0.00042 0.00047 38 1D-1 -0.00001 -0.00011 0.00014 -0.00016 0.00014 39 1D+2 0.00019 0.00033 -0.00048 -0.00038 -0.00008 40 1D-2 -0.00005 0.00034 -0.00040 0.00012 0.00004 26 27 28 29 30 26 11 H 1S 0.82940 27 12 H 1S 0.03713 0.81247 28 13 O 1S 0.01441 -0.00763 1.85227 29 1PX -0.06164 -0.01039 -0.08903 1.47266 30 1PY 0.05324 -0.02708 -0.28060 -0.09549 1.37485 31 1PZ -0.03808 0.00632 0.08086 -0.16520 0.16818 32 14 Cl 1S 0.00026 0.00034 0.00015 -0.00090 0.00050 33 1PX 0.00393 -0.00034 0.00204 -0.00861 0.00600 34 1PY 0.00293 -0.00100 -0.00042 -0.00086 -0.00019 35 1PZ -0.00112 -0.00160 0.00049 0.00016 0.00018 36 1D 0 -0.00004 -0.00047 -0.00023 0.00030 -0.00005 37 1D+1 0.00015 0.00088 -0.00008 0.00005 -0.00006 38 1D-1 0.00006 0.00008 -0.00001 -0.00003 0.00000 39 1D+2 0.00029 0.00082 0.00022 -0.00033 0.00003 40 1D-2 -0.00012 0.00034 -0.00026 0.00065 0.00002 31 32 33 34 35 31 1PZ 1.76067 32 14 Cl 1S 0.00008 1.98892 33 1PX -0.00058 -0.09474 1.18508 34 1PY -0.00021 -0.01783 -0.15152 1.96201 35 1PZ 0.00028 -0.00453 -0.03519 -0.01603 1.95988 36 1D 0 0.00001 0.00010 -0.01736 -0.00332 -0.00025 37 1D+1 0.00021 0.00000 0.00235 0.00161 0.00380 38 1D-1 -0.00012 -0.00005 0.00098 0.00020 0.00058 39 1D+2 -0.00012 -0.00021 0.02950 0.00524 0.00097 40 1D-2 -0.00006 -0.00014 0.01154 0.00227 0.00161 36 37 38 39 40 36 1D 0 0.00109 37 1D+1 -0.00011 0.00089 38 1D-1 0.00005 0.00021 0.00007 39 1D+2 -0.00152 0.00028 -0.00001 0.00259 40 1D-2 -0.00071 -0.00010 -0.00001 0.00040 0.00170 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11306 2 1PX 0.00000 1.00960 3 1PY 0.00000 0.00000 1.03093 4 1PZ 0.00000 0.00000 0.00000 1.01794 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83824 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 6 7 8 9 10 6 3 C 1S 1.07716 7 1PX 0.00000 0.96627 8 1PY 0.00000 0.00000 1.05909 9 1PZ 0.00000 0.00000 0.00000 1.11691 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84828 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 0.85282 12 6 C 1S 0.00000 1.13484 13 1PX 0.00000 0.00000 0.88095 14 1PY 0.00000 0.00000 0.00000 1.05472 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04978 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 0.80625 17 8 C 1S 0.00000 1.13601 18 1PX 0.00000 0.00000 0.70560 19 1PY 0.00000 0.00000 0.00000 0.84431 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.90051 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 0.90455 22 10 C 1S 0.00000 1.10968 23 1PX 0.00000 0.00000 1.12895 24 1PY 0.00000 0.00000 0.00000 1.07736 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.13167 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 0.82940 27 12 H 1S 0.00000 0.81247 28 13 O 1S 0.00000 0.00000 1.85227 29 1PX 0.00000 0.00000 0.00000 1.47266 30 1PY 0.00000 0.00000 0.00000 0.00000 1.37485 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 1.76067 32 14 Cl 1S 0.00000 1.98892 33 1PX 0.00000 0.00000 1.18508 34 1PY 0.00000 0.00000 0.00000 1.96201 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.95988 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 0.00109 37 1D+1 0.00000 0.00089 38 1D-1 0.00000 0.00000 0.00007 39 1D+2 0.00000 0.00000 0.00000 0.00259 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00170 Gross orbital populations: 1 1 1 C 1S 1.11306 2 1PX 1.00960 3 1PY 1.03093 4 1PZ 1.01794 5 2 H 1S 0.83824 6 3 C 1S 1.07716 7 1PX 0.96627 8 1PY 1.05909 9 1PZ 1.11691 10 4 H 1S 0.84828 11 5 H 1S 0.85282 12 6 C 1S 1.13484 13 1PX 0.88095 14 1PY 1.05472 15 1PZ 1.04978 16 7 H 1S 0.80625 17 8 C 1S 1.13601 18 1PX 0.70560 19 1PY 0.84431 20 1PZ 0.90051 21 9 H 1S 0.90455 22 10 C 1S 1.10968 23 1PX 1.12895 24 1PY 1.07736 25 1PZ 1.13167 26 11 H 1S 0.82940 27 12 H 1S 0.81247 28 13 O 1S 1.85227 29 1PX 1.47266 30 1PY 1.37485 31 1PZ 1.76067 32 14 Cl 1S 1.98892 33 1PX 1.18508 34 1PY 1.96201 35 1PZ 1.95988 36 1D 0 0.00109 37 1D+1 0.00089 38 1D-1 0.00007 39 1D+2 0.00259 40 1D-2 0.00170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171526 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838241 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.219432 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848278 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852823 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120287 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 0.806248 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.586423 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.904548 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.447649 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.829401 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.812471 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 6.460451 0.000000 14 Cl 0.000000 7.102224 Mulliken charges: 1 1 C -0.171526 2 H 0.161759 3 C -0.219432 4 H 0.151722 5 H 0.147177 6 C -0.120287 7 H 0.193752 8 C 0.413577 9 H 0.095452 10 C -0.447649 11 H 0.170599 12 H 0.187529 13 O -0.460451 14 Cl -0.102224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009766 3 C 0.079468 6 C 0.073465 8 C 0.509029 10 C -0.089521 13 O -0.460451 14 Cl -0.102224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6382 Y= 3.5387 Z= -0.5199 Tot= 4.4444 N-N= 1.804132417098D+02 E-N=-3.128109606193D+02 KE=-2.199435280598D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179908 -0.943229 2 O -1.073917 -1.036553 3 O -1.005131 -0.814508 4 O -0.939446 -0.733487 5 O -0.867558 -0.772952 6 O -0.787947 -0.735765 7 O -0.715268 -0.691563 8 O -0.639479 -0.556330 9 O -0.601336 -0.501564 10 O -0.591798 -0.508712 11 O -0.558485 -0.446948 12 O -0.547865 -0.430259 13 O -0.514982 -0.420512 14 O -0.508200 -0.444401 15 O -0.476828 -0.436039 16 O -0.458339 -0.405090 17 O -0.454930 -0.349039 18 O -0.398900 -0.236742 19 O -0.381065 -0.245514 20 O -0.361745 -0.287970 21 V 0.004700 -0.192353 22 V 0.019405 -0.249971 23 V 0.037519 -0.152042 24 V 0.106221 -0.186765 25 V 0.122407 -0.183928 26 V 0.138540 -0.186103 27 V 0.154886 -0.110934 28 V 0.163418 -0.174471 29 V 0.178584 -0.227098 30 V 0.181917 -0.202167 31 V 0.185147 -0.171968 32 V 0.191555 -0.253949 33 V 0.204462 -0.233171 34 V 0.208840 -0.234829 35 V 0.216290 -0.222920 36 V 3.250482 3.211908 37 V 3.250827 3.210630 38 V 3.251514 3.213539 39 V 3.265811 3.212411 40 V 3.265932 3.212576 Total kinetic energy from orbitals=-2.199435280598D+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 -0.000055584 0.000027271 0.000025142 2 1 0.000047705 0.000159874 -0.000015561 3 6 0.000038323 -0.000099349 -0.000080144 4 1 -0.000047217 0.000092474 0.000028904 5 1 -0.000024195 -0.000007096 -0.000118626 6 6 0.000087736 -0.000100404 -0.000124003 7 1 -0.000035763 -0.000162028 0.000001986 8 6 -0.000457201 0.000449259 0.000104581 9 1 -0.000361622 0.000063771 -0.000412251 10 6 0.000033850 0.000041689 0.000163701 11 1 -0.000054487 0.000011303 0.000033640 12 1 0.000026503 0.000014908 0.000047122 13 8 0.000716296 -0.000533027 0.000198041 14 17 0.000085657 0.000041355 0.000147468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716296 RMS 0.000205182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874094 RMS 0.000169411 Search for a local minimum. Step number 1 out of a maximum of 69 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 --- 0.00352 0.00571 0.00571 0.00763 0.01725 Eigenvalues --- 0.02986 0.02986 0.03777 0.04118 0.05341 Eigenvalues --- 0.05365 0.09233 0.09932 0.12748 0.13197 Eigenvalues --- 0.16000 0.16000 0.16000 0.21852 0.21949 Eigenvalues --- 0.22000 0.22000 0.22000 0.29303 0.30878 Eigenvalues --- 0.32145 0.32259 0.32350 0.32396 0.32406 Eigenvalues --- 0.32732 0.33473 0.34160 0.34643 0.58998 Eigenvalues --- 0.99856 RFO step: Lambda=-2.99315536D-05 EMin= 3.51792631D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01269678 RMS(Int)= 0.00013082 Iteration 2 RMS(Cart)= 0.00014718 RMS(Int)= 0.00001267 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07062 -0.00017 0.00000 -0.00048 -0.00048 2.07013 R2 2.83508 -0.00013 0.00000 -0.00039 -0.00039 2.83468 R3 2.51742 -0.00026 0.00000 -0.00044 -0.00044 2.51699 R4 2.10579 -0.00010 0.00000 -0.00033 -0.00033 2.10547 R5 2.10372 -0.00012 0.00000 -0.00037 -0.00037 2.10335 R6 2.89375 -0.00005 0.00000 -0.00018 -0.00018 2.89357 R7 2.06258 -0.00016 0.00000 -0.00047 -0.00047 2.06211 R8 3.27125 -0.00009 0.00000 -0.00027 -0.00027 3.27098 R9 2.08229 -0.00054 0.00000 -0.00161 -0.00161 2.08068 R10 2.86247 -0.00007 0.00000 -0.00023 -0.00023 2.86224 R11 2.28696 -0.00087 0.00000 -0.00088 -0.00088 2.28609 R12 2.09525 -0.00006 0.00000 -0.00019 -0.00019 2.09506 R13 2.10107 -0.00005 0.00000 -0.00016 -0.00016 2.10092 A1 1.98178 -0.00002 0.00000 -0.00009 -0.00010 1.98168 A2 2.11242 -0.00004 0.00000 -0.00022 -0.00022 2.11220 A3 2.18898 0.00007 0.00000 0.00030 0.00030 2.18928 A4 1.88974 -0.00003 0.00000 0.00088 0.00088 1.89062 A5 1.89574 -0.00012 0.00000 -0.00135 -0.00135 1.89439 A6 2.01749 0.00024 0.00000 0.00117 0.00117 2.01866 A7 1.83646 0.00003 0.00000 -0.00017 -0.00017 1.83629 A8 1.89228 -0.00004 0.00000 0.00061 0.00061 1.89289 A9 1.92326 -0.00010 0.00000 -0.00120 -0.00120 1.92206 A10 2.21959 0.00001 0.00000 0.00003 0.00003 2.21962 A11 2.09189 -0.00002 0.00000 -0.00010 -0.00011 2.09178 A12 1.97170 0.00001 0.00000 0.00007 0.00006 1.97176 A13 2.02164 0.00003 0.00000 0.00030 0.00024 2.02188 A14 2.13181 -0.00014 0.00000 -0.00075 -0.00080 2.13101 A15 2.12973 0.00011 0.00000 0.00051 0.00045 2.13018 A16 1.94366 0.00014 0.00000 0.00069 0.00069 1.94435 A17 1.92262 -0.00015 0.00000 -0.00125 -0.00125 1.92138 A18 1.92368 0.00008 0.00000 0.00110 0.00110 1.92479 A19 1.91120 0.00001 0.00000 -0.00006 -0.00006 1.91114 A20 1.92417 -0.00012 0.00000 -0.00052 -0.00052 1.92365 A21 1.83555 0.00002 0.00000 -0.00003 -0.00003 1.83553 D1 0.80605 0.00003 0.00000 0.00653 0.00653 0.81258 D2 -1.17956 0.00007 0.00000 0.00697 0.00697 -1.17259 D3 2.93207 0.00013 0.00000 0.00880 0.00880 2.94087 D4 -2.33773 -0.00004 0.00000 0.00230 0.00230 -2.33543 D5 1.95984 0.00000 0.00000 0.00274 0.00274 1.96259 D6 -0.21171 0.00006 0.00000 0.00457 0.00457 -0.20714 D7 3.13221 -0.00001 0.00000 -0.00119 -0.00119 3.13102 D8 -0.00868 0.00018 0.00000 0.00496 0.00496 -0.00372 D9 -0.00705 0.00007 0.00000 0.00334 0.00334 -0.00371 D10 3.13526 0.00025 0.00000 0.00949 0.00949 -3.13844 D11 1.31180 -0.00011 0.00000 -0.01484 -0.01484 1.29696 D12 -2.84730 -0.00010 0.00000 -0.01531 -0.01531 -2.86261 D13 -0.82951 -0.00011 0.00000 -0.01543 -0.01543 -0.84494 D14 -2.84673 -0.00001 0.00000 -0.01242 -0.01242 -2.85914 D15 -0.72264 0.00001 0.00000 -0.01289 -0.01289 -0.73553 D16 1.29515 0.00000 0.00000 -0.01301 -0.01301 1.28214 D17 -0.84539 -0.00005 0.00000 -0.01293 -0.01293 -0.85832 D18 1.27869 -0.00003 0.00000 -0.01340 -0.01340 1.26530 D19 -2.98670 -0.00004 0.00000 -0.01352 -0.01352 -3.00022 D20 1.12009 -0.00012 0.00000 -0.00938 -0.00938 1.11071 D21 -1.01061 -0.00003 0.00000 -0.00823 -0.00823 -1.01884 D22 -3.02206 0.00000 0.00000 -0.00786 -0.00787 -3.02993 D23 -2.01837 -0.00023 0.00000 -0.02868 -0.02868 -2.04704 D24 2.13412 -0.00014 0.00000 -0.02752 -0.02752 2.10660 D25 0.12266 -0.00011 0.00000 -0.02716 -0.02716 0.09551 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.053104 0.001800 NO RMS Displacement 0.012674 0.001200 NO Predicted change in Energy=-1.503780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025449 -1.248014 0.146745 2 1 0 -0.352518 -2.240068 0.416961 3 6 0 1.522915 -1.161901 0.128507 4 1 0 1.917847 -2.044776 -0.424599 5 1 0 1.896858 -1.278749 1.170324 6 6 0 -0.809069 -0.245691 -0.123380 7 1 0 -0.544559 0.778224 -0.392448 8 6 0 1.944306 1.302501 0.412314 9 1 0 2.480818 1.249515 1.372340 10 6 0 2.106565 0.105694 -0.501705 11 1 0 3.181287 -0.042668 -0.729920 12 1 0 1.625335 0.304425 -1.484012 13 8 0 1.280460 2.264121 0.099137 14 17 0 -2.518943 -0.505873 -0.054467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095466 0.000000 3 C 1.500050 2.182407 0.000000 4 H 2.131298 2.429181 1.114166 0.000000 5 H 2.133267 2.559567 1.113045 1.769468 0.000000 6 C 1.331931 2.116116 2.518142 3.280779 3.172211 7 H 2.172851 3.130833 2.882694 3.746172 3.554421 8 C 3.202759 4.221992 2.516226 3.450419 2.690665 9 H 3.710602 4.595403 2.877434 3.794507 2.602679 10 C 2.565942 3.520460 1.531213 2.160112 2.180904 11 H 3.490088 4.316443 2.177103 2.387036 2.605490 12 H 2.762078 3.741664 2.181930 2.593582 3.102525 13 O 3.729935 4.801599 3.434716 4.387158 3.752241 14 Cl 2.658043 2.814796 4.098837 4.710661 4.647231 6 7 8 9 10 6 C 0.000000 7 H 1.091223 0.000000 8 C 3.203895 2.667763 0.000000 9 H 3.911033 3.534048 1.101046 0.000000 10 C 2.961001 2.737278 1.514631 2.227204 0.000000 11 H 4.041293 3.830101 2.155064 2.565130 1.108657 12 H 2.842582 2.474759 2.166552 3.127905 1.111757 13 O 3.273348 2.404213 1.209746 2.022703 2.387942 14 Cl 1.730928 2.379355 4.838254 5.487693 4.687149 11 12 13 14 11 H 0.000000 12 H 1.763552 0.000000 13 O 3.101895 2.542775 0.000000 14 Cl 5.758769 4.458164 4.704459 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 -0.467413 1.132936 -0.180242 2 1 0 -1.140479 1.942397 -0.483231 3 6 0 0.976714 1.536955 -0.142629 4 1 0 1.053661 2.512980 0.389181 5 1 0 1.313535 1.743943 -1.183099 6 6 0 -0.938063 -0.078968 0.109271 7 1 0 -0.362001 -0.955340 0.410753 8 6 0 2.178229 -0.664086 -0.350404 9 1 0 2.687864 -0.462908 -1.305445 10 6 0 1.926285 0.542028 0.530458 11 1 0 2.890435 1.035853 0.766408 12 1 0 1.515648 0.221437 1.512599 13 8 0 1.855011 -1.781194 -0.017109 14 17 0 -2.638427 -0.388353 0.013587 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7167703 1.1028798 0.8869847 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 180.3977816191 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000576 -0.000556 Ang= 0.09 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) = -0.525477303596E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9976 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 0.000113510 -0.000036739 0.000173875 2 1 0.000003340 -0.000027790 -0.000047668 3 6 0.000087341 -0.000086984 -0.000196301 4 1 -0.000051604 0.000050815 -0.000054529 5 1 0.000066715 -0.000057270 0.000041865 6 6 -0.000096189 0.000212471 0.000162223 7 1 -0.000073321 -0.000154730 -0.000198482 8 6 0.001516174 0.000876576 -0.000686921 9 1 -0.000646324 -0.000342590 0.000268086 10 6 -0.000615751 -0.000319938 0.000356054 11 1 0.000061957 0.000146356 0.000016186 12 1 -0.000038387 -0.000046041 0.000024523 13 8 -0.000343085 -0.000223434 0.000185408 14 17 0.000015626 0.000009297 -0.000044318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516174 RMS 0.000353778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000520279 RMS 0.000155254 Search for a local minimum. Step number 2 out of a maximum of 69 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= -1.04D-05 DEPred=-1.50D-05 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 5.0454D-01 2.0327D-01 Trust test= 6.92D-01 RLast= 6.78D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00120 0.00423 0.00742 0.01592 0.02323 Eigenvalues --- 0.02855 0.03662 0.04022 0.04718 0.05334 Eigenvalues --- 0.05367 0.09257 0.09942 0.12870 0.13250 Eigenvalues --- 0.15981 0.16000 0.16045 0.21444 0.21946 Eigenvalues --- 0.21991 0.22000 0.22173 0.29297 0.30901 Eigenvalues --- 0.32115 0.32292 0.32379 0.32392 0.32404 Eigenvalues --- 0.32749 0.33165 0.34159 0.34609 0.59261 Eigenvalues --- 0.99170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.42618020D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76767 0.23233 Iteration 1 RMS(Cart)= 0.04913462 RMS(Int)= 0.00191009 Iteration 2 RMS(Cart)= 0.00198528 RMS(Int)= 0.00004589 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00004586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07013 0.00001 0.00011 -0.00175 -0.00163 2.06850 R2 2.83468 0.00004 0.00009 -0.00135 -0.00126 2.83342 R3 2.51699 0.00016 0.00010 -0.00139 -0.00129 2.51570 R4 2.10547 -0.00003 0.00008 -0.00127 -0.00119 2.10428 R5 2.10335 0.00007 0.00009 -0.00119 -0.00110 2.10225 R6 2.89357 -0.00002 0.00004 -0.00071 -0.00067 2.89290 R7 2.06211 -0.00011 0.00011 -0.00196 -0.00185 2.06026 R8 3.27098 -0.00002 0.00006 -0.00103 -0.00096 3.27002 R9 2.08068 -0.00006 0.00038 -0.00607 -0.00570 2.07498 R10 2.86224 0.00005 0.00005 -0.00074 -0.00068 2.86156 R11 2.28609 -0.00004 0.00020 -0.00324 -0.00304 2.28305 R12 2.09506 0.00004 0.00004 -0.00060 -0.00056 2.09450 R13 2.10092 -0.00001 0.00004 -0.00060 -0.00057 2.10035 A1 1.98168 -0.00008 0.00002 -0.00065 -0.00064 1.98104 A2 2.11220 -0.00006 0.00005 -0.00101 -0.00098 2.11122 A3 2.18928 0.00014 -0.00007 0.00159 0.00151 2.19079 A4 1.89062 -0.00009 -0.00020 0.00286 0.00263 1.89325 A5 1.89439 -0.00002 0.00031 -0.00487 -0.00455 1.88984 A6 2.01866 0.00017 -0.00027 0.00494 0.00466 2.02332 A7 1.83629 0.00003 0.00004 -0.00069 -0.00064 1.83565 A8 1.89289 -0.00002 -0.00014 0.00224 0.00208 1.89498 A9 1.92206 -0.00010 0.00028 -0.00482 -0.00453 1.91753 A10 2.21962 0.00005 -0.00001 0.00032 0.00029 2.21991 A11 2.09178 0.00001 0.00003 -0.00038 -0.00038 2.09140 A12 1.97176 -0.00005 -0.00001 -0.00002 -0.00006 1.97170 A13 2.02188 -0.00001 -0.00006 0.00117 0.00091 2.02280 A14 2.13101 0.00002 0.00019 -0.00254 -0.00255 2.12845 A15 2.13018 0.00000 -0.00010 0.00186 0.00155 2.13173 A16 1.94435 0.00033 -0.00016 0.00376 0.00359 1.94794 A17 1.92138 -0.00005 0.00029 -0.00492 -0.00462 1.91675 A18 1.92479 -0.00007 -0.00026 0.00434 0.00408 1.92887 A19 1.91114 -0.00021 0.00001 -0.00173 -0.00172 1.90942 A20 1.92365 -0.00007 0.00012 -0.00162 -0.00152 1.92214 A21 1.83553 0.00005 0.00001 -0.00015 -0.00014 1.83538 D1 0.81258 0.00002 -0.00152 0.03001 0.02849 0.84107 D2 -1.17259 0.00004 -0.00162 0.03184 0.03022 -1.14237 D3 2.94087 0.00006 -0.00205 0.03856 0.03652 2.97740 D4 -2.33543 0.00010 -0.00053 0.01771 0.01717 -2.31826 D5 1.96259 0.00012 -0.00064 0.01954 0.01890 1.98149 D6 -0.20714 0.00013 -0.00106 0.02626 0.02521 -0.18193 D7 3.13102 0.00023 0.00028 0.00224 0.00252 3.13354 D8 -0.00372 -0.00002 -0.00115 0.01845 0.01730 0.01359 D9 -0.00371 0.00015 -0.00077 0.01540 0.01462 0.01091 D10 -3.13844 -0.00010 -0.00220 0.03161 0.02940 -3.10904 D11 1.29696 0.00006 0.00345 -0.05460 -0.05115 1.24581 D12 -2.86261 -0.00002 0.00356 -0.05764 -0.05409 -2.91670 D13 -0.84494 -0.00003 0.00358 -0.05817 -0.05460 -0.89954 D14 -2.85914 0.00006 0.00289 -0.04571 -0.04281 -2.90195 D15 -0.73553 -0.00002 0.00299 -0.04875 -0.04575 -0.78128 D16 1.28214 -0.00003 0.00302 -0.04928 -0.04626 1.23588 D17 -0.85832 0.00003 0.00300 -0.04785 -0.04484 -0.90316 D18 1.26530 -0.00005 0.00311 -0.05090 -0.04779 1.21751 D19 -3.00022 -0.00006 0.00314 -0.05143 -0.04830 -3.04851 D20 1.11071 -0.00051 0.00218 -0.10025 -0.09807 1.01264 D21 -1.01884 -0.00052 0.00191 -0.09535 -0.09344 -1.11227 D22 -3.02993 -0.00042 0.00183 -0.09326 -0.09143 -3.12136 D23 -2.04704 0.00026 0.00666 -0.06712 -0.06045 -2.10750 D24 2.10660 0.00025 0.00639 -0.06222 -0.05582 2.05077 D25 0.09551 0.00035 0.00631 -0.06012 -0.05382 0.04169 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.254859 0.001800 NO RMS Displacement 0.049191 0.001200 NO Predicted change in Energy=-5.252882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032274 -1.245245 0.147584 2 1 0 -0.346784 -2.229940 0.438863 3 6 0 1.529172 -1.168245 0.108660 4 1 0 1.912974 -2.045446 -0.459826 5 1 0 1.912502 -1.302078 1.144381 6 6 0 -0.801013 -0.241067 -0.116016 7 1 0 -0.536429 0.776019 -0.406116 8 6 0 1.919431 1.302732 0.401706 9 1 0 2.345952 1.217787 1.409939 10 6 0 2.118203 0.105237 -0.503561 11 1 0 3.200724 -0.035792 -0.695195 12 1 0 1.669522 0.301348 -1.501340 13 8 0 1.309399 2.283032 0.046074 14 17 0 -2.509174 -0.481601 0.020642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094602 0.000000 3 C 1.499382 2.180697 0.000000 4 H 2.132206 2.438890 1.113535 0.000000 5 H 2.128871 2.542254 1.112462 1.768071 0.000000 6 C 1.331249 2.114197 2.517915 3.277150 3.174509 7 H 2.171524 3.128218 2.883030 3.736726 3.566482 8 C 3.180900 4.197247 2.518711 3.457250 2.708625 9 H 3.607377 4.481142 2.837887 3.785786 2.570626 10 C 2.568831 3.523830 1.530859 2.160895 2.176824 11 H 3.494585 4.322636 2.173182 2.398417 2.578184 12 H 2.791323 3.773234 2.184376 2.579043 3.103200 13 O 3.753677 4.823292 3.458833 4.399540 3.797765 14 Cl 2.656732 2.812033 4.097251 4.715067 4.635428 6 7 8 9 10 6 C 0.000000 7 H 1.090242 0.000000 8 C 3.170515 2.638418 0.000000 9 H 3.789483 3.435307 1.098030 0.000000 10 C 2.965120 2.739802 1.514270 2.225111 0.000000 11 H 4.048639 3.835220 2.153265 2.594934 1.108361 12 H 2.883900 2.508196 2.164904 3.126173 1.111457 13 O 3.294114 2.425416 1.208138 2.017254 2.387268 14 Cl 1.730418 2.378121 4.789739 5.328257 4.693803 11 12 13 14 11 H 0.000000 12 H 1.762983 0.000000 13 O 3.082780 2.539931 0.000000 14 Cl 5.771837 4.515633 4.714377 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 -0.468160 1.140591 -0.159377 2 1 0 -1.143065 1.944984 -0.468581 3 6 0 0.974573 1.547913 -0.131857 4 1 0 1.057907 2.514818 0.414139 5 1 0 1.293451 1.773281 -1.173537 6 6 0 -0.935507 -0.071117 0.133156 7 1 0 -0.358669 -0.942870 0.442883 8 6 0 2.135423 -0.674099 -0.374747 9 1 0 2.510913 -0.480560 -1.388265 10 6 0 1.941324 0.544738 0.502621 11 1 0 2.921877 1.029412 0.681705 12 1 0 1.580439 0.238579 1.508287 13 8 0 1.872039 -1.789557 0.007327 14 17 0 -2.630887 -0.393491 0.006234 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6782569 1.1092815 0.8885973 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 180.4452944909 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000426 -0.002219 -0.000002 Ang= 0.26 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) = -0.525334563897E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9976 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 0.000603883 -0.000187839 0.000499334 2 1 -0.000150260 -0.000629157 -0.000001380 3 6 0.000131397 0.000286755 -0.000241223 4 1 -0.000026530 -0.000048723 -0.000395508 5 1 0.000347768 -0.000279950 0.000589929 6 6 -0.000571142 0.000992023 0.000781989 7 1 -0.000129395 0.000040717 -0.000625024 8 6 -0.000727876 -0.002376579 0.001002908 9 1 0.001354928 -0.000136404 0.001204082 10 6 -0.000036702 -0.000187606 -0.000368070 11 1 0.000480464 0.000288092 -0.000297662 12 1 -0.000227882 -0.000245344 -0.000018449 13 8 -0.000738632 0.002602331 -0.001542748 14 17 -0.000310021 -0.000118316 -0.000588178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602331 RMS 0.000780596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002938655 RMS 0.000604228 Search for a local minimum. Step number 3 out of a maximum of 69 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= 1.43D-05 DEPred=-5.25D-05 R=-2.72D-01 Trust test=-2.72D-01 RLast= 2.52D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00087 0.00443 0.00764 0.01890 0.02827 Eigenvalues --- 0.03532 0.03969 0.04351 0.04806 0.05331 Eigenvalues --- 0.05373 0.09290 0.09984 0.13063 0.13364 Eigenvalues --- 0.15988 0.15999 0.16188 0.21369 0.21968 Eigenvalues --- 0.21992 0.22000 0.22307 0.29297 0.30939 Eigenvalues --- 0.32137 0.32296 0.32382 0.32404 0.32495 Eigenvalues --- 0.32767 0.34045 0.34591 0.35875 0.60426 Eigenvalues --- 1.05231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.10818360D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45035 0.77613 -0.22648 Iteration 1 RMS(Cart)= 0.01856222 RMS(Int)= 0.00016079 Iteration 2 RMS(Cart)= 0.00019568 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06850 0.00062 0.00079 -0.00028 0.00050 2.06900 R2 2.83342 0.00055 0.00061 -0.00006 0.00054 2.83396 R3 2.51570 0.00141 0.00061 0.00025 0.00086 2.51655 R4 2.10428 0.00023 0.00058 -0.00049 0.00009 2.10437 R5 2.10225 0.00070 0.00052 0.00026 0.00078 2.10303 R6 2.89290 0.00000 0.00033 -0.00043 -0.00011 2.89280 R7 2.06026 0.00017 0.00091 -0.00107 -0.00016 2.06010 R8 3.27002 0.00028 0.00047 -0.00028 0.00019 3.27020 R9 2.07498 0.00164 0.00277 -0.00166 0.00110 2.07608 R10 2.86156 0.00048 0.00032 0.00025 0.00058 2.86213 R11 2.28305 0.00294 0.00147 -0.00073 0.00074 2.28379 R12 2.09450 0.00048 0.00026 0.00028 0.00055 2.09505 R13 2.10035 0.00007 0.00028 -0.00029 -0.00001 2.10034 A1 1.98104 -0.00025 0.00033 -0.00100 -0.00068 1.98036 A2 2.11122 -0.00011 0.00049 -0.00078 -0.00031 2.11092 A3 2.19079 0.00037 -0.00076 0.00187 0.00110 2.19189 A4 1.89325 -0.00025 -0.00125 -0.00048 -0.00172 1.89153 A5 1.88984 0.00025 0.00220 -0.00082 0.00138 1.89122 A6 2.02332 0.00002 -0.00230 0.00323 0.00094 2.02426 A7 1.83565 0.00003 0.00031 -0.00026 0.00005 1.83570 A8 1.89498 -0.00007 -0.00101 0.00002 -0.00098 1.89399 A9 1.91753 0.00000 0.00222 -0.00199 0.00023 1.91776 A10 2.21991 0.00013 -0.00015 0.00073 0.00054 2.22045 A11 2.09140 0.00011 0.00019 0.00002 0.00017 2.09157 A12 1.97170 -0.00021 0.00005 -0.00056 -0.00054 1.97116 A13 2.02280 -0.00013 -0.00045 0.00010 -0.00030 2.02250 A14 2.12845 0.00052 0.00122 -0.00037 0.00089 2.12935 A15 2.13173 -0.00037 -0.00075 0.00031 -0.00040 2.13133 A16 1.94794 0.00025 -0.00182 0.00333 0.00152 1.94946 A17 1.91675 0.00028 0.00226 -0.00219 0.00007 1.91682 A18 1.92887 -0.00038 -0.00199 0.00179 -0.00021 1.92866 A19 1.90942 -0.00041 0.00093 -0.00311 -0.00218 1.90724 A20 1.92214 0.00024 0.00072 0.00024 0.00096 1.92310 A21 1.83538 0.00000 0.00007 -0.00038 -0.00031 1.83507 D1 0.84107 0.00004 -0.01418 0.02510 0.01092 0.85199 D2 -1.14237 -0.00001 -0.01503 0.02606 0.01103 -1.13134 D3 2.97740 -0.00023 -0.01808 0.02702 0.00893 2.98633 D4 -2.31826 0.00051 -0.00892 0.03049 0.02158 -2.29668 D5 1.98149 0.00047 -0.00977 0.03146 0.02169 2.00318 D6 -0.18193 0.00024 -0.01282 0.03241 0.01959 -0.16234 D7 3.13354 0.00074 -0.00165 0.01702 0.01536 -3.13429 D8 0.01359 -0.00061 -0.00839 0.00521 -0.00318 0.01041 D9 0.01091 0.00024 -0.00728 0.01124 0.00396 0.01487 D10 -3.10904 -0.00112 -0.01401 -0.00057 -0.01458 -3.12362 D11 1.24581 0.00050 0.02475 -0.01441 0.01034 1.25615 D12 -2.91670 0.00033 0.02626 -0.01763 0.00864 -2.90806 D13 -0.89954 0.00028 0.02652 -0.01834 0.00818 -0.89136 D14 -2.90195 0.00013 0.02072 -0.01275 0.00796 -2.89399 D15 -0.78128 -0.00003 0.02223 -0.01597 0.00626 -0.77502 D16 1.23588 -0.00008 0.02248 -0.01668 0.00580 1.24168 D17 -0.90316 0.00014 0.02172 -0.01411 0.00760 -0.89556 D18 1.21751 -0.00003 0.02323 -0.01733 0.00590 1.22341 D19 -3.04851 -0.00008 0.02348 -0.01804 0.00544 -3.04307 D20 1.01264 0.00056 0.05178 -0.06071 -0.00893 1.00371 D21 -1.11227 0.00033 0.04949 -0.05802 -0.00853 -1.12080 D22 -3.12136 0.00043 0.04847 -0.05593 -0.00745 -3.12881 D23 -2.10750 -0.00049 0.02673 -0.06257 -0.03584 -2.14334 D24 2.05077 -0.00072 0.02445 -0.05988 -0.03543 2.01534 D25 0.04169 -0.00063 0.02343 -0.05779 -0.03435 0.00734 Item Value Threshold Converged? Maximum Force 0.002939 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.074705 0.001800 NO RMS Displacement 0.018596 0.001200 NO Predicted change in Energy=-6.661982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029864 -1.245499 0.156934 2 1 0 -0.345087 -2.229307 0.457386 3 6 0 1.526690 -1.165352 0.111185 4 1 0 1.907767 -2.040543 -0.462303 5 1 0 1.916765 -1.301857 1.144479 6 6 0 -0.808431 -0.248984 -0.121726 7 1 0 -0.549414 0.762669 -0.434633 8 6 0 1.928984 1.304430 0.410878 9 1 0 2.361145 1.210173 1.416514 10 6 0 2.111571 0.109604 -0.501804 11 1 0 3.191799 -0.032904 -0.706512 12 1 0 1.652204 0.310898 -1.493664 13 8 0 1.348932 2.302803 0.054038 14 17 0 -2.516038 -0.499390 0.005024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094868 0.000000 3 C 1.499668 2.180690 0.000000 4 H 2.131213 2.440658 1.113583 0.000000 5 H 2.130450 2.539338 1.112874 1.768470 0.000000 6 C 1.331703 2.114648 2.519279 3.271606 3.184103 7 H 2.172155 3.128796 2.885375 3.727802 3.583002 8 C 3.189558 4.202482 2.520214 3.457129 2.707592 9 H 3.612719 4.480362 2.836074 3.781886 2.565496 10 C 2.569775 3.525013 1.530801 2.160146 2.177251 11 H 3.494819 4.323009 2.173396 2.395619 2.581108 12 H 2.789056 3.774706 2.184171 2.580367 3.103348 13 O 3.786948 4.855142 3.473178 4.409486 3.808552 14 Cl 2.657325 2.812520 4.098589 4.707823 4.646725 6 7 8 9 10 6 C 0.000000 7 H 1.090158 0.000000 8 C 3.192209 2.674107 0.000000 9 H 3.813336 3.478270 1.098614 0.000000 10 C 2.966388 2.740775 1.514574 2.225642 0.000000 11 H 4.048518 3.834518 2.152145 2.596626 1.108650 12 H 2.872352 2.484505 2.165870 3.127368 1.111451 13 O 3.346151 2.492895 1.208529 2.018603 2.387614 14 Cl 1.730518 2.377752 4.814219 5.357409 4.694946 11 12 13 14 11 H 0.000000 12 H 1.762997 0.000000 13 O 3.070851 2.540677 0.000000 14 Cl 5.770901 4.502985 4.774168 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 -0.481461 1.132963 -0.169858 2 1 0 -1.158215 1.932090 -0.489450 3 6 0 0.958193 1.550840 -0.127686 4 1 0 1.027985 2.514445 0.426085 5 1 0 1.285294 1.786538 -1.164962 6 6 0 -0.946109 -0.077879 0.132459 7 1 0 -0.369712 -0.941187 0.465491 8 6 0 2.151917 -0.654662 -0.377205 9 1 0 2.532565 -0.444423 -1.386095 10 6 0 1.927882 0.552451 0.509712 11 1 0 2.900306 1.046746 0.707621 12 1 0 1.556817 0.231921 1.507156 13 8 0 1.931460 -1.780644 0.002409 14 17 0 -2.640544 -0.406074 0.006491 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6856211 1.0955720 0.8807843 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 180.2062906935 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000983 0.000586 -0.004243 Ang= -0.50 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) = -0.526071249051E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9976 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 0.000435885 0.000139481 -0.000020532 2 1 -0.000125586 -0.000391126 0.000327480 3 6 0.000043197 0.000301838 0.000000277 4 1 -0.000027320 -0.000158730 -0.000337688 5 1 0.000198873 -0.000213335 0.000349519 6 6 -0.000085066 0.000464772 -0.000163305 7 1 0.000109403 0.000053197 0.000089585 8 6 0.000909877 -0.000963600 -0.000190468 9 1 0.000344154 -0.000456011 0.001211047 10 6 -0.000792273 -0.000376152 0.000170035 11 1 0.000398665 0.000342400 -0.000268085 12 1 -0.000146802 -0.000149202 0.000019713 13 8 -0.001076784 0.001448444 -0.000945694 14 17 -0.000186225 -0.000041976 -0.000241883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448444 RMS 0.000493326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001992620 RMS 0.000419471 Search for a local minimum. Step number 4 out of a maximum of 69 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= -7.37D-05 DEPred=-6.66D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 2.5227D-01 2.4322D-01 Trust test= 1.11D+00 RLast= 8.11D-02 DXMaxT set to 2.43D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00049 0.00446 0.00755 0.01870 0.03062 Eigenvalues --- 0.03559 0.03988 0.04492 0.04769 0.05359 Eigenvalues --- 0.05564 0.09339 0.09991 0.13121 0.13312 Eigenvalues --- 0.16000 0.16097 0.16137 0.21817 0.21987 Eigenvalues --- 0.22000 0.22193 0.27456 0.29624 0.31056 Eigenvalues --- 0.32164 0.32317 0.32403 0.32421 0.32752 Eigenvalues --- 0.33309 0.34079 0.34594 0.37765 0.59890 Eigenvalues --- 1.05544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.61450085D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26751 -0.16348 0.11992 -0.22395 Iteration 1 RMS(Cart)= 0.04154063 RMS(Int)= 0.00152814 Iteration 2 RMS(Cart)= 0.00173333 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06900 0.00048 -0.00014 0.00081 0.00066 2.06967 R2 2.83396 -0.00016 -0.00007 -0.00125 -0.00132 2.83264 R3 2.51655 0.00052 0.00000 0.00052 0.00052 2.51707 R4 2.10437 0.00029 -0.00017 0.00032 0.00015 2.10451 R5 2.10303 0.00042 0.00001 0.00114 0.00115 2.10418 R6 2.89280 -0.00027 -0.00014 -0.00162 -0.00176 2.89104 R7 2.06010 0.00005 -0.00034 -0.00112 -0.00146 2.05864 R8 3.27020 0.00017 -0.00011 0.00008 -0.00003 3.27017 R9 2.07608 0.00128 -0.00066 0.00123 0.00057 2.07665 R10 2.86213 0.00005 0.00003 -0.00004 -0.00001 2.86212 R11 2.28379 0.00199 -0.00031 0.00066 0.00034 2.28413 R12 2.09505 0.00039 0.00005 0.00132 0.00137 2.09641 R13 2.10034 0.00002 -0.00010 -0.00034 -0.00044 2.09990 A1 1.98036 0.00026 -0.00027 0.00065 0.00038 1.98073 A2 2.11092 0.00034 -0.00023 0.00120 0.00096 2.11187 A3 2.19189 -0.00060 0.00052 -0.00182 -0.00131 2.19058 A4 1.89153 0.00024 0.00001 -0.00010 -0.00009 1.89144 A5 1.89122 0.00041 -0.00041 0.00103 0.00062 1.89184 A6 2.02426 -0.00109 0.00100 -0.00304 -0.00205 2.02221 A7 1.83570 -0.00012 -0.00009 0.00112 0.00103 1.83673 A8 1.89399 0.00026 0.00009 0.00070 0.00078 1.89478 A9 1.91776 0.00038 -0.00068 0.00067 -0.00001 1.91775 A10 2.22045 -0.00020 0.00018 -0.00088 -0.00072 2.21973 A11 2.09157 0.00019 -0.00002 0.00089 0.00085 2.09242 A12 1.97116 0.00000 -0.00014 0.00001 -0.00014 1.97102 A13 2.02250 -0.00004 0.00007 -0.00026 -0.00022 2.02227 A14 2.12935 0.00050 -0.00021 0.00189 0.00165 2.13100 A15 2.13133 -0.00046 0.00016 -0.00163 -0.00150 2.12982 A16 1.94946 -0.00002 0.00093 0.00278 0.00371 1.95317 A17 1.91682 0.00039 -0.00074 0.00195 0.00121 1.91803 A18 1.92866 -0.00022 0.00062 -0.00030 0.00032 1.92898 A19 1.90724 -0.00020 -0.00077 -0.00246 -0.00324 1.90401 A20 1.92310 0.00010 -0.00002 -0.00125 -0.00128 1.92182 A21 1.83507 -0.00005 -0.00010 -0.00097 -0.00108 1.83399 D1 0.85199 0.00016 0.00735 0.03434 0.04168 0.89367 D2 -1.13134 -0.00003 0.00766 0.03256 0.04021 -1.09113 D3 2.98633 -0.00008 0.00816 0.03305 0.04121 3.02754 D4 -2.29668 0.00028 0.00807 0.03886 0.04694 -2.24975 D5 2.00318 0.00008 0.00838 0.03708 0.04547 2.04864 D6 -0.16234 0.00004 0.00889 0.03757 0.04646 -0.11588 D7 -3.13429 -0.00002 0.00411 0.00811 0.01222 -3.12207 D8 0.01041 -0.00029 0.00206 0.00070 0.00276 0.01316 D9 0.01487 -0.00015 0.00333 0.00328 0.00660 0.02148 D10 -3.12362 -0.00042 0.00128 -0.00414 -0.00286 -3.12648 D11 1.25615 0.00008 -0.00588 -0.03035 -0.03623 1.21993 D12 -2.90806 0.00008 -0.00674 -0.03028 -0.03702 -2.94508 D13 -0.89136 0.00012 -0.00695 -0.03049 -0.03744 -0.92880 D14 -2.89399 -0.00017 -0.00510 -0.03207 -0.03717 -2.93116 D15 -0.77502 -0.00017 -0.00597 -0.03200 -0.03796 -0.81298 D16 1.24168 -0.00013 -0.00617 -0.03220 -0.03838 1.20330 D17 -0.89556 0.00004 -0.00553 -0.02999 -0.03552 -0.93108 D18 1.22341 0.00004 -0.00639 -0.02992 -0.03631 1.18710 D19 -3.04307 0.00008 -0.00660 -0.03013 -0.03673 -3.07980 D20 1.00371 0.00001 -0.01469 -0.07353 -0.08823 0.91548 D21 -1.12080 -0.00033 -0.01384 -0.07613 -0.08997 -1.21077 D22 -3.12881 -0.00021 -0.01327 -0.07286 -0.08613 3.06824 D23 -2.14334 0.00023 -0.02230 -0.07445 -0.09675 -2.24008 D24 2.01534 -0.00011 -0.02145 -0.07704 -0.09849 1.91686 D25 0.00734 0.00000 -0.02087 -0.07378 -0.09465 -0.08731 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.200742 0.001800 NO RMS Displacement 0.041540 0.001200 NO Predicted change in Energy=-3.540515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036716 -1.243372 0.172454 2 1 0 -0.337648 -2.218715 0.501189 3 6 0 1.532166 -1.171087 0.099570 4 1 0 1.896746 -2.037303 -0.497917 5 1 0 1.941837 -1.328325 1.122945 6 6 0 -0.801060 -0.250004 -0.119976 7 1 0 -0.541682 0.748469 -0.470023 8 6 0 1.908228 1.303622 0.412496 9 1 0 2.254917 1.178434 1.447749 10 6 0 2.109847 0.112136 -0.500537 11 1 0 3.194468 -0.016832 -0.694637 12 1 0 1.659858 0.313422 -1.496430 13 8 0 1.410391 2.333501 0.021995 14 17 0 -2.508032 -0.487207 0.036918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095220 0.000000 3 C 1.498969 2.180602 0.000000 4 H 2.130595 2.454310 1.113660 0.000000 5 H 2.130760 2.524961 1.113485 1.769711 0.000000 6 C 1.331978 2.115755 2.518043 3.258134 3.198611 7 H 2.171348 3.128747 2.882703 3.702328 3.608114 8 C 3.169757 4.178359 2.522604 3.462768 2.726355 9 H 3.523058 4.376984 2.803606 3.775562 2.547029 10 C 2.566747 3.525131 1.529871 2.159978 2.176889 11 H 3.496805 4.330604 2.174010 2.409374 2.567625 12 H 2.800602 3.793709 2.183413 2.564966 3.104186 13 O 3.834533 4.899789 3.507561 4.428406 3.860504 14 Cl 2.658176 2.815002 4.098149 4.700098 4.657067 6 7 8 9 10 6 C 0.000000 7 H 1.089384 0.000000 8 C 3.168204 2.662535 0.000000 9 H 3.719837 3.418140 1.098915 0.000000 10 C 2.957930 2.726986 1.514569 2.225726 0.000000 11 H 4.043371 3.820334 2.150292 2.627020 1.109374 12 H 2.875446 2.467702 2.164759 3.125785 1.111220 13 O 3.403699 2.562225 1.208711 2.019945 2.386785 14 Cl 1.730501 2.377061 4.780322 5.239321 4.687524 11 12 13 14 11 H 0.000000 12 H 1.762659 0.000000 13 O 3.036537 2.539403 0.000000 14 Cl 5.768443 4.512590 4.828111 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 -0.490795 1.134940 -0.170738 2 1 0 -1.170573 1.924434 -0.508539 3 6 0 0.943836 1.565676 -0.114085 4 1 0 1.002972 2.513763 0.467184 5 1 0 1.271362 1.833052 -1.144175 6 6 0 -0.948210 -0.075542 0.144966 7 1 0 -0.369022 -0.924751 0.505718 8 6 0 2.120367 -0.647725 -0.397216 9 1 0 2.399101 -0.431726 -1.438017 10 6 0 1.919530 0.558119 0.496944 11 1 0 2.900535 1.043926 0.676752 12 1 0 1.568480 0.235332 1.500628 13 8 0 1.996262 -1.777856 0.013132 14 17 0 -2.637724 -0.422588 0.004480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6551368 1.0934530 0.8781906 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 180.1225568451 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000851 -0.001192 -0.003617 Ang= -0.45 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) = -0.526566845610E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9976 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 -0.000182994 0.000051210 -0.000142774 2 1 -0.000151079 -0.000125846 0.000476075 3 6 0.000345577 0.000195879 0.000293221 4 1 0.000009548 -0.000233851 -0.000254874 5 1 0.000142709 -0.000181092 0.000026692 6 6 -0.000245617 -0.000119099 -0.000537069 7 1 0.000014373 0.000256388 0.000339566 8 6 0.001661104 -0.000589638 -0.000379081 9 1 -0.000080850 -0.000411260 0.001141324 10 6 -0.000735815 -0.000219731 0.000311249 11 1 0.000219157 0.000376763 -0.000234891 12 1 -0.000025673 -0.000090754 -0.000206311 13 8 -0.000976388 0.001125336 -0.000687739 14 17 0.000005948 -0.000034305 -0.000145386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661104 RMS 0.000480837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001583177 RMS 0.000321511 Search for a local minimum. Step number 5 out of a maximum of 69 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 2 3 4 5 DE= -4.96D-05 DEPred=-3.54D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 4.0905D-01 8.2362D-01 Trust test= 1.40D+00 RLast= 2.75D-01 DXMaxT set to 4.09D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00020 0.00452 0.00754 0.01857 0.03093 Eigenvalues --- 0.03810 0.04184 0.04497 0.05246 0.05516 Eigenvalues --- 0.06006 0.09542 0.09991 0.13123 0.13382 Eigenvalues --- 0.16045 0.16079 0.16133 0.21797 0.21989 Eigenvalues --- 0.22024 0.22209 0.27638 0.29926 0.31053 Eigenvalues --- 0.32243 0.32341 0.32410 0.32529 0.32733 Eigenvalues --- 0.34084 0.34507 0.35540 0.37363 0.59649 Eigenvalues --- 1.03712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.19953942D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82350 0.03825 -0.30565 -0.91917 0.36308 Iteration 1 RMS(Cart)= 0.08870033 RMS(Int)= 0.00831921 Iteration 2 RMS(Cart)= 0.00975311 RMS(Int)= 0.00011421 Iteration 3 RMS(Cart)= 0.00011498 RMS(Int)= 0.00002278 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06967 0.00031 0.00025 0.00085 0.00109 2.07076 R2 2.83264 0.00056 -0.00118 0.00140 0.00022 2.83286 R3 2.51707 0.00029 0.00061 0.00021 0.00082 2.51789 R4 2.10451 0.00032 -0.00035 0.00106 0.00071 2.10522 R5 2.10418 0.00010 0.00114 0.00035 0.00149 2.10567 R6 2.89104 0.00020 -0.00185 0.00001 -0.00184 2.88920 R7 2.05864 0.00013 -0.00220 -0.00071 -0.00291 2.05572 R8 3.27017 -0.00001 -0.00030 -0.00048 -0.00078 3.26939 R9 2.07665 0.00110 -0.00116 0.00262 0.00146 2.07811 R10 2.86212 0.00006 0.00019 -0.00007 0.00012 2.86224 R11 2.28413 0.00158 -0.00045 0.00114 0.00069 2.28482 R12 2.09641 0.00021 0.00135 0.00126 0.00261 2.09902 R13 2.09990 0.00018 -0.00063 0.00039 -0.00024 2.09966 A1 1.98073 0.00004 -0.00060 0.00050 -0.00012 1.98062 A2 2.11187 -0.00009 0.00006 -0.00069 -0.00065 2.11122 A3 2.19058 0.00005 0.00060 0.00019 0.00076 2.19134 A4 1.89144 -0.00009 -0.00041 -0.00215 -0.00256 1.88888 A5 1.89184 0.00021 -0.00034 0.00219 0.00185 1.89369 A6 2.02221 -0.00021 0.00129 -0.00040 0.00088 2.02309 A7 1.83673 -0.00006 0.00060 -0.00034 0.00026 1.83699 A8 1.89478 0.00010 0.00074 0.00018 0.00092 1.89570 A9 1.91775 0.00006 -0.00189 0.00047 -0.00143 1.91632 A10 2.21973 0.00004 0.00002 0.00009 0.00006 2.21979 A11 2.09242 0.00000 0.00067 0.00018 0.00080 2.09322 A12 1.97102 -0.00004 -0.00064 -0.00020 -0.00089 1.97013 A13 2.02227 0.00006 -0.00002 0.00046 0.00039 2.02267 A14 2.13100 0.00030 0.00100 0.00176 0.00272 2.13372 A15 2.12982 -0.00035 -0.00088 -0.00222 -0.00315 2.12668 A16 1.95317 0.00017 0.00611 0.00394 0.01002 1.96319 A17 1.91803 0.00031 -0.00106 0.00253 0.00151 1.91954 A18 1.92898 -0.00017 0.00196 0.00089 0.00281 1.93179 A19 1.90401 -0.00035 -0.00548 -0.00496 -0.01044 1.89357 A20 1.92182 0.00011 -0.00087 0.00042 -0.00054 1.92129 A21 1.83399 -0.00009 -0.00123 -0.00335 -0.00461 1.82939 D1 0.89367 0.00011 0.05721 0.04509 0.10230 0.99597 D2 -1.09113 0.00011 0.05689 0.04547 0.10236 -0.98877 D3 3.02754 0.00002 0.05875 0.04337 0.10211 3.12965 D4 -2.24975 0.00014 0.06596 0.04221 0.10817 -2.14158 D5 2.04864 0.00014 0.06565 0.04258 0.10823 2.15687 D6 -0.11588 0.00005 0.06750 0.04048 0.10798 -0.00789 D7 -3.12207 -0.00032 0.02514 -0.01398 0.01116 -3.11091 D8 0.01316 -0.00019 0.00735 -0.00004 0.00731 0.02047 D9 0.02148 -0.00035 0.01577 -0.01090 0.00488 0.02635 D10 -3.12648 -0.00023 -0.00201 0.00304 0.00103 -3.12545 D11 1.21993 0.00025 -0.04398 -0.01545 -0.05941 1.16051 D12 -2.94508 0.00014 -0.04756 -0.01735 -0.06491 -3.00999 D13 -0.92880 0.00011 -0.04854 -0.01942 -0.06799 -0.99678 D14 -2.93116 0.00006 -0.04304 -0.01841 -0.06144 -2.99260 D15 -0.81298 -0.00006 -0.04663 -0.02031 -0.06694 -0.87992 D16 1.20330 -0.00009 -0.04761 -0.02239 -0.07001 1.13329 D17 -0.93108 0.00008 -0.04294 -0.01846 -0.06139 -0.99246 D18 1.18710 -0.00004 -0.04653 -0.02036 -0.06688 1.12022 D19 -3.07980 -0.00007 -0.04750 -0.02244 -0.06996 3.13343 D20 0.91548 -0.00023 -0.13148 -0.08029 -0.21179 0.70368 D21 -1.21077 -0.00049 -0.13041 -0.08265 -0.21303 -1.42381 D22 3.06824 -0.00024 -0.12534 -0.07607 -0.20142 2.86682 D23 -2.24008 0.00030 -0.13376 -0.08046 -0.21424 -2.45432 D24 1.91686 0.00004 -0.13269 -0.08283 -0.21548 1.70137 D25 -0.08731 0.00029 -0.12761 -0.07625 -0.20387 -0.29119 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.428883 0.001800 NO RMS Displacement 0.091942 0.001200 NO Predicted change in Energy=-6.547198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046965 -1.237996 0.204259 2 1 0 -0.317331 -2.189030 0.608734 3 6 0 1.539262 -1.175949 0.076007 4 1 0 1.869259 -2.023810 -0.566884 5 1 0 1.988644 -1.374275 1.076171 6 6 0 -0.800444 -0.265454 -0.129475 7 1 0 -0.553795 0.701975 -0.561498 8 6 0 1.886599 1.306912 0.418745 9 1 0 2.027962 1.115729 1.492419 10 6 0 2.107116 0.122065 -0.498655 11 1 0 3.197990 0.012894 -0.677131 12 1 0 1.674642 0.329837 -1.500815 13 8 0 1.590694 2.398479 -0.008795 14 17 0 -2.500813 -0.484637 0.102714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095799 0.000000 3 C 1.499083 2.181071 0.000000 4 H 2.129066 2.488082 1.114035 0.000000 5 H 2.132820 2.489948 1.114274 1.770812 0.000000 6 C 1.332411 2.116245 2.519018 3.226524 3.234514 7 H 2.170434 3.127821 2.883383 3.647070 3.668347 8 C 3.147509 4.137029 2.530357 3.473538 2.762496 9 H 3.335225 4.147617 2.738035 3.758006 2.524861 10 C 2.566725 3.527806 1.528899 2.160094 2.175579 11 H 3.502932 4.342741 2.175303 2.434305 2.541815 12 H 2.831027 3.842244 2.184510 2.539637 3.105391 13 O 3.956316 5.006709 3.575803 4.466060 3.945781 14 Cl 2.658765 2.815778 4.098882 4.681340 4.679134 6 7 8 9 10 6 C 0.000000 7 H 1.087841 0.000000 8 C 3.161183 2.698582 0.000000 9 H 3.540916 3.324941 1.099686 0.000000 10 C 2.956413 2.724095 1.514633 2.226658 0.000000 11 H 4.045354 3.816293 2.143636 2.700400 1.110756 12 H 2.891539 2.446780 2.164327 3.114789 1.111094 13 O 3.581710 2.789702 1.209077 2.022447 2.385103 14 Cl 1.730088 2.374891 4.749621 5.000225 4.686443 11 12 13 14 11 H 0.000000 12 H 1.760539 0.000000 13 O 2.953149 2.551950 0.000000 14 Cl 5.773392 4.546328 5.006517 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 -0.524088 1.124684 -0.180356 2 1 0 -1.206312 1.882065 -0.582502 3 6 0 0.898930 1.588159 -0.093990 4 1 0 0.927974 2.509264 0.531946 5 1 0 1.227323 1.912479 -1.108180 6 6 0 -0.971485 -0.075809 0.185664 7 1 0 -0.393140 -0.889004 0.618828 8 6 0 2.081252 -0.624355 -0.425053 9 1 0 2.121765 -0.415244 -1.503914 10 6 0 1.896795 0.579444 0.475477 11 1 0 2.885194 1.064610 0.621966 12 1 0 1.587583 0.252190 1.491264 13 8 0 2.194329 -1.742801 0.020100 14 17 0 -2.646673 -0.466276 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6437543 1.0681344 0.8625201 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 179.6843493628 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.000370 -0.002216 -0.011479 Ang= -1.34 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) = -0.527351453218E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9976 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 -0.000275184 0.000231699 -0.000160959 2 1 -0.000063932 0.000157970 0.000529203 3 6 0.000252083 0.000160443 0.000320607 4 1 0.000068025 -0.000286285 -0.000146304 5 1 -0.000113320 -0.000029684 -0.000406561 6 6 0.000088300 -0.000642173 -0.000493335 7 1 0.000194949 0.000415517 0.000465558 8 6 0.001209388 -0.000675554 -0.000472987 9 1 -0.000344053 -0.000085948 0.000696103 10 6 -0.000628189 0.000011431 0.000654596 11 1 0.000018565 0.000158620 -0.000377666 12 1 0.000083130 0.000008217 -0.000153159 13 8 -0.000480658 0.000674802 -0.000276374 14 17 -0.000009103 -0.000099058 -0.000178721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209388 RMS 0.000396830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000824580 RMS 0.000234144 Search for a local minimum. Step number 6 out of a maximum of 69 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 5 6 DE= -7.85D-05 DEPred=-6.55D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 6.8793D-01 1.8256D+00 Trust test= 1.20D+00 RLast= 6.09D-01 DXMaxT set to 6.88D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00014 0.00445 0.00745 0.01851 0.03116 Eigenvalues --- 0.03801 0.04126 0.04480 0.05231 0.05513 Eigenvalues --- 0.05902 0.09603 0.09997 0.13210 0.13335 Eigenvalues --- 0.16050 0.16117 0.16327 0.21785 0.21991 Eigenvalues --- 0.22031 0.22338 0.27564 0.29955 0.31093 Eigenvalues --- 0.32231 0.32397 0.32415 0.32687 0.32997 Eigenvalues --- 0.34086 0.34645 0.35425 0.37098 0.60392 Eigenvalues --- 1.02754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.94402212D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86424 -0.84693 -0.04478 -0.04422 0.07169 Iteration 1 RMS(Cart)= 0.08996815 RMS(Int)= 0.01436579 Iteration 2 RMS(Cart)= 0.01662794 RMS(Int)= 0.00035732 Iteration 3 RMS(Cart)= 0.00036551 RMS(Int)= 0.00002431 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07076 0.00008 0.00106 -0.00029 0.00077 2.07153 R2 2.83286 0.00008 0.00024 -0.00145 -0.00121 2.83164 R3 2.51789 -0.00036 0.00079 -0.00133 -0.00054 2.51735 R4 2.10522 0.00032 0.00070 0.00082 0.00151 2.10673 R5 2.10567 -0.00041 0.00137 -0.00217 -0.00080 2.10487 R6 2.88920 0.00000 -0.00157 -0.00135 -0.00291 2.88629 R7 2.05572 0.00023 -0.00241 -0.00002 -0.00242 2.05330 R8 3.26939 0.00000 -0.00061 -0.00012 -0.00073 3.26866 R9 2.07811 0.00065 0.00165 0.00016 0.00181 2.07991 R10 2.86224 -0.00016 0.00014 -0.00100 -0.00086 2.86138 R11 2.28482 0.00082 0.00080 -0.00009 0.00072 2.28554 R12 2.09902 0.00006 0.00231 0.00036 0.00266 2.10169 R13 2.09966 0.00011 -0.00017 -0.00013 -0.00030 2.09936 A1 1.98062 0.00022 -0.00003 0.00144 0.00140 1.98201 A2 2.11122 0.00006 -0.00047 0.00059 0.00010 2.11132 A3 2.19134 -0.00028 0.00050 -0.00204 -0.00155 2.18979 A4 1.88888 0.00001 -0.00236 -0.00001 -0.00237 1.88651 A5 1.89369 0.00022 0.00190 0.00062 0.00251 1.89620 A6 2.02309 -0.00039 0.00037 -0.00145 -0.00108 2.02201 A7 1.83699 -0.00010 0.00029 -0.00049 -0.00020 1.83679 A8 1.89570 0.00020 0.00068 0.00208 0.00277 1.89846 A9 1.91632 0.00009 -0.00091 -0.00066 -0.00158 1.91475 A10 2.21979 -0.00010 0.00001 -0.00130 -0.00129 2.21850 A11 2.09322 0.00001 0.00073 0.00034 0.00106 2.09429 A12 1.97013 0.00009 -0.00075 0.00097 0.00021 1.97034 A13 2.02267 0.00019 0.00028 0.00203 0.00230 2.02497 A14 2.13372 -0.00009 0.00254 -0.00222 0.00030 2.13402 A15 2.12668 -0.00010 -0.00284 0.00026 -0.00259 2.12408 A16 1.96319 0.00006 0.00843 0.00315 0.01154 1.97473 A17 1.91954 0.00016 0.00166 0.00017 0.00188 1.92142 A18 1.93179 -0.00002 0.00215 0.00127 0.00337 1.93517 A19 1.89357 -0.00008 -0.00890 0.00013 -0.00879 1.88477 A20 1.92129 0.00002 -0.00041 -0.00096 -0.00148 1.91980 A21 1.82939 -0.00016 -0.00398 -0.00431 -0.00833 1.82106 D1 0.99597 0.00007 0.08679 0.03036 0.11714 1.11311 D2 -0.98877 0.00007 0.08669 0.03063 0.11732 -0.87145 D3 3.12965 0.00006 0.08610 0.03207 0.11817 -3.03537 D4 -2.14158 0.00007 0.09247 0.03240 0.12488 -2.01670 D5 2.15687 0.00007 0.09237 0.03268 0.12505 2.28192 D6 -0.00789 0.00006 0.09178 0.03412 0.12590 0.11801 D7 -3.11091 -0.00050 0.00925 -0.01134 -0.00209 -3.11300 D8 0.02047 -0.00029 0.00521 -0.00927 -0.00406 0.01641 D9 0.02635 -0.00049 0.00317 -0.01353 -0.01036 0.01600 D10 -3.12545 -0.00029 -0.00087 -0.01146 -0.01232 -3.13777 D11 1.16051 0.00011 -0.04859 -0.00396 -0.05254 1.10798 D12 -3.00999 0.00017 -0.05310 -0.00155 -0.05463 -3.06462 D13 -0.99678 0.00005 -0.05571 -0.00595 -0.06169 -1.05847 D14 -2.99260 0.00000 -0.05089 -0.00336 -0.05424 -3.04684 D15 -0.87992 0.00006 -0.05540 -0.00095 -0.05633 -0.93625 D16 1.13329 -0.00006 -0.05802 -0.00535 -0.06339 1.06990 D17 -0.99246 0.00004 -0.05066 -0.00315 -0.05380 -1.04627 D18 1.12022 0.00010 -0.05517 -0.00074 -0.05589 1.06432 D19 3.13343 -0.00002 -0.05779 -0.00514 -0.06296 3.07047 D20 0.70368 -0.00021 -0.17729 -0.06209 -0.23941 0.46427 D21 -1.42381 -0.00039 -0.17874 -0.06445 -0.24314 -1.66694 D22 2.86682 -0.00017 -0.16881 -0.05889 -0.22772 2.63910 D23 -2.45432 0.00024 -0.18151 -0.05734 -0.23888 -2.69320 D24 1.70137 0.00005 -0.18296 -0.05970 -0.24261 1.45877 D25 -0.29119 0.00027 -0.17303 -0.05414 -0.22719 -0.51838 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.462036 0.001800 NO RMS Displacement 0.100772 0.001200 NO Predicted change in Energy=-4.767443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058586 -1.229567 0.242258 2 1 0 -0.288608 -2.144739 0.735800 3 6 0 1.544149 -1.177645 0.053233 4 1 0 1.834931 -2.006555 -0.633215 5 1 0 2.035197 -1.415718 1.024239 6 6 0 -0.803111 -0.290311 -0.144820 7 1 0 -0.573157 0.637677 -0.661123 8 6 0 1.874191 1.311079 0.428510 9 1 0 1.783463 1.072848 1.499223 10 6 0 2.100062 0.134206 -0.497065 11 1 0 3.194158 0.041217 -0.673750 12 1 0 1.676958 0.353469 -1.500598 13 8 0 1.814996 2.445007 0.011991 14 17 0 -2.495065 -0.494229 0.151113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096206 0.000000 3 C 1.498441 2.181781 0.000000 4 H 2.127338 2.530358 1.114835 0.000000 5 H 2.133808 2.452496 1.113848 1.770974 0.000000 6 C 1.332123 2.116390 2.517184 3.184853 3.269439 7 H 2.168363 3.126372 2.879008 3.576540 3.722954 8 C 3.128258 4.088374 2.538407 3.483605 2.795754 9 H 3.139471 3.902455 2.685680 3.746020 2.545966 10 C 2.564001 3.524101 1.527357 2.161410 2.172749 11 H 3.505107 4.346826 2.176386 2.458152 2.519725 12 H 2.857040 3.886640 2.185484 2.519330 3.103733 13 O 4.079276 5.100472 3.632996 4.498121 3.997290 14 Cl 2.658978 2.816824 4.097791 4.653082 4.704760 6 7 8 9 10 6 C 0.000000 7 H 1.086558 0.000000 8 C 3.171924 2.762297 0.000000 9 H 3.354317 3.226473 1.100642 0.000000 10 C 2.955115 2.725161 1.514179 2.228553 0.000000 11 H 4.045718 3.814262 2.137719 2.788573 1.112165 12 H 2.898850 2.418370 2.162724 3.086710 1.110933 13 O 3.789595 3.069658 1.209456 2.023777 2.383317 14 Cl 1.729702 2.373746 4.735662 4.751730 4.682976 11 12 13 14 11 H 0.000000 12 H 1.755868 0.000000 13 O 2.854914 2.584862 0.000000 14 Cl 5.773592 4.566456 5.218725 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 -0.557867 1.101573 -0.210433 2 1 0 -1.231100 1.811961 -0.704167 3 6 0 0.849563 1.599768 -0.082894 4 1 0 0.840239 2.498342 0.576906 5 1 0 1.187651 1.970272 -1.077420 6 6 0 -1.004179 -0.074522 0.227926 7 1 0 -0.434608 -0.838814 0.749517 8 6 0 2.052444 -0.608388 -0.430212 9 1 0 1.845871 -0.452558 -1.500005 10 6 0 1.863618 0.597828 0.465402 11 1 0 2.853517 1.088054 0.594584 12 1 0 1.582956 0.270564 1.489267 13 8 0 2.424836 -1.672701 0.007219 14 17 0 -2.662629 -0.509633 -0.000304 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6986229 1.0323863 0.8434158 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 179.2464661857 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.001857 -0.001604 -0.012683 Ang= 1.48 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) = -0.527964134924E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9976 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 -0.000422689 -0.000397070 0.000061255 2 1 -0.000027780 0.000280632 0.000345265 3 6 0.000333707 -0.000072559 0.000342041 4 1 0.000108608 -0.000125310 0.000009282 5 1 -0.000023320 -0.000003571 -0.000315968 6 6 -0.000297526 -0.000473067 -0.000556078 7 1 0.000218656 0.000543400 0.000302640 8 6 0.000596017 -0.000727296 -0.000116732 9 1 -0.000315371 0.000139379 0.000207311 10 6 0.000228454 0.000571955 0.000424149 11 1 -0.000095519 -0.000181621 -0.000475449 12 1 -0.000002828 0.000112352 -0.000089370 13 8 -0.000255078 0.000374744 -0.000085623 14 17 -0.000045330 -0.000041967 -0.000052723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727296 RMS 0.000311821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000585442 RMS 0.000192164 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -6.13D-05 DEPred=-4.77D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 1.1570D+00 2.0229D+00 Trust test= 1.29D+00 RLast= 6.74D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00015 0.00398 0.00724 0.01833 0.02782 Eigenvalues --- 0.03806 0.04080 0.04496 0.05205 0.05444 Eigenvalues --- 0.05526 0.09734 0.10003 0.13230 0.13497 Eigenvalues --- 0.16039 0.16117 0.16286 0.21859 0.22028 Eigenvalues --- 0.22072 0.22396 0.27427 0.29959 0.31084 Eigenvalues --- 0.32191 0.32346 0.32414 0.32585 0.32840 Eigenvalues --- 0.34010 0.34561 0.35256 0.37627 0.60642 Eigenvalues --- 1.02263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.41395779D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69851 -1.11526 -0.24244 0.79671 -0.13752 Iteration 1 RMS(Cart)= 0.02626488 RMS(Int)= 0.00030176 Iteration 2 RMS(Cart)= 0.00044736 RMS(Int)= 0.00001924 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07153 -0.00007 -0.00029 0.00009 -0.00020 2.07133 R2 2.83164 0.00059 0.00001 0.00164 0.00165 2.83329 R3 2.51735 0.00019 -0.00095 0.00142 0.00047 2.51782 R4 2.10673 0.00012 0.00068 0.00002 0.00070 2.10744 R5 2.10487 -0.00028 -0.00184 0.00033 -0.00151 2.10336 R6 2.88629 0.00035 -0.00013 0.00085 0.00073 2.88702 R7 2.05330 0.00037 0.00046 0.00089 0.00135 2.05465 R8 3.26866 0.00004 -0.00014 0.00052 0.00038 3.26905 R9 2.07991 0.00020 0.00043 0.00059 0.00102 2.08093 R10 2.86138 -0.00017 -0.00056 -0.00054 -0.00111 2.86028 R11 2.28554 0.00039 0.00009 0.00064 0.00073 2.28627 R12 2.10169 0.00000 -0.00005 0.00060 0.00055 2.10223 R13 2.09936 0.00010 0.00017 0.00001 0.00018 2.09954 A1 1.98201 0.00021 0.00068 0.00170 0.00239 1.98440 A2 2.11132 0.00002 -0.00033 0.00109 0.00076 2.11209 A3 2.18979 -0.00023 -0.00039 -0.00279 -0.00317 2.18662 A4 1.88651 -0.00004 -0.00076 -0.00030 -0.00107 1.88545 A5 1.89620 0.00018 0.00076 0.00299 0.00375 1.89995 A6 2.02201 -0.00010 0.00035 -0.00224 -0.00189 2.02012 A7 1.83679 -0.00008 -0.00092 -0.00061 -0.00153 1.83526 A8 1.89846 0.00008 0.00090 -0.00033 0.00057 1.89903 A9 1.91475 -0.00004 -0.00047 0.00061 0.00013 1.91488 A10 2.21850 -0.00011 -0.00038 -0.00147 -0.00187 2.21663 A11 2.09429 0.00005 -0.00013 0.00102 0.00088 2.09516 A12 1.97034 0.00007 0.00054 0.00052 0.00104 1.97139 A13 2.02497 0.00024 0.00155 0.00128 0.00281 2.02777 A14 2.13402 -0.00021 -0.00189 -0.00045 -0.00236 2.13166 A15 2.12408 -0.00002 0.00044 -0.00077 -0.00036 2.12372 A16 1.97473 -0.00021 0.00165 -0.00118 0.00047 1.97520 A17 1.92142 -0.00002 -0.00011 0.00116 0.00100 1.92242 A18 1.93517 0.00012 0.00095 -0.00142 -0.00046 1.93471 A19 1.88477 0.00031 0.00004 0.00625 0.00631 1.89109 A20 1.91980 -0.00002 0.00016 -0.00295 -0.00271 1.91709 A21 1.82106 -0.00017 -0.00323 -0.00166 -0.00485 1.81621 D1 1.11311 0.00006 0.01322 0.01619 0.02940 1.14252 D2 -0.87145 0.00008 0.01430 0.01555 0.02985 -0.84160 D3 -3.03537 0.00006 0.01405 0.01397 0.02801 -3.00735 D4 -2.01670 0.00002 0.01418 0.01688 0.03105 -1.98565 D5 2.28192 0.00005 0.01526 0.01624 0.03150 2.31342 D6 0.11801 0.00003 0.01501 0.01465 0.02966 0.14767 D7 -3.11300 -0.00046 -0.01205 -0.00795 -0.02000 -3.13300 D8 0.01641 -0.00012 -0.00814 -0.00167 -0.00981 0.00660 D9 0.01600 -0.00042 -0.01308 -0.00868 -0.02176 -0.00576 D10 -3.13777 -0.00008 -0.00916 -0.00241 -0.01157 3.13384 D11 1.10798 0.00003 0.01336 0.00749 0.02085 1.12883 D12 -3.06462 0.00027 0.01449 0.01554 0.03002 -3.03460 D13 -1.05847 0.00012 0.01104 0.01338 0.02444 -1.03403 D14 -3.04684 -0.00003 0.01331 0.00526 0.01857 -3.02827 D15 -0.93625 0.00021 0.01443 0.01331 0.02774 -0.90851 D16 1.06990 0.00006 0.01099 0.01114 0.02215 1.09205 D17 -1.04627 -0.00011 0.01246 0.00467 0.01713 -1.02914 D18 1.06432 0.00013 0.01358 0.01273 0.02630 1.09062 D19 3.07047 -0.00002 0.01014 0.01056 0.02071 3.09118 D20 0.46427 -0.00015 -0.02203 -0.02330 -0.04531 0.41896 D21 -1.66694 -0.00020 -0.02292 -0.02843 -0.05139 -1.71833 D22 2.63910 -0.00016 -0.01937 -0.02831 -0.04765 2.59144 D23 -2.69320 0.00017 -0.01873 -0.01883 -0.03753 -2.73074 D24 1.45877 0.00012 -0.01961 -0.02396 -0.04362 1.41515 D25 -0.51838 0.00016 -0.01606 -0.02384 -0.03988 -0.55826 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.096528 0.001800 NO RMS Displacement 0.026277 0.001200 NO Predicted change in Energy=-2.065296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057694 -1.228528 0.251961 2 1 0 -0.285312 -2.130125 0.772447 3 6 0 1.543240 -1.173788 0.056767 4 1 0 1.831676 -2.002500 -0.631511 5 1 0 2.042073 -1.411180 1.023043 6 6 0 -0.807580 -0.303998 -0.162482 7 1 0 -0.577181 0.617664 -0.691275 8 6 0 1.891801 1.311394 0.440239 9 1 0 1.779666 1.065671 1.507780 10 6 0 2.091763 0.140046 -0.497271 11 1 0 3.179578 0.042301 -0.708597 12 1 0 1.643859 0.369150 -1.487868 13 8 0 1.866077 2.451465 0.036139 14 17 0 -2.500602 -0.510833 0.126422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096101 0.000000 3 C 1.499314 2.184120 0.000000 4 H 2.127574 2.543428 1.115207 0.000000 5 H 2.136748 2.448755 1.113049 1.769598 0.000000 6 C 1.332373 2.116978 2.516140 3.173417 3.279001 7 H 2.168221 3.126981 2.874900 3.559694 3.730360 8 C 3.138567 4.085859 2.538637 3.483412 2.788307 9 H 3.131392 3.875302 2.678902 3.740715 2.537444 10 C 2.563548 3.523684 1.527743 2.162445 2.172586 11 H 3.504831 4.349528 2.177673 2.450305 2.530831 12 H 2.845259 3.882924 2.185562 2.528507 3.103679 13 O 4.105992 5.114840 3.639658 4.503859 3.990612 14 Cl 2.660024 2.819037 4.098417 4.644155 4.717039 6 7 8 9 10 6 C 0.000000 7 H 1.087275 0.000000 8 C 3.203034 2.803116 0.000000 9 H 3.370403 3.254425 1.101181 0.000000 10 C 2.952194 2.718275 1.513594 2.230340 0.000000 11 H 4.039257 3.800603 2.142146 2.814137 1.112455 12 H 2.866938 2.372623 2.160299 3.078553 1.111030 13 O 3.844538 3.140297 1.209843 2.023270 2.382880 14 Cl 1.729904 2.375223 4.765732 4.765943 4.680006 11 12 13 14 11 H 0.000000 12 H 1.752862 0.000000 13 O 2.843235 2.589982 0.000000 14 Cl 5.767813 4.533968 5.277428 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 -0.567120 1.091047 -0.226916 2 1 0 -1.232834 1.785292 -0.752544 3 6 0 0.837059 1.596134 -0.081617 4 1 0 0.814365 2.493301 0.580397 5 1 0 1.188248 1.971775 -1.068754 6 6 0 -1.017183 -0.075038 0.234503 7 1 0 -0.448356 -0.829347 0.772666 8 6 0 2.073101 -0.593872 -0.429109 9 1 0 1.851530 -0.439768 -1.496703 10 6 0 1.847311 0.596254 0.478407 11 1 0 2.826101 1.096163 0.650503 12 1 0 1.540927 0.247903 1.487945 13 8 0 2.482112 -1.649582 -0.002602 14 17 0 -2.672699 -0.518577 -0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7336969 1.0178764 0.8365886 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 179.0759425167 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000658 0.000825 -0.003434 Ang= -0.41 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) = -0.528317666709E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9976 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 -0.000127381 -0.000053569 -0.000011424 2 1 0.000061490 0.000190259 -0.000016867 3 6 0.000017230 -0.000026439 0.000088467 4 1 -0.000006445 0.000008883 0.000055147 5 1 -0.000069826 -0.000014848 -0.000046177 6 6 -0.000097269 -0.000141824 0.000010541 7 1 -0.000069053 -0.000014426 0.000090397 8 6 0.000041036 -0.000184297 0.000001869 9 1 -0.000025968 0.000016306 -0.000053961 10 6 0.000263775 0.000146861 0.000173899 11 1 -0.000268607 0.000012430 0.000001640 12 1 0.000010957 0.000098786 -0.000250948 13 8 0.000015955 -0.000051920 0.000002266 14 17 0.000254104 0.000013798 -0.000044851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268607 RMS 0.000108816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000264061 RMS 0.000093306 Search for a local minimum. Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -3.54D-05 DEPred=-2.07D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.9458D+00 4.5929D-01 Trust test= 1.71D+00 RLast= 1.53D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00014 0.00328 0.00717 0.01835 0.02606 Eigenvalues --- 0.03827 0.04079 0.04481 0.05079 0.05229 Eigenvalues --- 0.05530 0.09740 0.10005 0.13175 0.13410 Eigenvalues --- 0.16037 0.16099 0.16168 0.21724 0.21983 Eigenvalues --- 0.22031 0.22375 0.27296 0.29988 0.30870 Eigenvalues --- 0.32222 0.32345 0.32527 0.32588 0.33012 Eigenvalues --- 0.33980 0.34671 0.35514 0.37420 0.60773 Eigenvalues --- 1.02473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.09459202D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02430 0.29500 -0.25366 -0.24358 0.17793 Iteration 1 RMS(Cart)= 0.03593558 RMS(Int)= 0.00121983 Iteration 2 RMS(Cart)= 0.00131524 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07133 -0.00018 0.00019 -0.00057 -0.00038 2.07095 R2 2.83329 -0.00002 -0.00010 -0.00003 -0.00013 2.83316 R3 2.51782 -0.00017 -0.00020 0.00005 -0.00015 2.51767 R4 2.10744 -0.00004 0.00052 -0.00028 0.00024 2.10767 R5 2.10336 -0.00007 -0.00040 0.00001 -0.00039 2.10297 R6 2.88702 0.00009 -0.00072 0.00030 -0.00042 2.88659 R7 2.05465 -0.00007 -0.00067 -0.00017 -0.00084 2.05381 R8 3.26905 -0.00026 -0.00027 -0.00067 -0.00094 3.26810 R9 2.08093 -0.00005 0.00060 -0.00040 0.00020 2.08113 R10 2.86028 -0.00021 -0.00029 -0.00078 -0.00107 2.85921 R11 2.28627 -0.00005 0.00023 -0.00007 0.00016 2.28643 R12 2.10223 -0.00026 0.00079 -0.00069 0.00010 2.10234 R13 2.09954 0.00024 -0.00003 0.00065 0.00062 2.10016 A1 1.98440 -0.00008 0.00043 -0.00005 0.00037 1.98477 A2 2.11209 -0.00009 -0.00016 0.00000 -0.00016 2.11193 A3 2.18662 0.00017 -0.00029 0.00006 -0.00023 2.18639 A4 1.88545 -0.00006 -0.00093 0.00019 -0.00074 1.88470 A5 1.89995 -0.00010 0.00090 -0.00042 0.00048 1.90043 A6 2.02012 0.00017 0.00003 0.00031 0.00034 2.02045 A7 1.83526 0.00001 -0.00027 -0.00029 -0.00055 1.83470 A8 1.89903 -0.00002 0.00082 0.00024 0.00106 1.90009 A9 1.91488 -0.00002 -0.00059 -0.00007 -0.00066 1.91422 A10 2.21663 0.00010 -0.00033 0.00020 -0.00013 2.21651 A11 2.09516 -0.00007 0.00026 -0.00005 0.00021 2.09537 A12 1.97139 -0.00003 0.00006 -0.00014 -0.00008 1.97131 A13 2.02777 0.00002 0.00087 0.00026 0.00113 2.02890 A14 2.13166 0.00001 -0.00008 -0.00003 -0.00011 2.13155 A15 2.12372 -0.00003 -0.00078 -0.00023 -0.00101 2.12271 A16 1.97520 -0.00017 0.00369 -0.00097 0.00271 1.97791 A17 1.92242 0.00000 0.00051 -0.00045 0.00006 1.92248 A18 1.93471 0.00015 0.00119 0.00110 0.00228 1.93699 A19 1.89109 0.00007 -0.00276 0.00139 -0.00139 1.88970 A20 1.91709 0.00003 -0.00035 -0.00035 -0.00073 1.91636 A21 1.81621 -0.00007 -0.00289 -0.00067 -0.00357 1.81265 D1 1.14252 -0.00002 0.03742 0.00431 0.04172 1.18424 D2 -0.84160 0.00005 0.03775 0.00476 0.04251 -0.79909 D3 -3.00735 0.00003 0.03778 0.00497 0.04276 -2.96460 D4 -1.98565 -0.00004 0.03938 0.00362 0.04299 -1.94265 D5 2.31342 0.00003 0.03971 0.00407 0.04378 2.35721 D6 0.14767 0.00001 0.03974 0.00428 0.04403 0.19170 D7 -3.13300 -0.00007 -0.00260 -0.00091 -0.00351 -3.13651 D8 0.00660 -0.00003 -0.00155 -0.00040 -0.00195 0.00465 D9 -0.00576 -0.00004 -0.00469 -0.00018 -0.00487 -0.01063 D10 3.13384 0.00000 -0.00364 0.00034 -0.00330 3.13054 D11 1.12883 0.00001 -0.01372 -0.00164 -0.01536 1.11347 D12 -3.03460 -0.00002 -0.01439 -0.00084 -0.01523 -3.04982 D13 -1.03403 -0.00002 -0.01691 -0.00129 -0.01821 -1.05224 D14 -3.02827 0.00004 -0.01429 -0.00099 -0.01528 -3.04355 D15 -0.90851 0.00001 -0.01495 -0.00020 -0.01514 -0.92366 D16 1.09205 0.00001 -0.01747 -0.00065 -0.01812 1.07392 D17 -1.02914 0.00002 -0.01447 -0.00124 -0.01571 -1.04486 D18 1.09062 -0.00001 -0.01514 -0.00045 -0.01558 1.07504 D19 3.09118 -0.00001 -0.01766 -0.00090 -0.01856 3.07262 D20 0.41896 -0.00007 -0.07575 -0.00972 -0.08547 0.33349 D21 -1.71833 -0.00001 -0.07686 -0.00950 -0.08635 -1.80469 D22 2.59144 0.00002 -0.07177 -0.00926 -0.08104 2.51040 D23 -2.73074 -0.00006 -0.07404 -0.01075 -0.08479 -2.81552 D24 1.41515 0.00000 -0.07515 -0.01053 -0.08567 1.32948 D25 -0.55826 0.00003 -0.07005 -0.01029 -0.08035 -0.63861 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.159342 0.001800 NO RMS Displacement 0.035991 0.001200 NO Predicted change in Energy=-5.359745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061195 -1.224494 0.264136 2 1 0 -0.273588 -2.110068 0.816114 3 6 0 1.544039 -1.172781 0.049116 4 1 0 1.819277 -1.995455 -0.651895 5 1 0 2.055615 -1.422805 1.005252 6 6 0 -0.811161 -0.315488 -0.169116 7 1 0 -0.588882 0.590957 -0.726027 8 6 0 1.890674 1.312445 0.444515 9 1 0 1.696214 1.060124 1.498720 10 6 0 2.090166 0.145056 -0.497111 11 1 0 3.178066 0.050327 -0.709653 12 1 0 1.644889 0.380193 -1.487845 13 8 0 1.950397 2.457188 0.057316 14 17 0 -2.500150 -0.518458 0.142272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095902 0.000000 3 C 1.499245 2.184161 0.000000 4 H 2.127051 2.558959 1.115331 0.000000 5 H 2.136889 2.435835 1.112843 1.769158 0.000000 6 C 1.332293 2.116645 2.515858 3.158254 3.289939 7 H 2.167692 3.126204 2.874191 3.534722 3.747791 8 C 3.132984 4.066413 2.540245 3.485601 2.797002 9 H 3.068707 3.794231 2.666529 3.738563 2.556876 10 C 2.563569 3.521004 1.527518 2.163129 2.171745 11 H 3.505471 4.348470 2.177561 2.456598 2.524068 12 H 2.855266 3.897459 2.187269 2.524466 3.104035 13 O 4.143264 5.136313 3.652652 4.510677 3.995497 14 Cl 2.659667 2.818664 4.097839 4.633538 4.724148 6 7 8 9 10 6 C 0.000000 7 H 1.086830 0.000000 8 C 3.213506 2.835298 0.000000 9 H 3.310727 3.223551 1.101285 0.000000 10 C 2.955905 2.725533 1.513028 2.230670 0.000000 11 H 4.042268 3.805582 2.140660 2.844730 1.112509 12 H 2.873186 2.369499 2.159518 3.063415 1.111357 13 O 3.919847 3.247211 1.209928 2.023374 2.381781 14 Cl 1.729406 2.374382 4.766854 4.684159 4.681886 11 12 13 14 11 H 0.000000 12 H 1.750721 0.000000 13 O 2.808628 2.606677 0.000000 14 Cl 5.769873 4.543810 5.354349 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 -0.576410 1.078964 -0.240025 2 1 0 -1.233519 1.752672 -0.801564 3 6 0 0.822430 1.594543 -0.081404 4 1 0 0.786863 2.486952 0.586658 5 1 0 1.177507 1.980624 -1.062873 6 6 0 -1.031975 -0.072989 0.250352 7 1 0 -0.471132 -0.807961 0.821727 8 6 0 2.066379 -0.593488 -0.424850 9 1 0 1.763912 -0.473409 -1.476954 10 6 0 1.837495 0.599260 0.477491 11 1 0 2.815385 1.102555 0.645128 12 1 0 1.539158 0.253133 1.490558 13 8 0 2.561658 -1.616675 -0.010467 14 17 0 -2.681115 -0.529348 -0.000490 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7771512 1.0032942 0.8293773 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 178.9273122756 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001496 -0.000317 -0.003835 Ang= 0.47 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) = -0.528364954223E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9976 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 -0.000030825 -0.000074305 0.000039161 2 1 0.000013497 0.000042467 -0.000055163 3 6 -0.000056683 -0.000027688 0.000008358 4 1 0.000020122 0.000049942 0.000042748 5 1 0.000006730 0.000020415 0.000012648 6 6 -0.000029084 -0.000007195 0.000044792 7 1 0.000018778 0.000012616 -0.000051122 8 6 -0.000116254 -0.000033799 0.000126186 9 1 -0.000003285 0.000035643 -0.000077666 10 6 0.000367176 0.000061430 -0.000062125 11 1 -0.000116408 -0.000118757 -0.000064735 12 1 -0.000078046 0.000022941 0.000001627 13 8 -0.000009286 0.000013763 0.000029746 14 17 0.000013568 0.000002528 0.000005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367176 RMS 0.000076943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000175256 RMS 0.000046333 Search for a local minimum. Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -4.73D-06 DEPred=-5.36D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.9458D+00 7.0933D-01 Trust test= 8.82D-01 RLast= 2.36D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00015 0.00306 0.00718 0.01835 0.02673 Eigenvalues --- 0.03823 0.04201 0.04477 0.05079 0.05257 Eigenvalues --- 0.05532 0.09856 0.10172 0.13170 0.13379 Eigenvalues --- 0.16038 0.16093 0.16179 0.21254 0.21983 Eigenvalues --- 0.22034 0.22468 0.27328 0.30059 0.31191 Eigenvalues --- 0.32224 0.32335 0.32514 0.32681 0.32749 Eigenvalues --- 0.33971 0.34728 0.35395 0.37451 0.60683 Eigenvalues --- 1.02481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.58653784D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98302 0.13794 -0.20324 0.13014 -0.04786 Iteration 1 RMS(Cart)= 0.00303253 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07095 -0.00007 -0.00003 -0.00025 -0.00028 2.07068 R2 2.83316 0.00001 0.00031 -0.00033 -0.00002 2.83314 R3 2.51767 0.00000 0.00014 -0.00022 -0.00008 2.51759 R4 2.10767 -0.00006 -0.00001 -0.00014 -0.00015 2.10752 R5 2.10297 0.00001 -0.00004 -0.00004 -0.00008 2.10289 R6 2.88659 0.00002 0.00025 -0.00016 0.00009 2.88668 R7 2.05381 0.00004 0.00024 -0.00009 0.00015 2.05396 R8 3.26810 -0.00001 0.00008 -0.00024 -0.00015 3.26795 R9 2.08113 -0.00008 0.00004 -0.00020 -0.00016 2.08097 R10 2.85921 0.00008 -0.00004 0.00011 0.00007 2.85928 R11 2.28643 0.00000 0.00006 -0.00002 0.00004 2.28648 R12 2.10234 -0.00009 -0.00003 -0.00038 -0.00041 2.10192 R13 2.10016 0.00003 0.00003 0.00022 0.00024 2.10040 A1 1.98477 0.00002 0.00016 0.00000 0.00016 1.98494 A2 2.11193 0.00001 0.00006 0.00001 0.00007 2.11200 A3 2.18639 -0.00003 -0.00022 -0.00001 -0.00023 2.18616 A4 1.88470 0.00001 -0.00004 0.00021 0.00016 1.88487 A5 1.90043 0.00001 0.00033 -0.00022 0.00011 1.90054 A6 2.02045 0.00001 -0.00010 0.00002 -0.00008 2.02037 A7 1.83470 0.00000 -0.00015 0.00007 -0.00007 1.83463 A8 1.90009 -0.00001 -0.00013 0.00012 -0.00001 1.90007 A9 1.91422 -0.00002 0.00009 -0.00019 -0.00010 1.91412 A10 2.21651 -0.00002 -0.00011 0.00001 -0.00011 2.21640 A11 2.09537 0.00000 0.00005 -0.00006 -0.00001 2.09536 A12 1.97131 0.00001 0.00007 0.00006 0.00012 1.97143 A13 2.02890 0.00000 0.00015 -0.00003 0.00012 2.02901 A14 2.13155 -0.00004 -0.00018 -0.00006 -0.00024 2.13131 A15 2.12271 0.00004 0.00004 0.00009 0.00013 2.12284 A16 1.97791 -0.00017 -0.00046 -0.00064 -0.00110 1.97681 A17 1.92248 -0.00004 0.00004 -0.00017 -0.00014 1.92234 A18 1.93699 0.00005 -0.00024 0.00007 -0.00017 1.93682 A19 1.88970 0.00018 0.00101 0.00096 0.00197 1.89167 A20 1.91636 0.00002 -0.00022 -0.00017 -0.00039 1.91597 A21 1.81265 -0.00001 -0.00006 0.00005 -0.00002 1.81263 D1 1.18424 0.00001 -0.00189 0.00186 -0.00003 1.18421 D2 -0.79909 -0.00001 -0.00187 0.00178 -0.00008 -0.79917 D3 -2.96460 0.00000 -0.00217 0.00220 0.00002 -2.96458 D4 -1.94265 0.00001 -0.00207 0.00190 -0.00017 -1.94282 D5 2.35721 0.00000 -0.00204 0.00182 -0.00022 2.35698 D6 0.19170 0.00001 -0.00235 0.00223 -0.00012 0.19158 D7 -3.13651 0.00003 -0.00165 0.00098 -0.00067 -3.13719 D8 0.00465 0.00001 -0.00047 0.00012 -0.00035 0.00430 D9 -0.01063 0.00003 -0.00146 0.00094 -0.00052 -0.01115 D10 3.13054 0.00001 -0.00028 0.00008 -0.00020 3.13034 D11 1.11347 -0.00003 0.00426 -0.00005 0.00421 1.11768 D12 -3.04982 0.00004 0.00528 0.00061 0.00589 -3.04393 D13 -1.05224 0.00003 0.00509 0.00061 0.00569 -1.04655 D14 -3.04355 -0.00002 0.00403 0.00033 0.00436 -3.03919 D15 -0.92366 0.00005 0.00504 0.00100 0.00604 -0.91762 D16 1.07392 0.00004 0.00485 0.00099 0.00584 1.07977 D17 -1.04486 -0.00004 0.00383 0.00038 0.00421 -1.04064 D18 1.07504 0.00004 0.00484 0.00105 0.00589 1.08093 D19 3.07262 0.00003 0.00465 0.00104 0.00570 3.07832 D20 0.33349 -0.00001 0.00553 -0.00514 0.00040 0.33389 D21 -1.80469 0.00003 0.00506 -0.00518 -0.00012 -1.80480 D22 2.51040 -0.00006 0.00471 -0.00565 -0.00094 2.50946 D23 -2.81552 0.00001 0.00630 -0.00477 0.00153 -2.81399 D24 1.32948 0.00004 0.00583 -0.00481 0.00102 1.33050 D25 -0.63861 -0.00004 0.00548 -0.00529 0.00019 -0.63842 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.010360 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-8.766179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060947 -1.224351 0.264160 2 1 0 -0.273818 -2.109178 0.817057 3 6 0 1.543907 -1.172022 0.050159 4 1 0 1.820330 -1.995425 -0.649400 5 1 0 2.055020 -1.420269 1.006958 6 6 0 -0.811381 -0.316289 -0.170996 7 1 0 -0.588821 0.589792 -0.728543 8 6 0 1.892990 1.311929 0.445955 9 1 0 1.701696 1.058666 1.500425 10 6 0 2.089522 0.145481 -0.497517 11 1 0 3.176131 0.049246 -0.714798 12 1 0 1.640245 0.381733 -1.486322 13 8 0 1.950482 2.457128 0.059697 14 17 0 -2.500497 -0.519703 0.138959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095756 0.000000 3 C 1.499235 2.184152 0.000000 4 H 2.127106 2.559081 1.115251 0.000000 5 H 2.136927 2.436010 1.112801 1.769013 0.000000 6 C 1.332251 2.116523 2.515665 3.158206 3.289772 7 H 2.167665 3.126107 2.873830 3.534632 3.747293 8 C 3.134030 4.066540 2.539394 3.484777 2.793901 9 H 3.071249 3.795376 2.665358 3.736749 2.552149 10 C 2.563534 3.520933 1.527566 2.163102 2.171683 11 H 3.504965 4.348278 2.177340 2.454211 2.526026 12 H 2.852697 3.895361 2.187284 2.526608 3.104142 13 O 4.143119 5.135393 3.651866 4.510542 3.992798 14 Cl 2.659549 2.818572 4.097635 4.633445 4.724106 6 7 8 9 10 6 C 0.000000 7 H 1.086911 0.000000 8 C 3.216418 2.839069 0.000000 9 H 3.316580 3.230265 1.101201 0.000000 10 C 2.955518 2.724759 1.513065 2.230715 0.000000 11 H 4.040988 3.803583 2.142000 2.846067 1.112291 12 H 2.868412 2.363526 2.159361 3.063115 1.111486 13 O 3.920835 3.249050 1.209951 2.023188 2.381918 14 Cl 1.729325 2.374457 4.769890 4.690764 4.681437 11 12 13 14 11 H 0.000000 12 H 1.750641 0.000000 13 O 2.810686 2.606470 0.000000 14 Cl 5.768597 4.538709 5.355280 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 -0.576561 1.078310 -0.240859 2 1 0 -1.233023 1.751271 -0.803764 3 6 0 0.822275 1.593693 -0.081659 4 1 0 0.786546 2.486952 0.585122 5 1 0 1.178461 1.978331 -1.063244 6 6 0 -1.032564 -0.072967 0.250581 7 1 0 -0.471946 -0.807478 0.822922 8 6 0 2.069008 -0.591780 -0.425014 9 1 0 1.770153 -0.469424 -1.477800 10 6 0 1.836504 0.598717 0.479432 11 1 0 2.812426 1.103348 0.652963 12 1 0 1.533899 0.249590 1.490344 13 8 0 2.562250 -1.616239 -0.011277 14 17 0 -2.681558 -0.529325 -0.000660 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7792919 1.0027568 0.8292422 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 178.9251290109 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000120 -0.000074 Ang= -0.02 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) = -0.528374882284E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9976 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 0.000033535 -0.000054255 0.000034329 2 1 -0.000000029 -0.000022362 -0.000032030 3 6 -0.000027781 -0.000057026 -0.000007625 4 1 0.000009454 0.000017064 0.000019291 5 1 0.000014823 -0.000000827 0.000033906 6 6 -0.000048263 0.000071192 0.000023203 7 1 -0.000000157 -0.000017055 -0.000042114 8 6 -0.000094900 0.000051595 0.000027212 9 1 0.000021281 0.000010403 -0.000035765 10 6 0.000175596 0.000030783 -0.000067478 11 1 -0.000060259 -0.000023623 -0.000006694 12 1 -0.000022460 0.000013503 0.000018741 13 8 0.000025108 -0.000026442 0.000026911 14 17 -0.000025947 0.000007049 0.000008113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175596 RMS 0.000044098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093925 RMS 0.000025402 Search for a local minimum. Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -9.93D-07 DEPred=-8.77D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.65D-02 DXMaxT set to 1.16D+00 ITU= 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00014 0.00286 0.00738 0.01835 0.02697 Eigenvalues --- 0.03794 0.03957 0.04478 0.05222 0.05365 Eigenvalues --- 0.05626 0.09696 0.10028 0.12726 0.13249 Eigenvalues --- 0.16047 0.16122 0.16145 0.20676 0.21980 Eigenvalues --- 0.22120 0.22409 0.27211 0.30399 0.30912 Eigenvalues --- 0.31958 0.32307 0.32361 0.32625 0.33111 Eigenvalues --- 0.34144 0.34685 0.35143 0.37570 0.61737 Eigenvalues --- 1.02505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.80018605D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34208 -0.29166 -0.05853 0.02895 -0.02083 Iteration 1 RMS(Cart)= 0.00604427 RMS(Int)= 0.00003355 Iteration 2 RMS(Cart)= 0.00003571 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07068 0.00000 -0.00010 0.00004 -0.00005 2.07063 R2 2.83314 0.00004 -0.00005 0.00017 0.00012 2.83326 R3 2.51759 0.00009 -0.00005 0.00021 0.00016 2.51775 R4 2.10752 -0.00002 -0.00001 -0.00004 -0.00005 2.10747 R5 2.10289 0.00004 -0.00005 0.00013 0.00008 2.10297 R6 2.88668 0.00008 -0.00006 0.00031 0.00025 2.88693 R7 2.05396 0.00001 -0.00005 -0.00001 -0.00007 2.05390 R8 3.26795 0.00003 -0.00012 0.00010 -0.00002 3.26793 R9 2.08097 -0.00004 -0.00002 -0.00009 -0.00011 2.08086 R10 2.85928 0.00005 -0.00004 0.00013 0.00009 2.85937 R11 2.28648 -0.00003 0.00003 -0.00003 0.00001 2.28648 R12 2.10192 -0.00006 -0.00008 -0.00013 -0.00022 2.10171 R13 2.10040 0.00000 0.00011 -0.00004 0.00007 2.10048 A1 1.98494 -0.00001 0.00008 0.00001 0.00009 1.98503 A2 2.11200 0.00000 0.00001 0.00003 0.00004 2.11204 A3 2.18616 0.00002 -0.00010 -0.00004 -0.00013 2.18603 A4 1.88487 0.00000 -0.00002 0.00005 0.00002 1.88489 A5 1.90054 -0.00001 0.00008 0.00004 0.00012 1.90066 A6 2.02037 0.00004 -0.00002 0.00009 0.00007 2.02044 A7 1.83463 0.00000 -0.00004 -0.00008 -0.00012 1.83451 A8 1.90007 -0.00002 0.00010 0.00000 0.00010 1.90017 A9 1.91412 -0.00001 -0.00010 -0.00011 -0.00021 1.91391 A10 2.21640 -0.00001 -0.00006 -0.00015 -0.00020 2.21620 A11 2.09536 0.00002 0.00002 0.00015 0.00017 2.09553 A12 1.97143 -0.00001 0.00003 0.00000 0.00003 1.97146 A13 2.02901 -0.00001 0.00012 0.00003 0.00015 2.02917 A14 2.13131 -0.00001 -0.00006 -0.00004 -0.00010 2.13121 A15 2.12284 0.00002 -0.00006 0.00000 -0.00005 2.12279 A16 1.97681 -0.00002 0.00000 0.00011 0.00010 1.97691 A17 1.92234 -0.00002 -0.00001 0.00003 0.00001 1.92235 A18 1.93682 0.00001 0.00013 0.00001 0.00014 1.93696 A19 1.89167 0.00004 0.00037 0.00030 0.00067 1.89234 A20 1.91597 -0.00001 -0.00018 -0.00038 -0.00056 1.91541 A21 1.81263 0.00000 -0.00032 -0.00007 -0.00039 1.81224 D1 1.18421 -0.00001 0.00429 0.00196 0.00626 1.19046 D2 -0.79917 0.00000 0.00432 0.00201 0.00632 -0.79285 D3 -2.96458 0.00000 0.00440 0.00205 0.00645 -2.95812 D4 -1.94282 0.00000 0.00446 0.00212 0.00658 -1.93625 D5 2.35698 0.00000 0.00448 0.00217 0.00664 2.36363 D6 0.19158 0.00000 0.00456 0.00221 0.00677 0.19835 D7 -3.13719 0.00004 -0.00029 0.00090 0.00061 -3.13658 D8 0.00430 0.00001 -0.00022 0.00076 0.00053 0.00483 D9 -0.01115 0.00003 -0.00046 0.00073 0.00027 -0.01088 D10 3.13034 0.00001 -0.00040 0.00059 0.00019 3.13053 D11 1.11768 -0.00001 -0.00060 -0.00046 -0.00106 1.11662 D12 -3.04393 0.00001 -0.00013 0.00002 -0.00011 -3.04404 D13 -1.04655 0.00001 -0.00045 -0.00005 -0.00050 -1.04705 D14 -3.03919 0.00000 -0.00056 -0.00034 -0.00090 -3.04010 D15 -0.91762 0.00002 -0.00010 0.00014 0.00004 -0.91757 D16 1.07977 0.00002 -0.00042 0.00007 -0.00034 1.07942 D17 -1.04064 -0.00001 -0.00061 -0.00050 -0.00111 -1.04175 D18 1.08093 0.00001 -0.00015 -0.00001 -0.00016 1.08077 D19 3.07832 0.00001 -0.00047 -0.00008 -0.00055 3.07777 D20 0.33389 0.00001 -0.00879 -0.00569 -0.01449 0.31940 D21 -1.80480 0.00002 -0.00904 -0.00602 -0.01506 -1.81986 D22 2.50946 0.00000 -0.00876 -0.00590 -0.01466 2.49479 D23 -2.81399 -0.00002 -0.00842 -0.00613 -0.01455 -2.82854 D24 1.33050 -0.00001 -0.00867 -0.00645 -0.01512 1.31538 D25 -0.63842 -0.00003 -0.00839 -0.00633 -0.01473 -0.65315 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.028161 0.001800 NO RMS Displacement 0.006045 0.001200 NO Predicted change in Energy=-2.488113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061403 -1.223860 0.266025 2 1 0 -0.271966 -2.106066 0.823877 3 6 0 1.544037 -1.171657 0.049315 4 1 0 1.818963 -1.994278 -0.651709 5 1 0 2.057007 -1.421222 1.004822 6 6 0 -0.812185 -0.318578 -0.172635 7 1 0 -0.590840 0.584443 -0.735537 8 6 0 1.893523 1.312163 0.447106 9 1 0 1.689179 1.057949 1.498837 10 6 0 2.089149 0.146516 -0.497622 11 1 0 3.175233 0.050258 -0.716913 12 1 0 1.638580 0.384150 -1.485551 13 8 0 1.965384 2.457824 0.064632 14 17 0 -2.500717 -0.520903 0.141148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095728 0.000000 3 C 1.499296 2.184246 0.000000 4 H 2.127156 2.561607 1.115224 0.000000 5 H 2.137102 2.434310 1.112842 1.768941 0.000000 6 C 1.332335 2.116599 2.515708 3.156014 3.291579 7 H 2.167605 3.126067 2.873600 3.530436 3.750018 8 C 3.133827 4.063938 2.539634 3.485040 2.794489 9 H 3.062047 3.783207 2.663329 3.736011 2.554533 10 C 2.563755 3.520703 1.527699 2.163271 2.171676 11 H 3.505065 4.348212 2.177380 2.454353 2.525878 12 H 2.853279 3.896770 2.187529 2.526806 3.104256 13 O 4.149759 5.139191 3.653888 4.511740 3.992412 14 Cl 2.659737 2.818899 4.097797 4.632395 4.725394 6 7 8 9 10 6 C 0.000000 7 H 1.086876 0.000000 8 C 3.219356 2.846099 0.000000 9 H 3.308394 3.227246 1.101144 0.000000 10 C 2.956293 2.725935 1.513114 2.230814 0.000000 11 H 4.041260 3.803814 2.142457 2.851902 1.112175 12 H 2.867721 2.360710 2.159020 3.059924 1.111524 13 O 3.934411 3.268655 1.209955 2.023087 2.381931 14 Cl 1.729316 2.374447 4.771068 4.678816 4.681916 11 12 13 14 11 H 0.000000 12 H 1.750311 0.000000 13 O 2.805517 2.609597 0.000000 14 Cl 5.768787 4.538617 5.368866 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 -0.578187 1.076354 -0.243191 2 1 0 -1.232991 1.745841 -0.812083 3 6 0 0.819978 1.593136 -0.082063 4 1 0 0.782515 2.486181 0.584864 5 1 0 1.177144 1.978480 -1.063062 6 6 0 -1.035458 -0.072256 0.253511 7 1 0 -0.476438 -0.802860 0.832315 8 6 0 2.068629 -0.591740 -0.424006 9 1 0 1.757322 -0.475160 -1.473775 10 6 0 1.834714 0.598960 0.479891 11 1 0 2.809812 1.104498 0.654673 12 1 0 1.531660 0.249384 1.490554 13 8 0 2.576021 -1.610369 -0.012983 14 17 0 -2.683250 -0.531185 -0.000852 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7871655 1.0000219 0.8278750 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 178.8934874663 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000265 -0.000011 -0.000645 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) = -0.528378120579E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9976 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 0.000005655 0.000026421 -0.000012299 2 1 -0.000004654 -0.000019043 -0.000022769 3 6 -0.000025926 0.000000205 -0.000014773 4 1 0.000006217 0.000014444 0.000009773 5 1 0.000000249 0.000012119 0.000010673 6 6 0.000026364 0.000004728 0.000050523 7 1 0.000000775 -0.000015488 -0.000028881 8 6 -0.000024667 0.000026593 -0.000001337 9 1 0.000005046 -0.000003894 -0.000010705 10 6 0.000026343 -0.000004855 -0.000031742 11 1 -0.000014303 -0.000009809 0.000010936 12 1 -0.000014938 -0.000004355 0.000030204 13 8 0.000012976 -0.000025143 0.000007750 14 17 0.000000862 -0.000001922 0.000002647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050523 RMS 0.000017773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034974 RMS 0.000011293 Search for a local minimum. Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.24D-07 DEPred=-2.49D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.96D-02 DXMaxT set to 1.16D+00 ITU= 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00012 0.00248 0.00703 0.01821 0.02311 Eigenvalues --- 0.03769 0.04003 0.04542 0.05145 0.05235 Eigenvalues --- 0.05554 0.09676 0.09984 0.12962 0.13228 Eigenvalues --- 0.16037 0.16122 0.16200 0.21857 0.22131 Eigenvalues --- 0.22168 0.22454 0.27660 0.30336 0.30814 Eigenvalues --- 0.31737 0.32308 0.32472 0.32659 0.33305 Eigenvalues --- 0.34083 0.34728 0.35394 0.38841 0.64161 Eigenvalues --- 1.02311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.01549548D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38381 -0.15993 -0.20942 -0.04249 0.02804 Iteration 1 RMS(Cart)= 0.00334368 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07063 0.00001 -0.00008 0.00005 -0.00003 2.07060 R2 2.83326 -0.00003 -0.00001 -0.00007 -0.00008 2.83318 R3 2.51775 -0.00003 0.00003 -0.00007 -0.00004 2.51770 R4 2.10747 -0.00002 -0.00007 -0.00001 -0.00008 2.10739 R5 2.10297 0.00001 0.00005 -0.00001 0.00004 2.10301 R6 2.88693 -0.00002 0.00009 -0.00010 -0.00001 2.88693 R7 2.05390 0.00000 -0.00004 0.00001 -0.00003 2.05386 R8 3.26793 0.00000 -0.00007 0.00001 -0.00005 3.26788 R9 2.08086 -0.00001 -0.00010 0.00003 -0.00008 2.08078 R10 2.85937 0.00000 0.00007 -0.00006 0.00000 2.85937 R11 2.28648 -0.00003 -0.00001 -0.00002 -0.00002 2.28646 R12 2.10171 -0.00002 -0.00019 0.00001 -0.00018 2.10152 R13 2.10048 -0.00002 0.00009 -0.00010 -0.00002 2.10046 A1 1.98503 0.00000 0.00001 0.00008 0.00009 1.98511 A2 2.11204 0.00000 0.00001 0.00002 0.00003 2.11206 A3 2.18603 -0.00001 -0.00002 -0.00010 -0.00012 2.18591 A4 1.88489 0.00001 0.00007 0.00005 0.00011 1.88501 A5 1.90066 0.00000 -0.00003 0.00007 0.00005 1.90071 A6 2.02044 0.00000 0.00007 -0.00005 0.00002 2.02046 A7 1.83451 0.00000 -0.00003 0.00003 0.00001 1.83452 A8 1.90017 -0.00001 0.00003 -0.00004 -0.00001 1.90016 A9 1.91391 0.00000 -0.00012 -0.00005 -0.00017 1.91374 A10 2.21620 0.00000 -0.00005 -0.00006 -0.00011 2.21609 A11 2.09553 0.00000 0.00004 0.00000 0.00004 2.09557 A12 1.97146 0.00001 0.00001 0.00006 0.00007 1.97153 A13 2.02917 -0.00001 0.00002 0.00001 0.00003 2.02920 A14 2.13121 0.00001 -0.00003 0.00005 0.00003 2.13124 A15 2.12279 0.00000 0.00000 -0.00006 -0.00006 2.12273 A16 1.97691 0.00000 -0.00018 0.00017 -0.00001 1.97690 A17 1.92235 -0.00001 -0.00005 -0.00004 -0.00009 1.92227 A18 1.93696 -0.00001 0.00006 -0.00004 0.00002 1.93697 A19 1.89234 0.00000 0.00050 -0.00011 0.00040 1.89274 A20 1.91541 0.00000 -0.00024 -0.00008 -0.00032 1.91509 A21 1.81224 0.00001 -0.00007 0.00008 0.00001 1.81226 D1 1.19046 0.00000 0.00217 0.00042 0.00259 1.19305 D2 -0.79285 -0.00001 0.00219 0.00032 0.00250 -0.79035 D3 -2.95812 -0.00001 0.00231 0.00037 0.00268 -2.95545 D4 -1.93625 0.00000 0.00224 0.00056 0.00279 -1.93345 D5 2.36363 -0.00001 0.00225 0.00045 0.00270 2.36633 D6 0.19835 0.00000 0.00238 0.00050 0.00288 0.20123 D7 -3.13658 0.00003 0.00059 0.00046 0.00105 -3.13552 D8 0.00483 0.00000 0.00037 0.00016 0.00053 0.00536 D9 -0.01088 0.00002 0.00052 0.00031 0.00084 -0.01005 D10 3.13053 0.00000 0.00030 0.00001 0.00032 3.13084 D11 1.11662 0.00000 -0.00027 0.00047 0.00020 1.11682 D12 -3.04404 0.00000 0.00021 0.00043 0.00064 -3.04340 D13 -1.04705 0.00000 0.00013 0.00048 0.00062 -1.04643 D14 -3.04010 0.00000 -0.00011 0.00047 0.00035 -3.03974 D15 -0.91757 0.00000 0.00037 0.00042 0.00079 -0.91678 D16 1.07942 0.00001 0.00029 0.00048 0.00077 1.08019 D17 -1.04175 0.00000 -0.00019 0.00045 0.00026 -1.04149 D18 1.08077 0.00000 0.00030 0.00041 0.00070 1.08148 D19 3.07777 0.00001 0.00022 0.00046 0.00068 3.07845 D20 0.31940 0.00000 -0.00544 -0.00307 -0.00850 0.31090 D21 -1.81986 0.00001 -0.00561 -0.00306 -0.00867 -1.82853 D22 2.49479 -0.00001 -0.00567 -0.00306 -0.00873 2.48606 D23 -2.82854 -0.00001 -0.00541 -0.00312 -0.00854 -2.83708 D24 1.31538 0.00000 -0.00559 -0.00311 -0.00870 1.30668 D25 -0.65315 -0.00002 -0.00565 -0.00311 -0.00877 -0.66192 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.016652 0.001800 NO RMS Displacement 0.003344 0.001200 NO Predicted change in Energy=-1.033183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061652 -1.223685 0.266869 2 1 0 -0.271031 -2.104756 0.826891 3 6 0 1.544069 -1.171319 0.049025 4 1 0 1.818608 -1.993615 -0.652463 5 1 0 2.057856 -1.421093 1.004066 6 6 0 -0.812527 -0.319806 -0.173435 7 1 0 -0.591826 0.581513 -0.739275 8 6 0 1.894026 1.312276 0.447740 9 1 0 1.682440 1.057530 1.497867 10 6 0 2.088714 0.147102 -0.497767 11 1 0 3.174389 0.050690 -0.718517 12 1 0 1.636912 0.385478 -1.484943 13 8 0 1.974196 2.458110 0.067479 14 17 0 -2.500727 -0.521685 0.142258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095713 0.000000 3 C 1.499253 2.184255 0.000000 4 H 2.127172 2.562700 1.115181 0.000000 5 H 2.137115 2.433618 1.112865 1.768929 0.000000 6 C 1.332312 2.116581 2.515573 3.154992 3.292179 7 H 2.167510 3.125992 2.873306 3.528316 3.751064 8 C 3.133913 4.062922 2.539624 3.484975 2.794217 9 H 3.057164 3.777077 2.661965 3.735230 2.555063 10 C 2.563729 3.520508 1.527696 2.163228 2.171565 11 H 3.504875 4.348005 2.177239 2.453912 2.525883 12 H 2.853015 3.896933 2.187532 2.527077 3.104201 13 O 4.153697 5.141740 3.654874 4.512248 3.991543 14 Cl 2.659721 2.818932 4.097693 4.631934 4.725709 6 7 8 9 10 6 C 0.000000 7 H 1.086857 0.000000 8 C 3.221022 2.849996 0.000000 9 H 3.303811 3.225474 1.101104 0.000000 10 C 2.956415 2.726230 1.513116 2.230805 0.000000 11 H 4.041025 3.803496 2.142682 2.855170 1.112078 12 H 2.866571 2.358331 2.158780 3.057921 1.111514 13 O 3.942167 3.279777 1.209943 2.023056 2.381885 14 Cl 1.729287 2.374457 4.771853 4.672310 4.681866 11 12 13 14 11 H 0.000000 12 H 1.750236 0.000000 13 O 2.802486 2.611432 0.000000 14 Cl 5.768490 4.537707 5.376774 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 -0.579250 1.075260 -0.244328 2 1 0 -1.233336 1.743060 -0.815994 3 6 0 0.818551 1.592659 -0.082436 4 1 0 0.780408 2.485836 0.584204 5 1 0 1.176271 1.977842 -1.063323 6 6 0 -1.037035 -0.071992 0.254971 7 1 0 -0.478860 -0.800374 0.837346 8 6 0 2.068583 -0.591573 -0.423374 9 1 0 1.750405 -0.478212 -1.471392 10 6 0 1.833388 0.599041 0.480308 11 1 0 2.807837 1.105242 0.656166 12 1 0 1.529571 0.249016 1.490576 13 8 0 2.584143 -1.606732 -0.013970 14 17 0 -2.684169 -0.532290 -0.000981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7923515 0.9984604 0.8271180 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 178.8790531612 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 0.000004 -0.000395 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) = -0.528379361728E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9976 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 0.000009087 0.000001972 -0.000006275 2 1 -0.000005291 -0.000016695 -0.000002574 3 6 0.000005127 -0.000004255 -0.000003277 4 1 0.000004772 -0.000007435 0.000000630 5 1 -0.000003466 0.000005042 0.000003134 6 6 0.000002690 0.000013533 0.000011220 7 1 -0.000002231 -0.000000023 -0.000005375 8 6 0.000016399 0.000016224 -0.000010299 9 1 -0.000005984 -0.000003730 0.000010328 10 6 -0.000046046 -0.000006794 -0.000015027 11 1 0.000028633 0.000008028 0.000003957 12 1 -0.000001520 -0.000005586 0.000014393 13 8 0.000005326 0.000000512 -0.000001438 14 17 -0.000007493 -0.000000793 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046046 RMS 0.000011324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031094 RMS 0.000007953 Search for a local minimum. Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.24D-07 DEPred=-1.03D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.23D-02 DXMaxT set to 1.16D+00 ITU= 0 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00206 0.00559 0.01818 0.02370 Eigenvalues --- 0.03789 0.04148 0.04529 0.04929 0.05238 Eigenvalues --- 0.05551 0.09829 0.10079 0.13190 0.13265 Eigenvalues --- 0.16037 0.16112 0.16190 0.21971 0.22147 Eigenvalues --- 0.22475 0.22915 0.27477 0.30329 0.31085 Eigenvalues --- 0.32222 0.32340 0.32678 0.32852 0.33497 Eigenvalues --- 0.34053 0.34742 0.36376 0.38956 0.65517 Eigenvalues --- 1.02387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.44970719D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29028 -0.21864 -0.15535 0.05413 0.02957 Iteration 1 RMS(Cart)= 0.00074201 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07060 0.00001 0.00002 0.00001 0.00003 2.07063 R2 2.83318 0.00000 -0.00001 0.00000 -0.00001 2.83317 R3 2.51770 0.00001 0.00001 0.00001 0.00002 2.51772 R4 2.10739 0.00001 -0.00002 0.00001 -0.00001 2.10737 R5 2.10301 0.00000 0.00004 -0.00001 0.00003 2.10304 R6 2.88693 0.00001 0.00002 0.00003 0.00005 2.88698 R7 2.05386 0.00000 0.00000 0.00001 0.00000 2.05387 R8 3.26788 0.00001 0.00002 -0.00001 0.00001 3.26789 R9 2.08078 0.00001 -0.00002 0.00002 0.00000 2.08078 R10 2.85937 0.00001 0.00003 0.00002 0.00005 2.85943 R11 2.28646 0.00000 -0.00001 0.00000 -0.00001 2.28645 R12 2.10152 0.00003 -0.00004 0.00005 0.00001 2.10153 R13 2.10046 -0.00001 -0.00004 0.00000 -0.00004 2.10042 A1 1.98511 0.00000 0.00001 -0.00001 0.00000 1.98511 A2 2.11206 0.00000 0.00001 -0.00001 0.00000 2.11206 A3 2.18591 0.00000 -0.00002 0.00002 0.00000 2.18591 A4 1.88501 0.00000 0.00004 0.00002 0.00007 1.88507 A5 1.90071 0.00000 0.00000 -0.00005 -0.00005 1.90066 A6 2.02046 0.00000 0.00001 0.00003 0.00003 2.02049 A7 1.83452 0.00000 0.00002 -0.00001 0.00000 1.83452 A8 1.90016 0.00000 -0.00003 0.00000 -0.00003 1.90013 A9 1.91374 0.00000 -0.00004 0.00001 -0.00003 1.91372 A10 2.21609 0.00000 -0.00003 0.00002 -0.00001 2.21608 A11 2.09557 0.00000 0.00002 -0.00001 0.00001 2.09557 A12 1.97153 0.00000 0.00001 -0.00001 0.00000 1.97153 A13 2.02920 0.00000 -0.00002 0.00001 -0.00001 2.02918 A14 2.13124 0.00000 0.00002 0.00000 0.00002 2.13126 A15 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A16 1.97690 0.00003 0.00002 0.00005 0.00007 1.97697 A17 1.92227 0.00000 -0.00002 -0.00004 -0.00005 1.92221 A18 1.93697 -0.00001 -0.00004 0.00000 -0.00003 1.93694 A19 1.89274 -0.00002 0.00004 -0.00005 -0.00002 1.89272 A20 1.91509 -0.00001 -0.00008 0.00000 -0.00008 1.91501 A21 1.81226 0.00001 0.00008 0.00003 0.00011 1.81237 D1 1.19305 -0.00001 -0.00003 -0.00071 -0.00075 1.19231 D2 -0.79035 0.00000 -0.00007 -0.00069 -0.00076 -0.79111 D3 -2.95545 -0.00001 -0.00003 -0.00068 -0.00071 -2.95616 D4 -1.93345 -0.00001 0.00002 -0.00079 -0.00077 -1.93422 D5 2.36633 0.00000 -0.00002 -0.00077 -0.00078 2.36555 D6 0.20123 -0.00001 0.00003 -0.00076 -0.00073 0.20050 D7 -3.13552 0.00000 0.00051 0.00000 0.00051 -3.13502 D8 0.00536 0.00000 0.00028 -0.00006 0.00022 0.00558 D9 -0.01005 0.00000 0.00045 0.00008 0.00053 -0.00951 D10 3.13084 0.00000 0.00022 0.00002 0.00024 3.13108 D11 1.11682 0.00001 0.00008 0.00051 0.00060 1.11741 D12 -3.04340 0.00000 0.00013 0.00045 0.00059 -3.04282 D13 -1.04643 0.00000 0.00020 0.00047 0.00068 -1.04576 D14 -3.03974 0.00001 0.00012 0.00056 0.00069 -3.03906 D15 -0.91678 0.00000 0.00018 0.00050 0.00068 -0.91610 D16 1.08019 0.00000 0.00025 0.00052 0.00076 1.08096 D17 -1.04149 0.00001 0.00011 0.00055 0.00066 -1.04083 D18 1.08148 0.00000 0.00016 0.00049 0.00065 1.08213 D19 3.07845 0.00000 0.00023 0.00051 0.00074 3.07919 D20 0.31090 0.00000 -0.00101 -0.00096 -0.00197 0.30893 D21 -1.82853 0.00000 -0.00103 -0.00091 -0.00194 -1.83048 D22 2.48606 0.00000 -0.00111 -0.00092 -0.00203 2.48403 D23 -2.83708 0.00000 -0.00114 -0.00088 -0.00202 -2.83909 D24 1.30668 -0.00001 -0.00116 -0.00083 -0.00199 1.30469 D25 -0.66192 0.00000 -0.00124 -0.00083 -0.00207 -0.66399 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004091 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-3.467655D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061631 -1.223916 0.266737 2 1 0 -0.271020 -2.105315 0.826290 3 6 0 1.544067 -1.171249 0.049129 4 1 0 1.818992 -1.993628 -0.652099 5 1 0 2.057709 -1.420657 1.004361 6 6 0 -0.812609 -0.319919 -0.173234 7 1 0 -0.591981 0.581480 -0.738979 8 6 0 1.894240 1.312454 0.447650 9 1 0 1.681101 1.057770 1.497477 10 6 0 2.088553 0.147186 -0.497864 11 1 0 3.174159 0.050708 -0.718953 12 1 0 1.636350 0.385565 -1.484831 13 8 0 1.976361 2.458245 0.067694 14 17 0 -2.500801 -0.521984 0.142418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095728 0.000000 3 C 1.499248 2.184262 0.000000 4 H 2.127212 2.562470 1.115173 0.000000 5 H 2.137083 2.433813 1.112879 1.768937 0.000000 6 C 1.332322 2.116602 2.515578 3.155303 3.291973 7 H 2.167516 3.126012 2.873304 3.528672 3.750819 8 C 3.134383 4.063602 2.539728 3.485009 2.794019 9 H 3.056713 3.777085 2.661769 3.735066 2.554916 10 C 2.563776 3.520615 1.527723 2.163224 2.171581 11 H 3.504865 4.348041 2.177229 2.453621 2.526100 12 H 2.852746 3.896643 2.187515 2.527323 3.104200 13 O 4.155011 5.143177 3.655195 4.512432 3.991221 14 Cl 2.659741 2.818961 4.097708 4.632235 4.725524 6 7 8 9 10 6 C 0.000000 7 H 1.086859 0.000000 8 C 3.221361 2.850212 0.000000 9 H 3.302709 3.224203 1.101103 0.000000 10 C 2.956402 2.726172 1.513143 2.230822 0.000000 11 H 4.040977 3.803411 2.142699 2.855864 1.112083 12 H 2.866251 2.357995 2.158729 3.057453 1.111492 13 O 3.943931 3.281669 1.209937 2.023064 2.381898 14 Cl 1.729294 2.374465 4.772286 4.671200 4.681872 11 12 13 14 11 H 0.000000 12 H 1.750301 0.000000 13 O 2.801744 2.611885 0.000000 14 Cl 5.768458 4.537357 5.378878 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 -0.579709 1.075215 -0.244222 2 1 0 -1.233995 1.743190 -0.815483 3 6 0 0.818137 1.592574 -0.082635 4 1 0 0.780182 2.486021 0.583641 5 1 0 1.175776 1.977316 -1.063740 6 6 0 -1.037322 -0.072207 0.254871 7 1 0 -0.479059 -0.800548 0.837217 8 6 0 2.068758 -0.591502 -0.423192 9 1 0 1.749135 -0.478924 -1.470854 10 6 0 1.833008 0.599109 0.480396 11 1 0 2.807297 1.105533 0.656526 12 1 0 1.528889 0.248972 1.490510 13 8 0 2.586270 -1.605778 -0.014080 14 17 0 -2.684449 -0.532616 -0.000970 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7935930 0.9980402 0.8268784 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 178.8740315469 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 -0.000114 Ang= 0.01 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) = -0.528379982789E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9976 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 -0.000000830 0.000008009 -0.000011503 2 1 -0.000002390 -0.000005768 0.000001335 3 6 0.000013190 0.000010662 -0.000001251 4 1 0.000001553 -0.000008888 0.000000189 5 1 -0.000004294 0.000004371 -0.000001927 6 6 0.000006818 -0.000003193 0.000000145 7 1 -0.000002773 0.000003093 0.000008512 8 6 0.000023915 -0.000006555 -0.000015106 9 1 -0.000008427 -0.000001669 0.000010629 10 6 -0.000055213 -0.000010894 0.000011753 11 1 0.000024084 0.000010994 -0.000001389 12 1 0.000003657 -0.000004623 0.000002895 13 8 0.000002473 0.000005243 -0.000003646 14 17 -0.000001761 -0.000000782 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055213 RMS 0.000011881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022833 RMS 0.000006841 Search for a local minimum. Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -6.21D-08 DEPred=-3.47D-08 R= 1.79D+00 Trust test= 1.79D+00 RLast= 5.68D-03 DXMaxT set to 1.16D+00 ITU= 0 0 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00092 0.00375 0.01836 0.02907 Eigenvalues --- 0.03847 0.04167 0.04572 0.05235 0.05546 Eigenvalues --- 0.05803 0.09870 0.10353 0.13105 0.13305 Eigenvalues --- 0.16045 0.16179 0.16213 0.21320 0.22029 Eigenvalues --- 0.22187 0.22599 0.27358 0.30510 0.31962 Eigenvalues --- 0.32242 0.32344 0.32584 0.32771 0.33647 Eigenvalues --- 0.34316 0.35186 0.36019 0.39528 0.67544 Eigenvalues --- 1.02705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.55563873D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.90252 -1.89787 -0.10392 0.09128 0.00798 Iteration 1 RMS(Cart)= 0.00198111 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07063 0.00001 0.00006 -0.00001 0.00005 2.07068 R2 2.83317 0.00000 -0.00003 0.00000 -0.00003 2.83314 R3 2.51772 0.00000 0.00002 0.00000 0.00002 2.51774 R4 2.10737 0.00001 -0.00002 0.00000 -0.00003 2.10735 R5 2.10304 0.00000 0.00004 0.00000 0.00005 2.10308 R6 2.88698 -0.00001 0.00007 -0.00007 0.00000 2.88698 R7 2.05387 0.00000 0.00001 -0.00002 -0.00001 2.05386 R8 3.26789 0.00000 0.00003 0.00000 0.00003 3.26792 R9 2.08078 0.00001 0.00001 0.00001 0.00002 2.08080 R10 2.85943 -0.00001 0.00009 -0.00006 0.00003 2.85946 R11 2.28645 0.00001 -0.00002 0.00001 -0.00001 2.28644 R12 2.10153 0.00002 0.00004 0.00002 0.00006 2.10159 R13 2.10042 -0.00001 -0.00009 0.00000 -0.00009 2.10033 A1 1.98511 0.00000 -0.00001 -0.00003 -0.00004 1.98507 A2 2.11206 0.00000 -0.00001 -0.00003 -0.00003 2.11203 A3 2.18591 0.00001 0.00002 0.00006 0.00007 2.18599 A4 1.88507 0.00000 0.00013 -0.00003 0.00010 1.88517 A5 1.90066 0.00000 -0.00011 0.00001 -0.00010 1.90055 A6 2.02049 0.00000 0.00006 0.00004 0.00010 2.02059 A7 1.83452 0.00000 0.00002 -0.00002 0.00000 1.83452 A8 1.90013 0.00000 -0.00007 -0.00002 -0.00009 1.90004 A9 1.91372 0.00000 -0.00003 0.00001 -0.00002 1.91370 A10 2.21608 0.00000 0.00000 0.00001 0.00002 2.21610 A11 2.09557 0.00000 0.00000 0.00000 0.00000 2.09558 A12 1.97153 0.00000 0.00000 -0.00002 -0.00002 1.97151 A13 2.02918 0.00000 -0.00004 0.00004 0.00000 2.02919 A14 2.13126 0.00000 0.00006 -0.00002 0.00003 2.13129 A15 2.12272 0.00000 -0.00002 -0.00002 -0.00004 2.12268 A16 1.97697 0.00002 0.00013 0.00008 0.00021 1.97718 A17 1.92221 0.00000 -0.00010 0.00001 -0.00009 1.92212 A18 1.93694 -0.00001 -0.00008 0.00002 -0.00006 1.93688 A19 1.89272 -0.00002 -0.00011 -0.00001 -0.00012 1.89261 A20 1.91501 0.00000 -0.00009 -0.00002 -0.00011 1.91490 A21 1.81237 0.00000 0.00026 -0.00009 0.00016 1.81253 D1 1.19231 -0.00001 -0.00203 -0.00072 -0.00274 1.18956 D2 -0.79111 0.00000 -0.00206 -0.00069 -0.00275 -0.79386 D3 -2.95616 -0.00001 -0.00198 -0.00074 -0.00272 -2.95887 D4 -1.93422 -0.00001 -0.00210 -0.00075 -0.00285 -1.93707 D5 2.36555 0.00000 -0.00213 -0.00072 -0.00285 2.36269 D6 0.20050 -0.00001 -0.00205 -0.00077 -0.00282 0.19768 D7 -3.13502 -0.00001 0.00092 -0.00021 0.00070 -3.13431 D8 0.00558 0.00000 0.00036 -0.00005 0.00031 0.00589 D9 -0.00951 -0.00001 0.00099 -0.00018 0.00082 -0.00870 D10 3.13108 0.00000 0.00044 -0.00001 0.00042 3.13150 D11 1.11741 0.00001 0.00121 0.00052 0.00173 1.11914 D12 -3.04282 0.00000 0.00108 0.00057 0.00165 -3.04117 D13 -1.04576 0.00000 0.00129 0.00047 0.00176 -1.04399 D14 -3.03906 0.00000 0.00136 0.00049 0.00185 -3.03720 D15 -0.91610 0.00000 0.00124 0.00054 0.00178 -0.91432 D16 1.08096 0.00000 0.00145 0.00045 0.00189 1.08285 D17 -1.04083 0.00001 0.00133 0.00047 0.00180 -1.03902 D18 1.08213 0.00000 0.00121 0.00052 0.00173 1.08386 D19 3.07919 0.00000 0.00142 0.00042 0.00184 3.08103 D20 0.30893 0.00000 -0.00236 -0.00231 -0.00467 0.30426 D21 -1.83048 -0.00001 -0.00224 -0.00236 -0.00461 -1.83509 D22 2.48403 0.00000 -0.00244 -0.00224 -0.00468 2.47935 D23 -2.83909 0.00000 -0.00245 -0.00227 -0.00471 -2.84381 D24 1.30469 -0.00001 -0.00233 -0.00232 -0.00465 1.30004 D25 -0.66399 0.00000 -0.00252 -0.00220 -0.00472 -0.66871 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009566 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-7.825370D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061550 -1.224593 0.266184 2 1 0 -0.271118 -2.107202 0.823871 3 6 0 1.544079 -1.171061 0.049518 4 1 0 1.820144 -1.993762 -0.650863 5 1 0 2.057172 -1.419369 1.005359 6 6 0 -0.812783 -0.320001 -0.172404 7 1 0 -0.592267 0.582263 -0.736800 8 6 0 1.894743 1.312903 0.447166 9 1 0 1.677932 1.058603 1.496344 10 6 0 2.088151 0.147279 -0.498120 11 1 0 3.173625 0.050674 -0.719958 12 1 0 1.635122 0.385462 -1.484705 13 8 0 1.981423 2.458516 0.067705 14 17 0 -2.501021 -0.522974 0.142496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095757 0.000000 3 C 1.499234 2.184244 0.000000 4 H 2.127263 2.561461 1.115160 0.000000 5 H 2.137013 2.434541 1.112903 1.768949 0.000000 6 C 1.332330 2.116613 2.515621 3.156375 3.291258 7 H 2.167529 3.126029 2.873398 3.530299 3.749823 8 C 3.135639 4.065708 2.539914 3.485005 2.793434 9 H 3.055972 3.778008 2.661320 3.734655 2.554454 10 C 2.563845 3.520866 1.527724 2.163149 2.171588 11 H 3.504825 4.348114 2.177189 2.452836 2.526700 12 H 2.852020 3.895722 2.187440 2.527891 3.104184 13 O 4.158196 5.146990 3.655875 4.512773 3.990353 14 Cl 2.659762 2.818957 4.097742 4.633044 4.724952 6 7 8 9 10 6 C 0.000000 7 H 1.086854 0.000000 8 C 3.221947 2.849706 0.000000 9 H 3.299838 3.219881 1.101113 0.000000 10 C 2.956326 2.725953 1.513159 2.230846 0.000000 11 H 4.040875 3.803264 2.142648 2.857449 1.112115 12 H 2.865668 2.357828 2.158627 3.056403 1.111447 13 O 3.947835 3.285031 1.209931 2.023084 2.381882 14 Cl 1.729308 2.374458 4.773469 4.668826 4.681893 11 12 13 14 11 H 0.000000 12 H 1.750403 0.000000 13 O 2.799904 2.612939 0.000000 14 Cl 5.768406 4.536598 5.383974 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 -0.580875 1.075167 -0.243708 2 1 0 -1.235899 1.744007 -0.813163 3 6 0 0.817148 1.592330 -0.083151 4 1 0 0.779757 2.486509 0.582152 5 1 0 1.174467 1.975892 -1.064862 6 6 0 -1.037871 -0.073049 0.254144 7 1 0 -0.479081 -0.802002 0.835206 8 6 0 2.069257 -0.591262 -0.422723 9 1 0 1.746299 -0.480619 -1.469578 10 6 0 1.832065 0.599304 0.480572 11 1 0 2.805997 1.106256 0.657363 12 1 0 1.527296 0.248977 1.490376 13 8 0 2.591361 -1.603423 -0.014226 14 17 0 -2.685180 -0.533328 -0.000852 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7969263 0.9970286 0.8262914 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 178.8633180501 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000002 -0.000276 Ang= 0.03 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) = -0.528381122880E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9976 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 -0.000013866 0.000010036 -0.000014581 2 1 0.000002444 0.000009393 0.000008054 3 6 0.000017413 0.000019940 0.000004670 4 1 -0.000003353 -0.000015437 -0.000000893 5 1 -0.000005870 0.000001107 -0.000007285 6 6 0.000009023 -0.000020786 -0.000015067 7 1 -0.000003120 0.000007045 0.000025540 8 6 0.000027167 -0.000033891 -0.000012770 9 1 -0.000010635 0.000003567 0.000008320 10 6 -0.000043758 -0.000010002 0.000047413 11 1 0.000011591 0.000013223 -0.000013844 12 1 0.000010091 0.000000536 -0.000021794 13 8 -0.000002875 0.000016245 -0.000004844 14 17 0.000005747 -0.000000976 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047413 RMS 0.000016258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022749 RMS 0.000008467 Search for a local minimum. Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.14D-07 DEPred=-7.83D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.44D-02 DXMaxT set to 1.16D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00058 0.00351 0.01838 0.02959 Eigenvalues --- 0.03813 0.03995 0.04591 0.05238 0.05549 Eigenvalues --- 0.06216 0.09769 0.10404 0.12736 0.13254 Eigenvalues --- 0.16043 0.16169 0.16286 0.20951 0.22106 Eigenvalues --- 0.22237 0.22712 0.27258 0.30524 0.31220 Eigenvalues --- 0.32186 0.32310 0.32487 0.32882 0.33698 Eigenvalues --- 0.34241 0.35022 0.37285 0.39615 0.68757 Eigenvalues --- 1.02762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.83880800D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.12906 -5.07940 2.56008 0.52991 -0.13965 Iteration 1 RMS(Cart)= 0.00247827 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07068 0.00000 0.00003 0.00000 0.00003 2.07071 R2 2.83314 0.00000 0.00002 -0.00004 -0.00002 2.83312 R3 2.51774 -0.00002 0.00002 -0.00005 -0.00003 2.51770 R4 2.10735 0.00001 0.00001 0.00002 0.00004 2.10738 R5 2.10308 -0.00001 0.00001 -0.00001 0.00001 2.10309 R6 2.88698 -0.00001 -0.00011 0.00007 -0.00004 2.88694 R7 2.05386 -0.00001 -0.00003 0.00000 -0.00003 2.05383 R8 3.26792 -0.00001 0.00004 -0.00002 0.00001 3.26793 R9 2.08080 0.00001 0.00006 -0.00001 0.00005 2.08085 R10 2.85946 -0.00002 -0.00008 0.00003 -0.00005 2.85940 R11 2.28644 0.00002 0.00001 0.00001 0.00003 2.28646 R12 2.10159 0.00001 0.00015 -0.00003 0.00012 2.10171 R13 2.10033 0.00002 -0.00004 0.00006 0.00002 2.10035 A1 1.98507 -0.00001 -0.00010 -0.00001 -0.00012 1.98496 A2 2.11203 -0.00001 -0.00008 0.00001 -0.00007 2.11196 A3 2.18599 0.00001 0.00018 0.00001 0.00019 2.18618 A4 1.88517 -0.00001 -0.00003 -0.00001 -0.00005 1.88512 A5 1.90055 0.00000 -0.00007 -0.00008 -0.00015 1.90041 A6 2.02059 0.00000 0.00011 0.00001 0.00012 2.02072 A7 1.83452 0.00000 -0.00002 -0.00002 -0.00004 1.83449 A8 1.90004 0.00001 -0.00008 0.00008 0.00000 1.90005 A9 1.91370 0.00000 0.00008 0.00001 0.00009 1.91379 A10 2.21610 0.00001 0.00008 0.00002 0.00010 2.21620 A11 2.09558 0.00000 -0.00001 -0.00003 -0.00004 2.09554 A12 1.97151 0.00000 -0.00007 0.00001 -0.00006 1.97145 A13 2.02919 0.00001 0.00005 0.00002 0.00007 2.02926 A14 2.13129 -0.00001 -0.00002 -0.00004 -0.00007 2.13123 A15 2.12268 0.00000 -0.00003 0.00003 0.00000 2.12268 A16 1.97718 0.00000 0.00025 -0.00004 0.00021 1.97739 A17 1.92212 0.00001 0.00000 0.00005 0.00004 1.92217 A18 1.93688 0.00000 -0.00001 0.00001 0.00000 1.93688 A19 1.89261 -0.00001 -0.00027 0.00011 -0.00015 1.89245 A20 1.91490 0.00000 0.00004 -0.00002 0.00003 1.91492 A21 1.81253 -0.00001 -0.00005 -0.00012 -0.00017 1.81237 D1 1.18956 -0.00001 -0.00378 -0.00091 -0.00469 1.18487 D2 -0.79386 0.00000 -0.00370 -0.00085 -0.00455 -0.79841 D3 -2.95887 0.00000 -0.00383 -0.00081 -0.00464 -2.96351 D4 -1.93707 -0.00001 -0.00398 -0.00097 -0.00495 -1.94202 D5 2.36269 0.00000 -0.00390 -0.00090 -0.00481 2.35789 D6 0.19768 -0.00001 -0.00403 -0.00086 -0.00489 0.19278 D7 -3.13431 -0.00002 -0.00033 -0.00004 -0.00037 -3.13468 D8 0.00589 -0.00001 -0.00011 -0.00020 -0.00031 0.00557 D9 -0.00870 -0.00002 -0.00012 0.00002 -0.00009 -0.00879 D10 3.13150 0.00000 0.00010 -0.00014 -0.00004 3.13146 D11 1.11914 0.00000 0.00169 0.00030 0.00199 1.12113 D12 -3.04117 0.00000 0.00151 0.00046 0.00197 -3.03919 D13 -1.04399 0.00000 0.00145 0.00035 0.00180 -1.04220 D14 -3.03720 0.00000 0.00166 0.00036 0.00202 -3.03518 D15 -0.91432 0.00000 0.00149 0.00051 0.00200 -0.91232 D16 1.08285 -0.00001 0.00142 0.00040 0.00182 1.08467 D17 -1.03902 0.00000 0.00163 0.00039 0.00202 -1.03700 D18 1.08386 0.00000 0.00146 0.00055 0.00201 1.08586 D19 3.08103 0.00000 0.00139 0.00043 0.00183 3.08286 D20 0.30426 0.00000 -0.00282 -0.00015 -0.00297 0.30128 D21 -1.83509 -0.00001 -0.00279 -0.00027 -0.00306 -1.83815 D22 2.47935 0.00000 -0.00262 -0.00018 -0.00280 2.47655 D23 -2.84381 0.00000 -0.00278 -0.00004 -0.00283 -2.84663 D24 1.30004 -0.00001 -0.00275 -0.00016 -0.00291 1.29712 D25 -0.66871 0.00001 -0.00258 -0.00007 -0.00265 -0.67136 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009732 0.001800 NO RMS Displacement 0.002479 0.001200 NO Predicted change in Energy=-9.405060D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061389 -1.225468 0.265171 2 1 0 -0.271560 -2.110081 0.819537 3 6 0 1.544111 -1.170949 0.050151 4 1 0 1.821634 -1.994308 -0.648910 5 1 0 2.056166 -1.417808 1.006927 6 6 0 -0.812816 -0.319538 -0.170847 7 1 0 -0.592171 0.584915 -0.731650 8 6 0 1.895106 1.313369 0.446181 9 1 0 1.675984 1.059875 1.495101 10 6 0 2.087879 0.147110 -0.498407 11 1 0 3.173303 0.050449 -0.720777 12 1 0 1.634477 0.384711 -1.484974 13 8 0 1.984517 2.458710 0.066491 14 17 0 -2.501269 -0.524248 0.141801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095772 0.000000 3 C 1.499223 2.184167 0.000000 4 H 2.127234 2.559531 1.115179 0.000000 5 H 2.136897 2.435706 1.112906 1.768941 0.000000 6 C 1.332312 2.116569 2.515719 3.158120 3.290046 7 H 2.167551 3.126015 2.873668 3.533510 3.747964 8 C 3.137033 4.068642 2.540054 3.485017 2.792795 9 H 3.056540 3.781262 2.661174 3.734439 2.553775 10 C 2.563920 3.521199 1.527704 2.163148 2.171637 11 H 3.504863 4.348280 2.177249 2.452184 2.527595 12 H 2.851366 3.894577 2.187430 2.528589 3.104266 13 O 4.160656 5.150807 3.656316 4.513059 3.989605 14 Cl 2.659727 2.818829 4.097770 4.633983 4.724098 6 7 8 9 10 6 C 0.000000 7 H 1.086838 0.000000 8 C 3.221792 2.846836 0.000000 9 H 3.297315 3.213804 1.101139 0.000000 10 C 2.956194 2.725572 1.513131 2.230891 0.000000 11 H 4.040848 3.803231 2.142555 2.858500 1.112177 12 H 2.865683 2.359140 2.158632 3.055882 1.111459 13 O 3.949691 3.284426 1.209944 2.023081 2.381866 14 Cl 1.729315 2.374408 4.774683 4.668010 4.681973 11 12 13 14 11 H 0.000000 12 H 1.750347 0.000000 13 O 2.798700 2.613626 0.000000 14 Cl 5.768457 4.536188 5.387577 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 -0.581934 1.075390 -0.242666 2 1 0 -1.238194 1.746015 -0.808616 3 6 0 0.816392 1.592172 -0.083641 4 1 0 0.779733 2.487238 0.580541 5 1 0 1.173071 1.974408 -1.066105 6 6 0 -1.037874 -0.074462 0.252325 7 1 0 -0.477901 -0.805483 0.829608 8 6 0 2.069867 -0.590938 -0.422320 9 1 0 1.744986 -0.481717 -1.468757 10 6 0 1.831381 0.599576 0.480657 11 1 0 2.805058 1.106930 0.658087 12 1 0 1.526238 0.249216 1.490348 13 8 0 2.594838 -1.601718 -0.014039 14 17 0 -2.685805 -0.533723 -0.000525 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7996217 0.9963254 0.8258363 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 178.8567114641 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000008 -0.000207 Ang= -0.02 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) = -0.528382247337E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9976 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 -0.000003128 -0.000000763 -0.000004542 2 1 0.000002604 0.000004822 0.000004354 3 6 0.000011538 0.000019768 -0.000000254 4 1 -0.000002089 -0.000003114 0.000000481 5 1 0.000001287 0.000001342 -0.000003046 6 6 -0.000001973 -0.000004541 -0.000015418 7 1 -0.000001601 0.000003089 0.000013794 8 6 0.000004580 -0.000024134 -0.000005322 9 1 -0.000002971 0.000002341 -0.000000498 10 6 -0.000004769 -0.000010117 0.000038553 11 1 -0.000008439 0.000004055 -0.000009643 12 1 0.000005410 0.000001274 -0.000017198 13 8 -0.000001334 0.000004850 -0.000001567 14 17 0.000000886 0.000001128 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038553 RMS 0.000009624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022980 RMS 0.000005650 Search for a local minimum. Step number 15 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.12D-07 DEPred=-9.41D-10 R= 1.20D+02 Trust test= 1.20D+02 RLast= 1.48D-02 DXMaxT set to 1.16D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00012 0.00045 0.00332 0.01826 0.02337 Eigenvalues --- 0.03762 0.03971 0.04610 0.05173 0.05322 Eigenvalues --- 0.05558 0.09624 0.10009 0.12805 0.13239 Eigenvalues --- 0.16039 0.16124 0.16203 0.21543 0.22122 Eigenvalues --- 0.22339 0.22821 0.27256 0.30661 0.30677 Eigenvalues --- 0.32257 0.32355 0.32657 0.32849 0.33734 Eigenvalues --- 0.34138 0.34841 0.37185 0.40163 0.68096 Eigenvalues --- 1.02399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.08803554D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34865 -0.01145 -1.40656 1.12116 -0.05180 Iteration 1 RMS(Cart)= 0.00104785 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07071 0.00000 0.00000 0.00001 0.00001 2.07072 R2 2.83312 0.00000 -0.00001 0.00002 0.00001 2.83313 R3 2.51770 0.00000 -0.00003 0.00004 0.00001 2.51771 R4 2.10738 0.00000 0.00002 0.00000 0.00001 2.10740 R5 2.10309 0.00000 -0.00001 0.00001 0.00000 2.10309 R6 2.88694 -0.00002 -0.00007 -0.00002 -0.00009 2.88685 R7 2.05383 0.00000 -0.00002 0.00000 -0.00002 2.05381 R8 3.26793 0.00000 0.00000 0.00002 0.00001 3.26795 R9 2.08085 0.00000 0.00002 -0.00001 0.00001 2.08086 R10 2.85940 -0.00002 -0.00006 0.00000 -0.00007 2.85934 R11 2.28646 0.00000 0.00001 0.00000 0.00001 2.28648 R12 2.10171 -0.00001 0.00004 -0.00003 0.00001 2.10172 R13 2.10035 0.00001 0.00002 0.00003 0.00005 2.10040 A1 1.98496 0.00000 -0.00005 -0.00003 -0.00007 1.98488 A2 2.11196 0.00000 -0.00003 0.00001 -0.00003 2.11193 A3 2.18618 0.00000 0.00008 0.00002 0.00010 2.18628 A4 1.88512 0.00000 -0.00005 0.00001 -0.00004 1.88509 A5 1.90041 0.00000 -0.00003 0.00000 -0.00003 1.90038 A6 2.02072 0.00000 0.00004 0.00001 0.00005 2.02077 A7 1.83449 0.00000 -0.00002 0.00000 -0.00002 1.83447 A8 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A9 1.91379 0.00000 0.00004 -0.00002 0.00002 1.91381 A10 2.21620 0.00000 0.00004 0.00001 0.00005 2.21625 A11 2.09554 0.00000 -0.00002 0.00001 -0.00001 2.09553 A12 1.97145 0.00000 -0.00003 -0.00001 -0.00004 1.97141 A13 2.02926 0.00000 0.00004 -0.00001 0.00003 2.02930 A14 2.13123 0.00000 -0.00004 0.00000 -0.00004 2.13119 A15 2.12268 0.00000 0.00000 0.00001 0.00001 2.12269 A16 1.97739 -0.00001 0.00007 -0.00004 0.00003 1.97742 A17 1.92217 0.00001 0.00003 0.00002 0.00005 1.92222 A18 1.93688 0.00000 0.00002 0.00000 0.00002 1.93690 A19 1.89245 0.00000 -0.00006 0.00006 0.00001 1.89246 A20 1.91492 0.00000 0.00004 0.00001 0.00005 1.91497 A21 1.81237 -0.00001 -0.00012 -0.00005 -0.00017 1.81220 D1 1.18487 0.00000 -0.00163 -0.00038 -0.00201 1.18286 D2 -0.79841 0.00000 -0.00157 -0.00039 -0.00196 -0.80036 D3 -2.96351 0.00000 -0.00164 -0.00037 -0.00200 -2.96551 D4 -1.94202 0.00000 -0.00172 -0.00044 -0.00216 -1.94418 D5 2.35789 0.00000 -0.00166 -0.00045 -0.00211 2.35578 D6 0.19278 0.00000 -0.00173 -0.00043 -0.00215 0.19063 D7 -3.13468 -0.00001 -0.00038 0.00001 -0.00037 -3.13505 D8 0.00557 0.00000 -0.00021 0.00005 -0.00015 0.00542 D9 -0.00879 -0.00001 -0.00028 0.00008 -0.00020 -0.00900 D10 3.13146 0.00000 -0.00011 0.00012 0.00001 3.13147 D11 1.12113 0.00000 0.00065 0.00000 0.00065 1.12178 D12 -3.03919 0.00000 0.00065 0.00007 0.00071 -3.03848 D13 -1.04220 0.00000 0.00053 0.00002 0.00055 -1.04165 D14 -3.03518 0.00000 0.00062 0.00002 0.00064 -3.03455 D15 -0.91232 0.00000 0.00062 0.00009 0.00070 -0.91162 D16 1.08467 0.00000 0.00050 0.00004 0.00054 1.08521 D17 -1.03700 0.00000 0.00062 0.00001 0.00063 -1.03637 D18 1.08586 0.00000 0.00062 0.00007 0.00070 1.08656 D19 3.08286 0.00000 0.00050 0.00003 0.00053 3.08339 D20 0.30128 0.00000 -0.00094 0.00030 -0.00064 0.30064 D21 -1.83815 -0.00001 -0.00099 0.00026 -0.00073 -1.83888 D22 2.47655 0.00000 -0.00084 0.00027 -0.00056 2.47599 D23 -2.84663 0.00000 -0.00086 0.00030 -0.00056 -2.84719 D24 1.29712 0.00000 -0.00091 0.00025 -0.00065 1.29647 D25 -0.67136 0.00000 -0.00075 0.00027 -0.00048 -0.67185 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004566 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-1.458889D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061340 -1.225793 0.264702 2 1 0 -0.271754 -2.111265 0.817617 3 6 0 1.544160 -1.170920 0.050409 4 1 0 1.822260 -1.994563 -0.648100 5 1 0 2.055777 -1.417195 1.007572 6 6 0 -0.812783 -0.319222 -0.170158 7 1 0 -0.592048 0.586265 -0.729233 8 6 0 1.895097 1.313474 0.445717 9 1 0 1.675398 1.060326 1.494605 10 6 0 2.087854 0.146966 -0.498509 11 1 0 3.173264 0.050312 -0.720971 12 1 0 1.634486 0.384254 -1.485197 13 8 0 1.985039 2.458709 0.065808 14 17 0 -2.501339 -0.524609 0.141535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095777 0.000000 3 C 1.499229 2.184124 0.000000 4 H 2.127217 2.558679 1.115187 0.000000 5 H 2.136883 2.436230 1.112908 1.768936 0.000000 6 C 1.332316 2.116561 2.515795 3.158900 3.289564 7 H 2.167574 3.126020 2.873835 3.534987 3.747175 8 C 3.137405 4.069692 2.540008 3.484946 2.792500 9 H 3.056826 3.782685 2.661088 3.734314 2.553429 10 C 2.563925 3.521298 1.527658 2.163114 2.171614 11 H 3.504863 4.348311 2.177249 2.451945 2.527887 12 H 2.851173 3.894139 2.187422 2.528787 3.104288 13 O 4.161217 5.151989 3.656340 4.513069 3.989305 14 Cl 2.659728 2.818797 4.097815 4.634414 4.723774 6 7 8 9 10 6 C 0.000000 7 H 1.086829 0.000000 8 C 3.221431 2.845212 0.000000 9 H 3.296307 3.211152 1.101144 0.000000 10 C 2.956153 2.725452 1.513096 2.230886 0.000000 11 H 4.040857 3.803273 2.142534 2.858761 1.112181 12 H 2.865892 2.360030 2.158656 3.055809 1.111486 13 O 3.949733 3.283217 1.209951 2.023070 2.381844 14 Cl 1.729322 2.374378 4.774906 4.667756 4.682025 11 12 13 14 11 H 0.000000 12 H 1.750256 0.000000 13 O 2.798443 2.613784 0.000000 14 Cl 5.768498 4.536225 5.388275 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 -0.582202 1.075570 -0.242154 2 1 0 -1.238969 1.747028 -0.806537 3 6 0 0.816292 1.592129 -0.083830 4 1 0 0.779997 2.487543 0.579916 5 1 0 1.172699 1.973833 -1.066602 6 6 0 -1.037730 -0.075010 0.251532 7 1 0 -0.477235 -0.807069 0.826972 8 6 0 2.069937 -0.590880 -0.422191 9 1 0 1.744595 -0.482055 -1.468532 10 6 0 1.831269 0.599679 0.480619 11 1 0 2.804901 1.107083 0.658180 12 1 0 1.526120 0.249437 1.490380 13 8 0 2.595472 -1.601372 -0.013901 14 17 0 -2.685958 -0.533750 -0.000378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8002741 0.9962089 0.8257411 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 178.8563943062 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\Unsaturated-Aldehyde-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000008 -0.000038 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) = -0.528382428190E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9976 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 -0.000003819 0.000003818 -0.000001771 2 1 0.000000459 0.000001298 -0.000000429 3 6 -0.000003071 0.000000672 -0.000000115 4 1 -0.000001236 -0.000000918 0.000000820 5 1 0.000000368 -0.000000885 0.000000635 6 6 0.000004483 -0.000004076 0.000000193 7 1 0.000000151 -0.000000976 0.000001860 8 6 -0.000002540 -0.000003546 0.000000103 9 1 0.000000148 0.000000889 -0.000000629 10 6 0.000006885 -0.000000113 0.000009911 11 1 -0.000005011 0.000000897 -0.000004284 12 1 0.000001524 0.000001608 -0.000006533 13 8 -0.000000142 0.000001511 0.000000093 14 17 0.000001800 -0.000000180 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009911 RMS 0.000002900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008499 RMS 0.000001924 Search for a local minimum. Step number 16 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -1.81D-08 DEPred=-1.46D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.64D-03 DXMaxT set to 1.16D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00044 0.00321 0.01793 0.02016 Eigenvalues --- 0.03794 0.04052 0.04547 0.04742 0.05229 Eigenvalues --- 0.05558 0.09669 0.09991 0.13061 0.13220 Eigenvalues --- 0.16035 0.16082 0.16207 0.21853 0.22206 Eigenvalues --- 0.22417 0.22693 0.27380 0.30697 0.31116 Eigenvalues --- 0.32308 0.32327 0.32613 0.32889 0.33650 Eigenvalues --- 0.34121 0.34688 0.36969 0.39998 0.68294 Eigenvalues --- 1.02311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.06095127D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.14496 -0.09138 -0.32428 0.62561 -0.35491 Iteration 1 RMS(Cart)= 0.00019544 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R2 2.83313 0.00000 0.00000 -0.00001 -0.00001 2.83313 R3 2.51771 -0.00001 0.00000 -0.00002 -0.00001 2.51770 R4 2.10740 0.00000 0.00001 -0.00001 0.00000 2.10740 R5 2.10309 0.00000 0.00000 0.00001 0.00000 2.10310 R6 2.88685 0.00000 0.00000 0.00000 0.00000 2.88686 R7 2.05381 0.00000 0.00000 0.00000 0.00000 2.05380 R8 3.26795 0.00000 0.00000 0.00000 0.00000 3.26794 R9 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 R10 2.85934 0.00000 0.00000 0.00000 -0.00001 2.85933 R11 2.28648 0.00000 0.00000 0.00000 0.00000 2.28648 R12 2.10172 0.00000 -0.00001 -0.00001 -0.00002 2.10170 R13 2.10040 0.00001 0.00002 0.00001 0.00002 2.10043 A1 1.98488 0.00000 -0.00001 0.00000 0.00000 1.98488 A2 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A3 2.18628 0.00000 0.00001 0.00000 0.00000 2.18629 A4 1.88509 0.00000 -0.00001 0.00000 -0.00001 1.88507 A5 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A6 2.02077 0.00000 0.00000 0.00000 0.00000 2.02077 A7 1.83447 0.00000 0.00000 0.00000 0.00000 1.83446 A8 1.90005 0.00000 0.00001 0.00000 0.00001 1.90006 A9 1.91381 0.00000 0.00000 0.00001 0.00001 1.91382 A10 2.21625 0.00000 0.00000 0.00000 0.00001 2.21625 A11 2.09553 0.00000 0.00000 -0.00001 -0.00001 2.09552 A12 1.97141 0.00000 0.00000 0.00000 0.00000 1.97141 A13 2.02930 0.00000 0.00000 0.00000 0.00000 2.02930 A14 2.13119 0.00000 -0.00001 0.00000 -0.00001 2.13118 A15 2.12269 0.00000 0.00001 0.00000 0.00001 2.12269 A16 1.97742 0.00000 -0.00002 0.00000 -0.00002 1.97740 A17 1.92222 0.00000 0.00002 0.00001 0.00003 1.92225 A18 1.93690 0.00000 0.00001 0.00000 0.00001 1.93690 A19 1.89246 0.00000 0.00002 0.00001 0.00003 1.89249 A20 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A21 1.81220 0.00000 -0.00004 -0.00002 -0.00005 1.81214 D1 1.18286 0.00000 -0.00006 -0.00012 -0.00018 1.18267 D2 -0.80036 0.00000 -0.00005 -0.00012 -0.00017 -0.80053 D3 -2.96551 0.00000 -0.00006 -0.00012 -0.00018 -2.96569 D4 -1.94418 0.00000 -0.00008 -0.00011 -0.00019 -1.94437 D5 2.35578 0.00000 -0.00007 -0.00011 -0.00017 2.35561 D6 0.19063 0.00000 -0.00007 -0.00011 -0.00018 0.19045 D7 -3.13505 0.00000 -0.00008 0.00004 -0.00004 -3.13509 D8 0.00542 0.00000 -0.00005 0.00004 -0.00001 0.00541 D9 -0.00900 0.00000 -0.00007 0.00003 -0.00003 -0.00903 D10 3.13147 0.00000 -0.00003 0.00003 -0.00001 3.13147 D11 1.12178 0.00000 -0.00005 -0.00002 -0.00007 1.12171 D12 -3.03848 0.00000 -0.00003 0.00000 -0.00003 -3.03851 D13 -1.04165 0.00000 -0.00006 -0.00001 -0.00007 -1.04172 D14 -3.03455 0.00000 -0.00006 -0.00002 -0.00008 -3.03463 D15 -0.91162 0.00000 -0.00003 -0.00001 -0.00004 -0.91165 D16 1.08521 0.00000 -0.00006 -0.00002 -0.00008 1.08513 D17 -1.03637 0.00000 -0.00005 -0.00002 -0.00008 -1.03645 D18 1.08656 0.00000 -0.00003 0.00000 -0.00003 1.08653 D19 3.08339 0.00000 -0.00006 -0.00002 -0.00008 3.08331 D20 0.30064 0.00000 0.00031 0.00015 0.00046 0.30111 D21 -1.83888 0.00000 0.00029 0.00013 0.00042 -1.83846 D22 2.47599 0.00000 0.00032 0.00015 0.00047 2.47646 D23 -2.84719 0.00000 0.00033 0.00014 0.00046 -2.84673 D24 1.29647 0.00000 0.00030 0.00012 0.00042 1.29689 D25 -0.67185 0.00000 0.00033 0.00013 0.00046 -0.67138 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-7.081354D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4992 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3323 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1152 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1129 -DE/DX = 0.0 ! ! R6 R(3,10) 1.5277 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,14) 1.7293 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1011 -DE/DX = 0.0 ! ! R10 R(8,10) 1.5131 -DE/DX = 0.0 ! ! R11 R(8,13) 1.21 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1122 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1115 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.7253 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.0047 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2647 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.0076 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.8837 -DE/DX = 0.0 ! ! A6 A(1,3,10) 115.7814 -DE/DX = 0.0 ! ! A7 A(4,3,5) 105.1073 -DE/DX = 0.0 ! ! A8 A(4,3,10) 108.8648 -DE/DX = 0.0 ! ! A9 A(5,3,10) 109.6532 -DE/DX = 0.0 ! ! A10 A(1,6,7) 126.9816 -DE/DX = 0.0 ! ! A11 A(1,6,14) 120.065 -DE/DX = 0.0 ! ! A12 A(7,6,14) 112.9533 -DE/DX = 0.0 ! ! A13 A(9,8,10) 116.27 -DE/DX = 0.0 ! ! A14 A(9,8,13) 122.108 -DE/DX = 0.0 ! ! A15 A(10,8,13) 121.621 -DE/DX = 0.0 ! ! A16 A(3,10,8) 113.2979 -DE/DX = 0.0 ! ! A17 A(3,10,11) 110.135 -DE/DX = 0.0 ! ! A18 A(3,10,12) 110.9761 -DE/DX = 0.0 ! ! A19 A(8,10,11) 108.43 -DE/DX = 0.0 ! ! A20 A(8,10,12) 109.7198 -DE/DX = 0.0 ! ! A21 A(11,10,12) 103.8312 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 67.7727 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -45.8575 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -169.9114 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -111.3936 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 134.9762 -DE/DX = 0.0 ! ! D6 D(6,1,3,10) 10.9223 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -179.6249 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) 0.3106 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -0.5154 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 179.4201 -DE/DX = 0.0 ! ! D11 D(1,3,10,8) 64.2732 -DE/DX = 0.0 ! ! D12 D(1,3,10,11) -174.092 -DE/DX = 0.0 ! ! D13 D(1,3,10,12) -59.6821 -DE/DX = 0.0 ! ! D14 D(4,3,10,8) -173.8667 -DE/DX = 0.0 ! ! D15 D(4,3,10,11) -52.2318 -DE/DX = 0.0 ! ! D16 D(4,3,10,12) 62.1781 -DE/DX = 0.0 ! ! D17 D(5,3,10,8) -59.3797 -DE/DX = 0.0 ! ! D18 D(5,3,10,11) 62.2552 -DE/DX = 0.0 ! ! D19 D(5,3,10,12) 176.665 -DE/DX = 0.0 ! ! D20 D(9,8,10,3) 17.2255 -DE/DX = 0.0 ! ! D21 D(9,8,10,11) -105.3599 -DE/DX = 0.0 ! ! D22 D(9,8,10,12) 141.8639 -DE/DX = 0.0 ! ! D23 D(13,8,10,3) -163.1323 -DE/DX = 0.0 ! ! D24 D(13,8,10,11) 74.2823 -DE/DX = 0.0 ! ! D25 D(13,8,10,12) -38.4939 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061340 -1.225793 0.264702 2 1 0 -0.271754 -2.111265 0.817617 3 6 0 1.544160 -1.170920 0.050409 4 1 0 1.822260 -1.994563 -0.648100 5 1 0 2.055777 -1.417195 1.007572 6 6 0 -0.812783 -0.319222 -0.170158 7 1 0 -0.592048 0.586265 -0.729233 8 6 0 1.895097 1.313474 0.445717 9 1 0 1.675398 1.060326 1.494605 10 6 0 2.087854 0.146966 -0.498509 11 1 0 3.173264 0.050312 -0.720971 12 1 0 1.634486 0.384254 -1.485197 13 8 0 1.985039 2.458709 0.065808 14 17 0 -2.501339 -0.524609 0.141535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095777 0.000000 3 C 1.499229 2.184124 0.000000 4 H 2.127217 2.558679 1.115187 0.000000 5 H 2.136883 2.436230 1.112908 1.768936 0.000000 6 C 1.332316 2.116561 2.515795 3.158900 3.289564 7 H 2.167574 3.126020 2.873835 3.534987 3.747175 8 C 3.137405 4.069692 2.540008 3.484946 2.792500 9 H 3.056826 3.782685 2.661088 3.734314 2.553429 10 C 2.563925 3.521298 1.527658 2.163114 2.171614 11 H 3.504863 4.348311 2.177249 2.451945 2.527887 12 H 2.851173 3.894139 2.187422 2.528787 3.104288 13 O 4.161217 5.151989 3.656340 4.513069 3.989305 14 Cl 2.659728 2.818797 4.097815 4.634414 4.723774 6 7 8 9 10 6 C 0.000000 7 H 1.086829 0.000000 8 C 3.221431 2.845212 0.000000 9 H 3.296307 3.211152 1.101144 0.000000 10 C 2.956153 2.725452 1.513096 2.230886 0.000000 11 H 4.040857 3.803273 2.142534 2.858761 1.112181 12 H 2.865892 2.360030 2.158656 3.055809 1.111486 13 O 3.949733 3.283217 1.209951 2.023070 2.381844 14 Cl 1.729322 2.374378 4.774906 4.667756 4.682025 11 12 13 14 11 H 0.000000 12 H 1.750256 0.000000 13 O 2.798443 2.613784 0.000000 14 Cl 5.768498 4.536225 5.388275 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 -0.582202 1.075570 -0.242154 2 1 0 -1.238969 1.747028 -0.806537 3 6 0 0.816292 1.592129 -0.083830 4 1 0 0.779997 2.487543 0.579916 5 1 0 1.172699 1.973833 -1.066602 6 6 0 -1.037730 -0.075010 0.251532 7 1 0 -0.477235 -0.807069 0.826972 8 6 0 2.069937 -0.590880 -0.422191 9 1 0 1.744595 -0.482055 -1.468532 10 6 0 1.831269 0.599679 0.480619 11 1 0 2.804901 1.107083 0.658180 12 1 0 1.526120 0.249437 1.490380 13 8 0 2.595472 -1.601372 -0.013901 14 17 0 -2.685958 -0.533750 -0.000378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8002741 0.9962089 0.8257411 ********************************************************************** 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 -- -1.17720 -1.08043 -1.00865 -0.94076 -0.87064 Alpha occ. eigenvalues -- -0.79086 -0.72239 -0.63316 -0.60714 -0.59132 Alpha occ. eigenvalues -- -0.56285 -0.55267 -0.51933 -0.50609 -0.47649 Alpha occ. eigenvalues -- -0.46437 -0.46000 -0.40512 -0.38010 -0.36658 Alpha virt. eigenvalues -- 0.00822 0.01244 0.03106 0.10776 0.11777 Alpha virt. eigenvalues -- 0.13561 0.15841 0.17071 0.17284 0.17910 Alpha virt. eigenvalues -- 0.18015 0.18326 0.20251 0.20479 0.21124 Alpha virt. eigenvalues -- 3.24138 3.24194 3.24267 3.25640 3.25653 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17720 -1.08043 -1.00865 -0.94076 -0.87064 1 1 C 1S 0.02777 0.45330 0.19532 -0.39249 -0.01382 2 1PX 0.01144 0.07065 -0.14919 0.00799 0.18425 3 1PY -0.00707 -0.05705 -0.13460 0.01651 0.24925 4 1PZ 0.00426 0.05011 0.03299 -0.01649 -0.06254 5 2 H 1S 0.00724 0.15860 0.08224 -0.16951 0.03496 6 3 C 1S 0.04438 0.46501 -0.22671 -0.09300 0.43380 7 1PX 0.01171 -0.03248 -0.11318 0.19372 -0.03454 8 1PY -0.02335 -0.08424 0.02030 -0.03626 0.14472 9 1PZ 0.00302 0.01710 -0.02107 0.03979 -0.03213 10 4 H 1S 0.01386 0.18208 -0.09671 -0.04637 0.24493 11 5 H 1S 0.01940 0.18448 -0.10654 -0.03249 0.22735 12 6 C 1S 0.02398 0.35030 0.41557 -0.14403 -0.34368 13 1PX 0.01069 0.06267 -0.08564 -0.14117 -0.06484 14 1PY 0.00392 0.11149 0.03340 -0.16903 -0.02015 15 1PZ -0.00113 -0.04415 -0.04270 0.04556 0.00045 16 7 H 1S 0.01781 0.13490 0.13527 -0.03384 -0.17797 17 8 C 1S 0.47456 0.10753 -0.14154 0.20342 -0.27387 18 1PX 0.13735 -0.07866 0.04624 -0.04654 0.06726 19 1PY -0.25447 0.16778 -0.14942 0.17177 -0.14993 20 1PZ 0.12202 0.01408 -0.02194 0.02766 0.00352 21 9 H 1S 0.12822 0.06775 -0.06753 0.08939 -0.13780 22 10 C 1S 0.14740 0.36652 -0.33709 0.32570 -0.14073 23 1PX 0.02371 -0.08515 0.00528 0.07015 -0.09510 24 1PY -0.08393 0.04732 -0.02174 -0.05717 0.20882 25 1PZ -0.03237 -0.05328 0.04344 -0.02620 0.01379 26 11 H 1S 0.05824 0.13603 -0.14869 0.15861 -0.05195 27 12 H 1S 0.06495 0.14842 -0.12257 0.12674 -0.07903 28 13 O 1S 0.70584 -0.18004 0.14253 -0.18944 0.24556 29 1PX -0.14900 0.00406 0.00273 -0.01360 0.04620 30 1PY 0.28921 -0.00536 -0.02580 0.05795 -0.09781 31 1PZ -0.11172 0.02485 -0.01532 0.01290 0.01051 32 14 Cl 1S 0.00453 0.15897 0.60025 0.64266 0.36243 33 1PX 0.00459 0.09554 0.19247 0.02393 -0.11567 34 1PY 0.00127 0.03957 0.06499 -0.01674 -0.03363 35 1PZ 0.00047 0.00724 0.02333 0.01586 -0.01541 36 1D 0 -0.00095 -0.01205 -0.01203 0.00634 0.00904 37 1D+1 0.00022 0.00225 0.00421 0.00135 -0.00463 38 1D-1 0.00000 -0.00024 0.00041 0.00093 -0.00084 39 1D+2 0.00133 0.01300 0.01521 -0.00315 -0.01413 40 1D-2 0.00075 0.01498 0.01324 -0.01088 -0.00773 6 7 8 9 10 O O O O O Eigenvalues -- -0.79086 -0.72239 -0.63316 -0.60714 -0.59132 1 1 C 1S 0.15293 -0.32786 0.05838 -0.01955 -0.00241 2 1PX 0.02906 0.17961 0.34719 0.07081 -0.08197 3 1PY 0.13173 -0.13220 -0.05697 0.23318 0.16363 4 1PZ -0.09570 0.12048 0.15155 -0.11565 0.10600 5 2 H 1S 0.13316 -0.30048 -0.17933 0.09937 0.06332 6 3 C 1S 0.02817 0.22640 -0.00348 0.04310 -0.00766 7 1PX -0.14670 0.13993 -0.27072 -0.17074 -0.14055 8 1PY 0.03582 0.08442 -0.26516 0.19035 0.26768 9 1PZ -0.16038 -0.01403 0.11334 -0.20509 0.37882 10 4 H 1S -0.02412 0.13473 -0.09493 0.04491 0.30273 11 5 H 1S 0.07916 0.15669 -0.18982 0.14603 -0.19933 12 6 C 1S -0.18570 0.28298 -0.08615 0.04790 -0.00380 13 1PX -0.01596 0.04566 0.35154 -0.07759 -0.08543 14 1PY 0.08511 -0.32777 -0.00575 -0.27479 -0.00493 15 1PZ -0.07035 0.18803 0.11599 0.12392 0.10752 16 7 H 1S -0.14885 0.33407 0.11563 0.17014 0.01956 17 8 C 1S 0.41256 0.05469 0.00232 0.04361 0.03155 18 1PX -0.08629 -0.05587 -0.16227 0.07204 0.04077 19 1PY 0.03499 -0.08147 -0.04922 0.07337 -0.28356 20 1PZ -0.28147 -0.21113 0.12387 0.43350 -0.08849 21 9 H 1S 0.35444 0.15365 -0.04887 -0.26467 0.02220 22 10 C 1S -0.29379 -0.17830 -0.02243 -0.09341 -0.03045 23 1PX -0.01769 -0.14576 -0.30552 0.10865 -0.00419 24 1PY -0.13098 0.13424 -0.21544 -0.31904 0.05727 25 1PZ -0.23440 -0.12856 0.08621 -0.05867 0.42028 26 11 H 1S -0.19786 -0.13193 -0.23828 -0.08826 0.04786 27 12 H 1S -0.23113 -0.14073 0.13973 -0.03122 0.22646 28 13 O 1S -0.29431 -0.00845 -0.01843 -0.16574 -0.27614 29 1PX -0.10387 -0.04058 -0.16235 -0.07773 -0.21605 30 1PY 0.13998 -0.04279 -0.02357 0.32768 0.22300 31 1PZ -0.18381 -0.12714 0.09496 0.27135 -0.24678 32 14 Cl 1S 0.10604 -0.11552 0.14839 -0.05423 -0.02047 33 1PX -0.09016 0.17660 -0.32540 0.16031 0.04937 34 1PY -0.00104 -0.05574 -0.15273 -0.04870 0.02680 35 1PZ -0.03071 0.08320 -0.01388 0.07495 0.05158 36 1D 0 0.00310 -0.00325 0.00568 -0.00142 -0.00020 37 1D+1 -0.00605 0.01201 0.00129 0.00548 0.00370 38 1D-1 -0.00165 0.00295 0.00073 -0.00040 0.00107 39 1D+2 -0.00908 0.01780 -0.00344 0.00600 -0.00083 40 1D-2 0.00050 -0.00828 -0.00943 -0.00417 0.00128 11 12 13 14 15 O O O O O Eigenvalues -- -0.56285 -0.55267 -0.51933 -0.50609 -0.47649 1 1 C 1S 0.02478 0.10375 -0.02614 -0.01512 -0.07598 2 1PX 0.10658 0.11200 0.02052 -0.19112 0.09347 3 1PY -0.18609 0.33284 0.12074 -0.00730 -0.24168 4 1PZ 0.19001 -0.16200 0.20639 0.15408 -0.01824 5 2 H 1S -0.18118 0.21420 -0.04957 0.01656 -0.19771 6 3 C 1S 0.00871 -0.10728 0.04481 -0.06580 0.00659 7 1PX -0.05416 -0.25138 -0.14492 0.00489 -0.11035 8 1PY 0.08584 -0.05358 0.00894 0.42616 0.30432 9 1PZ 0.02253 -0.07979 0.38225 0.08744 -0.24689 10 4 H 1S 0.06112 -0.11096 0.20092 0.26445 0.08470 11 5 H 1S -0.00490 -0.06837 -0.26048 0.02114 0.23723 12 6 C 1S 0.03746 -0.01684 -0.02201 0.04294 0.02733 13 1PX 0.28192 0.10353 -0.25314 0.19520 0.00994 14 1PY 0.14223 -0.33009 0.08149 0.12483 0.05938 15 1PZ 0.05160 0.20650 0.08978 0.16347 -0.24996 16 7 H 1S 0.04295 0.26245 -0.11144 0.09709 -0.10450 17 8 C 1S -0.00126 -0.01646 0.09579 0.08386 0.02597 18 1PX 0.41484 0.07566 0.08787 -0.25915 0.01859 19 1PY 0.06798 0.11535 0.30649 0.13011 0.08435 20 1PZ 0.01226 -0.26679 -0.01367 0.02233 -0.10252 21 9 H 1S -0.09906 0.17657 0.06880 0.11404 0.12073 22 10 C 1S -0.07399 0.06054 -0.01533 -0.05397 -0.05063 23 1PX 0.29058 0.19441 -0.18869 0.30373 -0.01412 24 1PY 0.11656 -0.01520 -0.18086 -0.11563 -0.36429 25 1PZ -0.08068 0.16094 -0.18391 -0.08442 0.39092 26 11 H 1S 0.16739 0.16706 -0.21155 0.11945 -0.11317 27 12 H 1S -0.16321 0.10658 -0.05615 -0.10755 0.32855 28 13 O 1S -0.12817 0.15422 0.15433 0.14283 0.05899 29 1PX 0.37054 0.31361 0.42796 -0.20065 0.24541 30 1PY 0.38330 -0.22132 -0.02345 -0.31894 -0.07815 31 1PZ -0.12163 -0.13942 0.15688 0.28968 -0.00478 32 14 Cl 1S 0.08382 0.01416 -0.04950 0.05369 -0.00675 33 1PX -0.28979 -0.02153 0.18752 -0.29263 0.07292 34 1PY -0.07536 -0.18257 0.14304 -0.01477 0.04094 35 1PZ -0.02670 0.09061 0.11778 0.04820 -0.24794 36 1D 0 0.00235 0.00065 0.00008 0.00099 -0.00081 37 1D+1 0.00050 0.00541 0.00378 0.00326 -0.00564 38 1D-1 0.00121 -0.00163 0.00274 0.00090 -0.00027 39 1D+2 -0.00216 0.00301 -0.00134 -0.00296 0.00224 40 1D-2 -0.00178 -0.00778 0.00376 0.00074 0.00036 16 17 18 19 20 O O O O O Eigenvalues -- -0.46437 -0.46000 -0.40512 -0.38010 -0.36658 1 1 C 1S 0.04078 -0.02698 -0.05758 0.00929 -0.00175 2 1PX 0.41359 -0.11696 0.06791 0.06434 0.12707 3 1PY -0.02944 0.07586 0.12604 -0.06723 -0.23982 4 1PZ 0.21402 0.19072 -0.03790 -0.15687 -0.43765 5 2 H 1S -0.28467 0.00063 0.03463 0.00794 0.00079 6 3 C 1S 0.02736 -0.00240 0.00726 0.00328 0.00141 7 1PX -0.38880 0.10773 -0.05266 0.01418 -0.04441 8 1PY -0.10086 -0.02918 -0.04865 -0.06740 0.09056 9 1PZ -0.10458 -0.28876 0.01808 0.01992 0.15059 10 4 H 1S -0.09140 -0.16300 -0.01955 -0.03665 0.15944 11 5 H 1S -0.04192 0.22956 -0.04092 -0.02298 -0.11690 12 6 C 1S -0.01277 0.00856 0.02527 -0.00618 0.00154 13 1PX -0.23565 -0.09059 0.04912 0.02863 0.11964 14 1PY 0.09916 0.23333 -0.13776 -0.07355 -0.21343 15 1PZ -0.01230 0.36959 0.09415 -0.10179 -0.38428 16 7 H 1S -0.17862 0.00658 0.17091 0.00554 0.00139 17 8 C 1S -0.01198 -0.02932 -0.00612 0.01979 0.00548 18 1PX -0.07659 0.03790 0.00493 -0.02059 0.00201 19 1PY -0.04594 -0.03141 -0.00305 -0.07344 0.04057 20 1PZ -0.00610 -0.02731 0.00735 -0.19560 0.07606 21 9 H 1S 0.01165 -0.00891 -0.01693 0.30190 -0.09711 22 10 C 1S -0.01334 0.01796 0.00561 -0.11872 0.02471 23 1PX 0.37952 -0.11772 0.02376 -0.02874 0.03400 24 1PY 0.04903 -0.08993 0.02678 0.28896 -0.10012 25 1PZ 0.01450 0.12937 -0.04024 0.22813 -0.08002 26 11 H 1S 0.27245 -0.08667 0.02665 0.05876 -0.01138 27 12 H 1S -0.09636 0.15279 -0.03341 0.04416 -0.04016 28 13 O 1S 0.00073 -0.01536 -0.00244 0.00126 0.00324 29 1PX -0.22472 0.06971 -0.01116 0.06039 -0.00794 30 1PY -0.13232 0.01737 -0.00635 0.30620 -0.10012 31 1PZ 0.01062 -0.11092 -0.02732 0.70664 -0.21531 32 14 Cl 1S -0.04364 0.00535 0.00065 -0.00061 0.00021 33 1PX 0.25175 -0.22162 -0.16571 -0.05653 -0.15938 34 1PY 0.15388 0.35016 0.78778 0.13328 0.27987 35 1PZ 0.15206 0.55265 -0.50168 0.18356 0.50806 36 1D 0 0.00091 0.00209 0.00037 -0.00042 -0.00194 37 1D+1 0.00154 0.00886 0.00393 -0.00293 -0.01021 38 1D-1 0.00347 0.00358 -0.00014 -0.00140 -0.00451 39 1D+2 0.00106 -0.00483 0.00301 0.00175 0.00538 40 1D-2 0.00153 0.00472 -0.00487 -0.00171 -0.00463 21 22 23 24 25 V V V V V Eigenvalues -- 0.00822 0.01244 0.03106 0.10776 0.11777 1 1 C 1S -0.00192 -0.00463 0.05647 0.02484 0.08186 2 1PX 0.02810 -0.17957 0.07218 0.04367 0.13767 3 1PY -0.06585 0.32016 0.00839 0.02810 -0.00954 4 1PZ -0.11687 0.58323 0.02448 -0.02474 0.07253 5 2 H 1S 0.00193 -0.00024 0.06636 -0.04527 0.11676 6 3 C 1S 0.02950 0.00054 -0.08365 -0.08146 0.18026 7 1PX 0.01792 -0.00376 0.16973 -0.09100 0.45143 8 1PY -0.03728 -0.01031 0.06987 0.18831 -0.34262 9 1PZ 0.02484 -0.02160 0.01941 -0.04397 0.24256 10 4 H 1S 0.01368 -0.11009 -0.00116 -0.13876 -0.00321 11 5 H 1S -0.00927 0.08716 0.00970 0.01073 0.08294 12 6 C 1S 0.02556 0.01025 -0.32890 0.02356 0.00022 13 1PX -0.05951 0.16447 0.61766 0.00021 -0.06526 14 1PY 0.03672 -0.31451 0.14280 0.02145 -0.07646 15 1PZ 0.09907 -0.56996 0.10214 -0.00086 0.01002 16 7 H 1S -0.00174 -0.00311 0.02140 -0.00257 -0.02952 17 8 C 1S 0.00339 -0.00306 0.00226 0.43850 0.20860 18 1PX 0.72333 0.13442 0.04488 -0.07736 0.00719 19 1PY 0.29962 0.05219 0.01919 0.37957 -0.03239 20 1PZ -0.19096 -0.04103 -0.00856 0.26650 0.16574 21 9 H 1S -0.00143 -0.00087 -0.00254 -0.20519 -0.01279 22 10 C 1S -0.01210 0.01345 -0.01508 -0.14895 -0.28959 23 1PX -0.01800 -0.02212 0.01006 -0.18059 0.36096 24 1PY -0.02923 0.01102 -0.00533 0.54984 -0.19387 25 1PZ 0.02269 -0.00599 0.00086 0.28130 0.36337 26 11 H 1S -0.12600 -0.02410 -0.02366 -0.05292 -0.09795 27 12 H 1S 0.08544 0.02026 0.01085 -0.02884 -0.11255 28 13 O 1S -0.00060 0.00036 -0.00066 0.02746 -0.06354 29 1PX -0.47867 -0.08833 -0.02569 0.02479 0.09588 30 1PY -0.20169 -0.03263 -0.01420 -0.12721 -0.17810 31 1PZ 0.12542 0.02551 0.00615 -0.09168 0.00399 32 14 Cl 1S -0.00431 -0.00141 0.07237 -0.00065 -0.00589 33 1PX -0.03320 -0.04891 0.61147 -0.00351 -0.03890 34 1PY -0.02156 0.06138 0.17860 -0.00204 -0.00317 35 1PZ -0.02767 0.11688 0.09063 -0.00182 -0.00827 36 1D 0 0.00005 -0.00447 0.01280 -0.00015 -0.00092 37 1D+1 0.00239 -0.01026 -0.00631 0.00028 0.00068 38 1D-1 0.00060 -0.00306 -0.00215 0.00028 -0.00008 39 1D+2 0.00042 0.00477 -0.01980 0.00053 0.00152 40 1D-2 0.00170 -0.00531 -0.01259 0.00034 0.00021 26 27 28 29 30 V V V V V Eigenvalues -- 0.13561 0.15841 0.17071 0.17284 0.17910 1 1 C 1S 0.27871 0.00726 0.01266 -0.12864 -0.25014 2 1PX 0.53303 -0.00092 -0.08622 -0.11260 0.08785 3 1PY 0.22842 -0.05502 -0.04693 0.33596 0.36412 4 1PZ 0.03605 0.02810 0.05012 -0.18030 -0.17319 5 2 H 1S -0.03459 0.04778 -0.00358 -0.27295 -0.05415 6 3 C 1S -0.24510 -0.01779 0.07098 0.16378 0.09053 7 1PX 0.46187 -0.00525 0.06084 0.01614 0.08616 8 1PY 0.37302 -0.04472 -0.20885 -0.08029 -0.05568 9 1PZ -0.02749 0.08404 -0.22315 -0.20828 0.05930 10 4 H 1S -0.10167 -0.00865 0.26499 0.08302 -0.05950 11 5 H 1S -0.15003 0.09656 -0.21456 -0.29850 -0.02351 12 6 C 1S 0.15149 -0.01342 -0.07803 0.06761 0.27237 13 1PX -0.10909 -0.00305 -0.02276 0.04283 0.12206 14 1PY 0.01483 -0.05579 -0.03256 0.34976 0.33058 15 1PZ -0.04059 0.03441 -0.01302 -0.19479 -0.14261 16 7 H 1S -0.06066 -0.04108 0.05703 0.26917 0.01860 17 8 C 1S -0.09085 -0.42946 0.00421 -0.01999 -0.03161 18 1PX -0.02489 -0.12457 -0.25169 0.10701 -0.11812 19 1PY -0.01694 0.45160 0.26517 -0.12346 0.22397 20 1PZ -0.05713 0.26139 -0.31596 0.30403 -0.26228 21 9 H 1S 0.02437 0.47382 -0.34412 0.29600 -0.22381 22 10 C 1S 0.10904 -0.00937 -0.12050 0.00429 -0.09069 23 1PX 0.02119 0.07035 0.32008 0.17502 -0.16177 24 1PY 0.03992 0.04297 0.11641 0.11461 -0.24137 25 1PZ -0.13442 0.15506 -0.08241 -0.01761 0.19188 26 11 H 1S -0.15754 -0.10715 -0.24881 -0.21642 0.30624 27 12 H 1S 0.11737 -0.11084 0.35026 0.10014 -0.24164 28 13 O 1S 0.01904 0.16908 0.14160 -0.08047 0.10916 29 1PX -0.02002 -0.18857 -0.08532 0.06296 -0.09666 30 1PY 0.06513 0.30499 0.23437 -0.13643 0.17374 31 1PZ -0.00200 -0.24546 -0.04483 -0.01501 -0.02733 32 14 Cl 1S -0.01435 -0.00016 0.00143 0.00323 -0.00115 33 1PX -0.08658 -0.00170 0.00640 0.02262 0.00067 34 1PY -0.01753 0.00392 0.00421 -0.02190 -0.02715 35 1PZ -0.01699 -0.00319 0.00296 0.02133 0.01492 36 1D 0 -0.00294 0.00016 0.00047 -0.00053 -0.00189 37 1D+1 0.00196 0.00015 -0.00034 -0.00191 -0.00095 38 1D-1 0.00152 -0.00009 -0.00045 0.00032 0.00106 39 1D+2 0.00618 0.00000 -0.00117 -0.00074 0.00193 40 1D-2 0.00261 -0.00047 -0.00089 0.00254 0.00425 31 32 33 34 35 V V V V V Eigenvalues -- 0.18015 0.18326 0.20251 0.20479 0.21124 1 1 C 1S 0.08372 0.38986 -0.11718 -0.25561 0.19231 2 1PX -0.08317 -0.07567 0.02974 0.28226 -0.17227 3 1PY 0.05002 -0.05094 -0.23469 -0.01693 0.15102 4 1PZ -0.13402 0.04039 0.12840 0.09373 -0.14102 5 2 H 1S -0.22133 -0.30909 0.29039 0.36397 -0.34461 6 3 C 1S 0.04159 -0.13290 0.44847 -0.29908 0.05829 7 1PX -0.10597 0.17012 0.06239 -0.03305 0.07632 8 1PY 0.10437 -0.04433 0.27627 -0.16667 -0.04364 9 1PZ 0.47722 -0.12963 -0.04476 0.07705 0.11737 10 4 H 1S -0.40512 0.20946 -0.43252 0.23587 -0.06938 11 5 H 1S 0.39534 -0.05235 -0.39759 0.27107 0.03331 12 6 C 1S -0.15970 -0.38495 -0.15532 -0.01362 0.13250 13 1PX -0.10727 -0.24634 -0.09781 -0.09645 0.12055 14 1PY 0.16030 -0.02567 0.03446 0.24172 -0.16910 15 1PZ -0.09083 -0.07553 -0.04619 -0.16385 0.13138 16 7 H 1S 0.33647 0.45211 0.18652 0.23875 -0.31123 17 8 C 1S -0.02020 -0.01148 -0.03601 0.00297 -0.01787 18 1PX -0.07600 0.02013 -0.00420 0.03390 0.00190 19 1PY 0.00488 0.08027 0.05598 0.01175 0.05457 20 1PZ -0.13616 -0.00592 0.03495 0.12946 0.12422 21 9 H 1S -0.10987 -0.00312 0.04996 0.07542 0.08432 22 10 C 1S 0.03826 -0.09176 -0.20406 -0.26741 -0.42627 23 1PX 0.20949 -0.23452 -0.03948 -0.08223 -0.07115 24 1PY 0.02516 -0.11764 -0.08742 0.08242 -0.03417 25 1PZ -0.11023 0.09919 -0.06725 -0.22359 -0.23858 26 11 H 1S -0.20346 0.29779 0.20518 0.20161 0.33148 27 12 H 1S 0.13520 -0.16091 0.14810 0.32454 0.42839 28 13 O 1S 0.02955 0.02005 0.01400 -0.01729 -0.00003 29 1PX -0.00926 -0.03201 -0.01720 0.01039 -0.00261 30 1PY 0.06689 0.02031 0.01811 -0.03899 -0.01303 31 1PZ 0.00833 -0.01691 -0.02698 -0.02259 -0.03977 32 14 Cl 1S 0.00226 0.00137 0.00030 -0.00402 0.00100 33 1PX 0.01370 0.00288 0.00247 -0.01540 0.00141 34 1PY -0.00954 0.00723 -0.00684 -0.02712 0.01740 35 1PZ 0.00504 -0.00110 0.00417 0.01035 -0.00936 36 1D 0 0.00103 0.00179 0.00092 -0.00038 -0.00064 37 1D+1 -0.00064 -0.00037 -0.00074 -0.00102 0.00117 38 1D-1 -0.00054 -0.00115 -0.00140 -0.00071 0.00136 39 1D+2 -0.00233 -0.00312 -0.00305 -0.00139 0.00319 40 1D-2 -0.00005 -0.00296 -0.00088 0.00153 0.00015 36 37 38 39 40 V V V V V Eigenvalues -- 3.24138 3.24194 3.24267 3.25640 3.25653 1 1 C 1S 0.00441 0.00105 -0.01399 0.00004 0.00357 2 1PX -0.00536 0.00093 0.00596 -0.00077 -0.00321 3 1PY 0.00081 -0.00262 0.00549 0.00128 -0.00003 4 1PZ -0.00246 -0.00333 -0.00170 0.00226 -0.00103 5 2 H 1S 0.00661 -0.00015 -0.00361 0.00013 0.00524 6 3 C 1S 0.00016 0.00015 -0.00168 0.00000 0.00026 7 1PX -0.00028 -0.00001 0.00140 -0.00004 -0.00025 8 1PY 0.00016 -0.00028 0.00089 0.00006 -0.00005 9 1PZ -0.00021 -0.00032 -0.00009 0.00011 -0.00006 10 4 H 1S 0.00009 -0.00019 -0.00048 0.00010 0.00004 11 5 H 1S 0.00014 0.00017 -0.00036 -0.00008 0.00007 12 6 C 1S -0.02079 0.00551 -0.04133 -0.00022 0.00138 13 1PX 0.00526 0.00425 0.01832 -0.00016 -0.00090 14 1PY 0.01841 -0.01233 -0.00506 0.00053 0.00059 15 1PZ -0.01055 -0.02079 0.00554 0.00069 -0.00074 16 7 H 1S -0.01314 0.00126 -0.00371 -0.00007 0.00248 17 8 C 1S -0.00022 0.00029 -0.00026 0.00003 -0.00003 18 1PX 0.00027 -0.00040 0.00033 -0.00004 0.00005 19 1PY 0.00006 -0.00006 -0.00007 -0.00004 0.00002 20 1PZ -0.00009 -0.00003 -0.00004 0.00001 0.00003 21 9 H 1S -0.00009 0.00051 -0.00028 -0.00003 -0.00014 22 10 C 1S -0.00020 0.00012 -0.00047 0.00000 0.00002 23 1PX 0.00024 -0.00010 0.00053 0.00000 -0.00002 24 1PY 0.00015 -0.00009 0.00010 0.00000 0.00000 25 1PZ -0.00004 -0.00011 0.00005 0.00001 0.00000 26 11 H 1S -0.00002 0.00001 -0.00007 0.00000 0.00000 27 12 H 1S -0.00046 -0.00008 -0.00050 -0.00003 0.00002 28 13 O 1S -0.00004 0.00004 -0.00002 0.00001 0.00000 29 1PX 0.00010 -0.00009 0.00004 -0.00003 0.00000 30 1PY 0.00000 0.00001 -0.00003 -0.00001 0.00000 31 1PZ -0.00002 -0.00001 0.00000 0.00000 0.00001 32 14 Cl 1S 0.00095 -0.00026 0.00207 0.00000 -0.00002 33 1PX 0.00012 0.00002 0.00000 0.00000 -0.00013 34 1PY -0.00027 -0.00002 0.00015 -0.00002 -0.00002 35 1PZ 0.00017 -0.00005 -0.00009 0.00000 -0.00001 36 1D 0 -0.09085 0.29018 -0.42806 0.74646 0.40793 37 1D+1 0.62422 0.72716 0.04208 -0.02953 -0.27966 38 1D-1 0.04161 0.25677 0.12934 -0.47460 0.83082 39 1D+2 0.62109 -0.44842 0.45570 0.37538 0.25089 40 1D-2 -0.46198 0.34549 0.76694 0.27524 -0.04592 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11435 2 1PX -0.02367 1.01198 3 1PY 0.05493 -0.04627 1.01208 4 1PZ -0.04007 0.02946 -0.02433 1.01566 5 2 H 1S 0.56155 -0.47849 0.49103 -0.41303 0.83764 6 3 C 1S 0.23300 0.41165 0.11876 0.06137 -0.02036 7 1PX -0.44668 -0.58728 -0.23079 -0.10359 0.01348 8 1PY -0.19845 -0.30260 0.00522 -0.01322 0.01625 9 1PZ -0.03907 -0.08187 0.00670 0.12629 -0.00019 10 4 H 1S -0.00134 -0.01094 0.02576 0.03762 0.00462 11 5 H 1S -0.00813 0.00662 -0.01188 -0.03382 -0.00706 12 6 C 1S 0.33908 -0.18199 -0.45689 0.19552 0.00599 13 1PX 0.16764 0.13826 -0.29521 -0.09002 -0.02681 14 1PY 0.43087 -0.29100 -0.23383 0.56974 -0.02431 15 1PZ -0.18776 -0.09159 0.56670 0.62538 0.00533 16 7 H 1S -0.00936 0.00723 0.03722 -0.01604 0.08483 17 8 C 1S -0.00812 -0.01031 0.00224 0.00697 0.00152 18 1PX 0.00477 0.00586 0.00934 0.01017 -0.00548 19 1PY -0.00290 -0.00584 0.00381 0.00765 0.00100 20 1PZ -0.00345 -0.00613 -0.00234 -0.00155 0.00079 21 9 H 1S 0.00366 0.00787 -0.00427 -0.00455 -0.00032 22 10 C 1S -0.00071 -0.01100 0.00464 -0.00829 0.03589 23 1PX 0.01549 0.03220 0.01228 0.00990 -0.04534 24 1PY 0.01023 -0.00918 0.00833 -0.00973 0.03743 25 1PZ -0.00449 0.00822 -0.00519 -0.00286 -0.02323 26 11 H 1S 0.03936 0.05515 0.01329 0.00617 -0.00917 27 12 H 1S -0.00999 -0.01178 -0.00548 -0.00305 0.00501 28 13 O 1S 0.00023 -0.00065 -0.00020 -0.00029 0.00139 29 1PX -0.00399 -0.00435 -0.00641 -0.00863 0.00173 30 1PY 0.00344 0.00275 -0.00424 -0.00793 0.00515 31 1PZ 0.00142 0.00299 0.00102 0.00125 -0.00074 32 14 Cl 1S -0.00275 0.01060 0.00397 0.00105 -0.00231 33 1PX -0.02118 0.01716 0.03955 0.04500 -0.04705 34 1PY -0.05487 0.03901 -0.00946 -0.09309 -0.00352 35 1PZ 0.02446 0.04505 -0.09305 -0.13637 -0.01254 36 1D 0 -0.01685 0.00797 0.01095 0.00132 -0.00762 37 1D+1 -0.00616 -0.00166 0.00973 0.01980 -0.00366 38 1D-1 -0.00342 0.00108 0.00029 0.01131 -0.00608 39 1D+2 0.00593 0.00225 -0.01833 -0.00261 -0.00321 40 1D-2 0.03063 -0.01921 -0.00957 0.01102 0.01350 6 7 8 9 10 6 3 C 1S 1.07838 7 1PX 0.01589 0.96613 8 1PY 0.05253 0.01209 1.05520 9 1PZ -0.01573 -0.04670 0.03899 1.13400 10 4 H 1S 0.49998 -0.03111 0.65613 0.52192 0.84368 11 5 H 1S 0.50438 0.26821 0.25871 -0.75332 0.02968 12 6 C 1S -0.01284 0.03068 0.02587 -0.00477 0.02274 13 1PX 0.00324 -0.01779 -0.00714 0.02182 0.03007 14 1PY 0.00183 0.02241 -0.00981 -0.03395 -0.03095 15 1PZ -0.00348 -0.00010 -0.03608 -0.05914 -0.09991 16 7 H 1S -0.01295 0.01323 0.00747 0.00119 0.00151 17 8 C 1S -0.01693 -0.01742 0.02459 0.01827 0.04711 18 1PX -0.00958 -0.01198 0.02226 -0.00464 -0.00653 19 1PY 0.00038 -0.00583 0.00834 0.00578 0.04024 20 1PZ 0.00895 -0.00395 0.01554 0.00318 0.02841 21 9 H 1S -0.00916 -0.00787 -0.00063 -0.01663 -0.00580 22 10 C 1S 0.20873 0.28152 -0.31250 0.15818 -0.00564 23 1PX -0.30261 -0.26271 0.37010 -0.20206 -0.00184 24 1PY 0.26937 0.33228 -0.26982 0.20081 0.00440 25 1PZ -0.17409 -0.20178 0.21638 -0.03792 0.00657 26 11 H 1S -0.00608 0.01275 0.00124 0.00172 -0.00811 27 12 H 1S 0.00478 -0.00304 -0.00175 -0.00802 -0.00423 28 13 O 1S 0.00912 0.00991 -0.01242 0.00359 0.00121 29 1PX 0.00019 -0.00316 -0.00394 0.00484 0.00278 30 1PY 0.03757 0.04285 -0.05014 0.01598 -0.02257 31 1PZ -0.00612 -0.00130 0.00231 0.00083 -0.00924 32 14 Cl 1S 0.00369 -0.00651 -0.00435 0.00011 -0.00104 33 1PX 0.05486 -0.09355 -0.05243 -0.00799 -0.01487 34 1PY 0.02554 -0.04387 -0.01917 0.00297 0.00714 35 1PZ 0.00364 -0.00668 0.00060 0.01068 0.02126 36 1D 0 -0.00083 0.00041 -0.00019 -0.00052 -0.00149 37 1D+1 0.00017 -0.00019 -0.00042 -0.00033 -0.00159 38 1D-1 0.00052 -0.00050 -0.00033 0.00018 -0.00040 39 1D+2 0.00150 -0.00083 -0.00084 0.00016 0.00132 40 1D-2 0.00112 -0.00029 0.00000 -0.00048 0.00057 11 12 13 14 15 11 5 H 1S 0.85201 12 6 C 1S 0.03324 1.12962 13 1PX -0.01602 0.07594 0.89703 14 1PY 0.06875 -0.04690 -0.07184 1.04389 15 1PZ 0.05742 0.04852 -0.01225 -0.00664 1.06548 16 7 H 1S 0.00174 0.59560 0.38480 -0.52972 0.40906 17 8 C 1S -0.01369 -0.00449 0.00069 0.00109 -0.00562 18 1PX -0.00316 -0.00139 -0.01171 0.00665 0.00790 19 1PY -0.00931 -0.00170 -0.00192 0.00201 -0.00456 20 1PZ -0.00709 0.00254 0.00532 -0.00405 -0.00988 21 9 H 1S 0.02080 -0.00067 0.00238 0.00148 -0.00163 22 10 C 1S 0.00132 -0.02188 -0.01066 0.00280 0.00714 23 1PX 0.00207 0.01699 0.00696 -0.00073 -0.01326 24 1PY -0.01543 -0.00322 -0.00822 -0.01151 0.01810 25 1PZ 0.00918 -0.00660 -0.00010 0.01166 -0.01599 26 11 H 1S -0.00463 0.00804 0.00899 -0.00540 0.00128 27 12 H 1S 0.06202 -0.00145 0.00475 0.01025 0.01024 28 13 O 1S 0.00005 -0.00063 -0.00017 0.00015 -0.00061 29 1PX 0.00225 0.00804 0.00662 -0.00900 -0.00040 30 1PY 0.00809 0.00157 0.00061 -0.00272 0.00336 31 1PZ 0.00147 -0.00346 -0.00311 0.00373 0.00416 32 14 Cl 1S -0.00133 0.05435 -0.09317 -0.02152 -0.01656 33 1PX -0.00710 0.43544 -0.76748 -0.21874 -0.17331 34 1PY -0.01615 0.13629 -0.24816 0.04620 0.00522 35 1PZ -0.01678 0.05805 -0.15823 0.01390 0.13883 36 1D 0 -0.00041 -0.03041 0.00194 -0.00029 0.00636 37 1D+1 0.00108 0.01718 -0.00341 -0.00597 0.02992 38 1D-1 0.00040 0.00266 -0.00369 0.00427 0.00838 39 1D+2 0.00027 0.04675 0.00151 -0.01963 -0.00310 40 1D-2 0.00218 0.02618 -0.01075 0.02767 -0.00580 16 17 18 19 20 16 7 H 1S 0.82154 17 8 C 1S 0.00447 1.13582 18 1PX -0.01679 -0.05507 0.67686 19 1PY -0.00488 0.07858 -0.06855 0.81870 20 1PZ 0.00671 -0.08887 0.07370 0.03133 0.95730 21 9 H 1S 0.00299 0.59894 -0.22080 0.06969 -0.72075 22 10 C 1S 0.00578 0.22999 -0.05601 0.30849 0.26138 23 1PX -0.01581 0.06426 0.14878 0.10602 0.04071 24 1PY -0.00461 -0.37822 0.11977 -0.34594 -0.38107 25 1PZ -0.00109 -0.29183 0.04131 -0.37024 -0.20631 26 11 H 1S 0.00113 0.00427 0.08686 0.03583 -0.01758 27 12 H 1S 0.02437 0.00946 -0.05220 -0.03427 0.02632 28 13 O 1S 0.00073 0.15638 0.16834 -0.32521 0.12746 29 1PX 0.00120 -0.22990 0.59279 0.56537 -0.28585 30 1PY 0.00211 0.46868 0.56434 -0.30283 0.24761 31 1PZ -0.00032 -0.13841 -0.28675 0.25626 0.21188 32 14 Cl 1S -0.00737 0.00022 -0.00033 -0.00002 -0.00005 33 1PX -0.05700 0.00110 0.00313 0.00150 -0.00260 34 1PY 0.02919 0.00045 -0.00115 -0.00018 0.00034 35 1PZ -0.03316 0.00157 -0.00070 0.00151 0.00145 36 1D 0 -0.01176 -0.00044 0.00046 -0.00008 -0.00012 37 1D+1 0.02014 -0.00040 0.00027 -0.00016 0.00020 38 1D-1 0.00043 -0.00002 0.00016 -0.00001 -0.00010 39 1D+2 0.02999 0.00074 -0.00089 0.00001 0.00006 40 1D-2 -0.00528 -0.00008 0.00021 0.00023 -0.00002 21 22 23 24 25 21 9 H 1S 0.89824 22 10 C 1S -0.05067 1.10785 23 1PX -0.01543 0.01890 1.11852 24 1PY 0.08901 -0.01851 0.07370 1.08125 25 1PZ 0.08108 0.01851 -0.03863 -0.01603 1.13764 26 11 H 1S 0.02878 0.49855 0.72379 0.39588 0.10314 27 12 H 1S 0.05127 0.49947 -0.25834 -0.27124 0.74548 28 13 O 1S 0.05027 0.02283 -0.00068 -0.02423 -0.04127 29 1PX 0.04974 0.00628 -0.06336 -0.05178 0.02083 30 1PY -0.00873 -0.09076 -0.04286 0.09888 0.08937 31 1PZ 0.17596 -0.10301 0.00632 0.12302 0.09392 32 14 Cl 1S 0.00026 0.00065 -0.00025 -0.00050 0.00062 33 1PX 0.00250 0.00915 -0.00326 -0.00181 0.00552 34 1PY 0.00067 0.00054 0.00115 -0.00106 0.00099 35 1PZ 0.00027 -0.00086 0.00237 -0.00331 0.00353 36 1D 0 -0.00033 -0.00030 0.00043 0.00008 0.00023 37 1D+1 -0.00048 0.00022 -0.00033 0.00014 -0.00001 38 1D-1 -0.00002 -0.00010 0.00014 -0.00010 0.00011 39 1D+2 0.00073 0.00016 -0.00029 -0.00047 -0.00015 40 1D-2 -0.00002 0.00049 -0.00062 0.00026 -0.00013 26 27 28 29 30 26 11 H 1S 0.81813 27 12 H 1S 0.05200 0.81312 28 13 O 1S 0.00263 -0.00437 1.85209 29 1PX -0.08752 0.06508 0.13287 1.38907 30 1PY -0.03232 0.00764 -0.25439 0.05318 1.40453 31 1PZ 0.01892 -0.01070 0.10517 0.02338 0.20468 32 14 Cl 1S 0.00025 0.00049 0.00001 -0.00029 -0.00012 33 1PX 0.00326 0.00196 0.00008 -0.00626 -0.00192 34 1PY 0.00371 -0.00058 -0.00004 -0.00020 -0.00032 35 1PZ -0.00031 -0.00146 0.00010 -0.00079 -0.00118 36 1D 0 -0.00005 -0.00034 -0.00007 0.00014 -0.00001 37 1D+1 0.00012 0.00072 -0.00002 0.00010 0.00012 38 1D-1 0.00007 0.00010 -0.00001 -0.00007 -0.00004 39 1D+2 0.00033 0.00066 0.00008 -0.00010 0.00004 40 1D-2 -0.00011 0.00033 -0.00004 0.00012 0.00004 31 32 33 34 35 31 1PZ 1.81750 32 14 Cl 1S 0.00014 1.98891 33 1PX 0.00250 -0.09224 1.22518 34 1PY 0.00001 -0.02656 -0.21679 1.92214 35 1PZ -0.00049 -0.01365 -0.10568 -0.04577 1.95213 36 1D 0 0.00005 0.00013 -0.01659 -0.00412 -0.00134 37 1D+1 0.00003 -0.00001 0.00710 0.00378 0.00378 38 1D-1 0.00003 -0.00010 0.00282 0.00122 0.00125 39 1D+2 -0.00005 -0.00020 0.02592 0.00680 0.00268 40 1D-2 0.00000 -0.00021 0.01550 0.00533 0.00379 36 37 38 39 40 36 1D 0 0.00097 37 1D+1 -0.00023 0.00113 38 1D-1 0.00002 0.00030 0.00015 39 1D+2 -0.00126 0.00069 0.00004 0.00231 40 1D-2 -0.00098 0.00005 0.00007 0.00061 0.00181 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11435 2 1PX 0.00000 1.01198 3 1PY 0.00000 0.00000 1.01208 4 1PZ 0.00000 0.00000 0.00000 1.01566 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83764 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 6 7 8 9 10 6 3 C 1S 1.07838 7 1PX 0.00000 0.96613 8 1PY 0.00000 0.00000 1.05520 9 1PZ 0.00000 0.00000 0.00000 1.13400 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84368 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 0.85201 12 6 C 1S 0.00000 1.12962 13 1PX 0.00000 0.00000 0.89703 14 1PY 0.00000 0.00000 0.00000 1.04389 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.06548 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 0.82154 17 8 C 1S 0.00000 1.13582 18 1PX 0.00000 0.00000 0.67686 19 1PY 0.00000 0.00000 0.00000 0.81870 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95730 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 0.89824 22 10 C 1S 0.00000 1.10785 23 1PX 0.00000 0.00000 1.11852 24 1PY 0.00000 0.00000 0.00000 1.08125 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.13764 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 0.81813 27 12 H 1S 0.00000 0.81312 28 13 O 1S 0.00000 0.00000 1.85209 29 1PX 0.00000 0.00000 0.00000 1.38907 30 1PY 0.00000 0.00000 0.00000 0.00000 1.40453 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 1.81750 32 14 Cl 1S 0.00000 1.98891 33 1PX 0.00000 0.00000 1.22518 34 1PY 0.00000 0.00000 0.00000 1.92214 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.95213 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 0.00097 37 1D+1 0.00000 0.00113 38 1D-1 0.00000 0.00000 0.00015 39 1D+2 0.00000 0.00000 0.00000 0.00231 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00181 Gross orbital populations: 1 1 1 C 1S 1.11435 2 1PX 1.01198 3 1PY 1.01208 4 1PZ 1.01566 5 2 H 1S 0.83764 6 3 C 1S 1.07838 7 1PX 0.96613 8 1PY 1.05520 9 1PZ 1.13400 10 4 H 1S 0.84368 11 5 H 1S 0.85201 12 6 C 1S 1.12962 13 1PX 0.89703 14 1PY 1.04389 15 1PZ 1.06548 16 7 H 1S 0.82154 17 8 C 1S 1.13582 18 1PX 0.67686 19 1PY 0.81870 20 1PZ 0.95730 21 9 H 1S 0.89824 22 10 C 1S 1.10785 23 1PX 1.11852 24 1PY 1.08125 25 1PZ 1.13764 26 11 H 1S 0.81813 27 12 H 1S 0.81312 28 13 O 1S 1.85209 29 1PX 1.38907 30 1PY 1.40453 31 1PZ 1.81750 32 14 Cl 1S 1.98891 33 1PX 1.22518 34 1PY 1.92214 35 1PZ 1.95213 36 1D 0 0.00097 37 1D+1 0.00113 38 1D-1 0.00015 39 1D+2 0.00231 40 1D-2 0.00181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154066 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837645 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.233703 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843679 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852015 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136014 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 0.821543 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.588678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.898236 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.445256 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813120 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 6.463183 0.000000 14 Cl 0.000000 7.094736 Mulliken charges: 1 1 C -0.154066 2 H 0.162355 3 C -0.233703 4 H 0.156321 5 H 0.147985 6 C -0.136014 7 H 0.178457 8 C 0.411322 9 H 0.101764 10 C -0.445256 11 H 0.181873 12 H 0.186880 13 O -0.463183 14 Cl -0.094736 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008289 3 C 0.070603 6 C 0.042443 8 C 0.513086 10 C -0.076502 13 O -0.463183 14 Cl -0.094736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5511 Y= 3.5899 Z= -0.5724 Tot= 3.6768 N-N= 1.788563943062D+02 E-N=-3.096198832834D+02 KE=-2.196631802604D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177205 -0.939819 2 O -1.080427 -1.039413 3 O -1.008650 -0.806415 4 O -0.940764 -0.735088 5 O -0.870636 -0.778847 6 O -0.790857 -0.736787 7 O -0.722385 -0.691002 8 O -0.633155 -0.551732 9 O -0.607144 -0.503007 10 O -0.591316 -0.507744 11 O -0.562846 -0.438036 12 O -0.552675 -0.466394 13 O -0.519334 -0.429377 14 O -0.506088 -0.402694 15 O -0.476489 -0.428253 16 O -0.464365 -0.406082 17 O -0.459996 -0.357749 18 O -0.405122 -0.235544 19 O -0.380097 -0.245484 20 O -0.366580 -0.283691 21 V 0.008223 -0.193402 22 V 0.012439 -0.247454 23 V 0.031059 -0.149994 24 V 0.107760 -0.186972 25 V 0.117771 -0.179514 26 V 0.135612 -0.184758 27 V 0.158410 -0.130706 28 V 0.170705 -0.182107 29 V 0.172837 -0.193357 30 V 0.179101 -0.157787 31 V 0.180148 -0.232479 32 V 0.183257 -0.243927 33 V 0.202509 -0.240612 34 V 0.204795 -0.220528 35 V 0.211240 -0.230191 36 V 3.241379 3.212505 37 V 3.241941 3.211120 38 V 3.242669 3.214383 39 V 3.256400 3.212975 40 V 3.256535 3.213151 Total kinetic energy from orbitals=-2.196631802604D+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||Unsaturated-Aldehyde-min||0,1|C,0.0613404379,-1.22579287,0 .2647020556|H,-0.2717536485,-2.111264954,0.8176165562|C,1.5441600354,- 1.1709203952,0.0504089377|H,1.8222598527,-1.9945627954,-0.648099977|H, 2.0557769862,-1.4171950767,1.0075718108|C,-0.8127834591,-0.3192222728, -0.1701583663|H,-0.5920476832,0.5862650417,-0.7292332755|C,1.895097326 3,1.3134744591,0.4457167386|H,1.6753976769,1.0603262539,1.4946051867|C ,2.0878535527,0.1469660159,-0.4985088489|H,3.1732639752,0.0503115181,- 0.7209713306|H,1.6344862678,0.384254428,-1.4851974188|O,1.9850387019,2 .4587092204,0.0658083007|Cl,-2.5013390223,-0.5246085729,0.1415346308|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0528382|RMSD=8.014e-009|RMSF= 2.900e-006|Dipole=0.7414463,-1.2314782,0.1620288|PG=C01 [X(C5H7Cl1O1)] ||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 19:51:08 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\Unsaturated-Aldehyde-min.chk" ------------------------ Unsaturated-Aldehyde-min ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0613404379,-1.22579287,0.2647020556 H,0,-0.2717536485,-2.111264954,0.8176165562 C,0,1.5441600354,-1.1709203952,0.0504089377 H,0,1.8222598527,-1.9945627954,-0.648099977 H,0,2.0557769862,-1.4171950767,1.0075718108 C,0,-0.8127834591,-0.3192222728,-0.1701583663 H,0,-0.5920476832,0.5862650417,-0.7292332755 C,0,1.8950973263,1.3134744591,0.4457167386 H,0,1.6753976769,1.0603262539,1.4946051867 C,0,2.0878535527,0.1469660159,-0.4985088489 H,0,3.1732639752,0.0503115181,-0.7209713306 H,0,1.6344862678,0.384254428,-1.4851974188 O,0,1.9850387019,2.4587092204,0.0658083007 Cl,0,-2.5013390223,-0.5246085729,0.1415346308 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4992 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3323 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1152 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1129 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.5277 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(6,14) 1.7293 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1011 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.5131 calculate D2E/DX2 analytically ! ! R11 R(8,13) 1.21 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1122 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.1115 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.7253 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.0047 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.2647 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 108.0076 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 108.8837 calculate D2E/DX2 analytically ! ! A6 A(1,3,10) 115.7814 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 105.1073 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 108.8648 calculate D2E/DX2 analytically ! ! A9 A(5,3,10) 109.6532 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 126.9816 calculate D2E/DX2 analytically ! ! A11 A(1,6,14) 120.065 calculate D2E/DX2 analytically ! ! A12 A(7,6,14) 112.9533 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 116.27 calculate D2E/DX2 analytically ! ! A14 A(9,8,13) 122.108 calculate D2E/DX2 analytically ! ! A15 A(10,8,13) 121.621 calculate D2E/DX2 analytically ! ! A16 A(3,10,8) 113.2979 calculate D2E/DX2 analytically ! ! A17 A(3,10,11) 110.135 calculate D2E/DX2 analytically ! ! A18 A(3,10,12) 110.9761 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 108.43 calculate D2E/DX2 analytically ! ! A20 A(8,10,12) 109.7198 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 103.8312 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 67.7727 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -45.8575 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) -169.9114 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -111.3936 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 134.9762 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,10) 10.9223 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -179.6249 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) 0.3106 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -0.5154 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,14) 179.4201 calculate D2E/DX2 analytically ! ! D11 D(1,3,10,8) 64.2732 calculate D2E/DX2 analytically ! ! D12 D(1,3,10,11) -174.092 calculate D2E/DX2 analytically ! ! D13 D(1,3,10,12) -59.6821 calculate D2E/DX2 analytically ! ! D14 D(4,3,10,8) -173.8667 calculate D2E/DX2 analytically ! ! D15 D(4,3,10,11) -52.2318 calculate D2E/DX2 analytically ! ! D16 D(4,3,10,12) 62.1781 calculate D2E/DX2 analytically ! ! D17 D(5,3,10,8) -59.3797 calculate D2E/DX2 analytically ! ! D18 D(5,3,10,11) 62.2552 calculate D2E/DX2 analytically ! ! D19 D(5,3,10,12) 176.665 calculate D2E/DX2 analytically ! ! D20 D(9,8,10,3) 17.2255 calculate D2E/DX2 analytically ! ! D21 D(9,8,10,11) -105.3599 calculate D2E/DX2 analytically ! ! D22 D(9,8,10,12) 141.8639 calculate D2E/DX2 analytically ! ! D23 D(13,8,10,3) -163.1323 calculate D2E/DX2 analytically ! ! D24 D(13,8,10,11) 74.2823 calculate D2E/DX2 analytically ! ! D25 D(13,8,10,12) -38.4939 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 0.061340 -1.225793 0.264702 2 1 0 -0.271754 -2.111265 0.817617 3 6 0 1.544160 -1.170920 0.050409 4 1 0 1.822260 -1.994563 -0.648100 5 1 0 2.055777 -1.417195 1.007572 6 6 0 -0.812783 -0.319222 -0.170158 7 1 0 -0.592048 0.586265 -0.729233 8 6 0 1.895097 1.313474 0.445717 9 1 0 1.675398 1.060326 1.494605 10 6 0 2.087854 0.146966 -0.498509 11 1 0 3.173264 0.050312 -0.720971 12 1 0 1.634486 0.384254 -1.485197 13 8 0 1.985039 2.458709 0.065808 14 17 0 -2.501339 -0.524609 0.141535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095777 0.000000 3 C 1.499229 2.184124 0.000000 4 H 2.127217 2.558679 1.115187 0.000000 5 H 2.136883 2.436230 1.112908 1.768936 0.000000 6 C 1.332316 2.116561 2.515795 3.158900 3.289564 7 H 2.167574 3.126020 2.873835 3.534987 3.747175 8 C 3.137405 4.069692 2.540008 3.484946 2.792500 9 H 3.056826 3.782685 2.661088 3.734314 2.553429 10 C 2.563925 3.521298 1.527658 2.163114 2.171614 11 H 3.504863 4.348311 2.177249 2.451945 2.527887 12 H 2.851173 3.894139 2.187422 2.528787 3.104288 13 O 4.161217 5.151989 3.656340 4.513069 3.989305 14 Cl 2.659728 2.818797 4.097815 4.634414 4.723774 6 7 8 9 10 6 C 0.000000 7 H 1.086829 0.000000 8 C 3.221431 2.845212 0.000000 9 H 3.296307 3.211152 1.101144 0.000000 10 C 2.956153 2.725452 1.513096 2.230886 0.000000 11 H 4.040857 3.803273 2.142534 2.858761 1.112181 12 H 2.865892 2.360030 2.158656 3.055809 1.111486 13 O 3.949733 3.283217 1.209951 2.023070 2.381844 14 Cl 1.729322 2.374378 4.774906 4.667756 4.682025 11 12 13 14 11 H 0.000000 12 H 1.750256 0.000000 13 O 2.798443 2.613784 0.000000 14 Cl 5.768498 4.536225 5.388275 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 -0.582202 1.075570 -0.242154 2 1 0 -1.238969 1.747028 -0.806537 3 6 0 0.816292 1.592129 -0.083830 4 1 0 0.779997 2.487543 0.579916 5 1 0 1.172699 1.973833 -1.066602 6 6 0 -1.037730 -0.075010 0.251532 7 1 0 -0.477235 -0.807069 0.826972 8 6 0 2.069937 -0.590880 -0.422191 9 1 0 1.744595 -0.482055 -1.468532 10 6 0 1.831269 0.599679 0.480619 11 1 0 2.804901 1.107083 0.658180 12 1 0 1.526120 0.249437 1.490380 13 8 0 2.595472 -1.601372 -0.013901 14 17 0 -2.685958 -0.533750 -0.000378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8002741 0.9962089 0.8257411 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.100202043764 2.032532368779 -0.457604394613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.341311952043 3.301403800432 -1.524133914658 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 1.542569086135 3.008688652643 -0.158415673432 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 1.473980536838 4.700774924119 1.095881893892 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 2.216079206963 3.730004140930 -2.015585579454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.961025525754 -0.141749285828 0.475326222891 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 -0.901842864584 -1.525139288517 1.562751087333 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 3.911614384388 -1.116601044080 -0.797825552852 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 3.296806967941 -0.910952689557 -2.775122779357 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 3.460596419106 1.133228800749 0.908238508116 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 5.300495580070 2.092083713152 1.243779627918 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 2.883948368758 0.471367647736 2.816409773120 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 4.904731781816 -3.026154390562 -0.026268413411 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 -5.075724942302 -1.008641416316 -0.000714556598 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 178.8563943062 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\Unsaturated-Aldehyde-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) = -0.528382428192E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9976 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=2.32D-01 Max=2.59D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=3.22D-02 Max=1.64D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=5.80D-03 Max=3.58D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.05D-03 Max=8.39D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=2.04D-04 Max=1.08D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=3.08D-05 Max=1.91D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=5.89D-06 Max=4.55D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 32 RMS=1.07D-06 Max=7.42D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 7 RMS=1.54D-07 Max=7.92D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 3 RMS=1.95D-08 Max=7.57D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.77D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 51.18 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 -- -1.17720 -1.08043 -1.00865 -0.94076 -0.87064 Alpha occ. eigenvalues -- -0.79086 -0.72239 -0.63316 -0.60714 -0.59132 Alpha occ. eigenvalues -- -0.56285 -0.55267 -0.51933 -0.50609 -0.47649 Alpha occ. eigenvalues -- -0.46437 -0.46000 -0.40512 -0.38010 -0.36658 Alpha virt. eigenvalues -- 0.00822 0.01244 0.03106 0.10776 0.11777 Alpha virt. eigenvalues -- 0.13561 0.15841 0.17071 0.17284 0.17910 Alpha virt. eigenvalues -- 0.18015 0.18326 0.20251 0.20479 0.21124 Alpha virt. eigenvalues -- 3.24138 3.24194 3.24267 3.25640 3.25653 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17720 -1.08043 -1.00865 -0.94076 -0.87064 1 1 C 1S 0.02777 0.45330 0.19532 -0.39249 -0.01382 2 1PX 0.01144 0.07065 -0.14919 0.00799 0.18425 3 1PY -0.00707 -0.05705 -0.13460 0.01651 0.24925 4 1PZ 0.00426 0.05011 0.03299 -0.01649 -0.06254 5 2 H 1S 0.00724 0.15860 0.08224 -0.16951 0.03496 6 3 C 1S 0.04438 0.46501 -0.22671 -0.09300 0.43380 7 1PX 0.01171 -0.03248 -0.11318 0.19372 -0.03454 8 1PY -0.02335 -0.08424 0.02030 -0.03626 0.14472 9 1PZ 0.00302 0.01710 -0.02107 0.03979 -0.03213 10 4 H 1S 0.01386 0.18208 -0.09671 -0.04637 0.24493 11 5 H 1S 0.01940 0.18448 -0.10654 -0.03249 0.22735 12 6 C 1S 0.02398 0.35030 0.41557 -0.14403 -0.34368 13 1PX 0.01069 0.06267 -0.08564 -0.14117 -0.06484 14 1PY 0.00392 0.11149 0.03340 -0.16903 -0.02015 15 1PZ -0.00113 -0.04415 -0.04270 0.04556 0.00045 16 7 H 1S 0.01781 0.13490 0.13527 -0.03384 -0.17797 17 8 C 1S 0.47456 0.10753 -0.14154 0.20342 -0.27387 18 1PX 0.13735 -0.07866 0.04624 -0.04654 0.06726 19 1PY -0.25447 0.16778 -0.14942 0.17177 -0.14993 20 1PZ 0.12202 0.01408 -0.02194 0.02766 0.00352 21 9 H 1S 0.12822 0.06775 -0.06753 0.08939 -0.13780 22 10 C 1S 0.14740 0.36652 -0.33709 0.32570 -0.14073 23 1PX 0.02371 -0.08515 0.00528 0.07015 -0.09510 24 1PY -0.08393 0.04732 -0.02174 -0.05717 0.20882 25 1PZ -0.03237 -0.05328 0.04344 -0.02620 0.01379 26 11 H 1S 0.05824 0.13603 -0.14869 0.15861 -0.05195 27 12 H 1S 0.06495 0.14842 -0.12257 0.12674 -0.07903 28 13 O 1S 0.70584 -0.18004 0.14253 -0.18944 0.24556 29 1PX -0.14900 0.00406 0.00273 -0.01360 0.04620 30 1PY 0.28921 -0.00536 -0.02580 0.05795 -0.09781 31 1PZ -0.11172 0.02485 -0.01532 0.01290 0.01051 32 14 Cl 1S 0.00453 0.15897 0.60025 0.64266 0.36243 33 1PX 0.00459 0.09554 0.19247 0.02393 -0.11567 34 1PY 0.00127 0.03957 0.06499 -0.01674 -0.03363 35 1PZ 0.00047 0.00724 0.02333 0.01586 -0.01541 36 1D 0 -0.00095 -0.01205 -0.01203 0.00634 0.00904 37 1D+1 0.00022 0.00225 0.00421 0.00135 -0.00463 38 1D-1 0.00000 -0.00024 0.00041 0.00093 -0.00084 39 1D+2 0.00133 0.01300 0.01521 -0.00315 -0.01413 40 1D-2 0.00075 0.01498 0.01324 -0.01088 -0.00773 6 7 8 9 10 O O O O O Eigenvalues -- -0.79086 -0.72239 -0.63316 -0.60714 -0.59132 1 1 C 1S 0.15293 -0.32786 0.05838 -0.01955 -0.00241 2 1PX 0.02906 0.17961 0.34719 0.07081 -0.08197 3 1PY 0.13173 -0.13220 -0.05697 0.23318 0.16363 4 1PZ -0.09570 0.12048 0.15155 -0.11565 0.10600 5 2 H 1S 0.13316 -0.30048 -0.17933 0.09937 0.06332 6 3 C 1S 0.02817 0.22640 -0.00348 0.04310 -0.00766 7 1PX -0.14670 0.13993 -0.27072 -0.17074 -0.14055 8 1PY 0.03582 0.08442 -0.26516 0.19035 0.26768 9 1PZ -0.16038 -0.01403 0.11334 -0.20509 0.37882 10 4 H 1S -0.02412 0.13473 -0.09493 0.04491 0.30273 11 5 H 1S 0.07916 0.15669 -0.18982 0.14603 -0.19933 12 6 C 1S -0.18570 0.28298 -0.08615 0.04790 -0.00380 13 1PX -0.01596 0.04566 0.35154 -0.07759 -0.08543 14 1PY 0.08511 -0.32777 -0.00575 -0.27479 -0.00493 15 1PZ -0.07035 0.18803 0.11599 0.12392 0.10752 16 7 H 1S -0.14885 0.33407 0.11563 0.17014 0.01956 17 8 C 1S 0.41256 0.05469 0.00232 0.04361 0.03155 18 1PX -0.08629 -0.05587 -0.16227 0.07204 0.04077 19 1PY 0.03499 -0.08147 -0.04922 0.07337 -0.28356 20 1PZ -0.28147 -0.21113 0.12387 0.43350 -0.08849 21 9 H 1S 0.35444 0.15365 -0.04887 -0.26467 0.02220 22 10 C 1S -0.29379 -0.17830 -0.02243 -0.09341 -0.03045 23 1PX -0.01769 -0.14576 -0.30552 0.10865 -0.00419 24 1PY -0.13098 0.13424 -0.21544 -0.31904 0.05727 25 1PZ -0.23440 -0.12856 0.08621 -0.05867 0.42028 26 11 H 1S -0.19786 -0.13193 -0.23828 -0.08826 0.04786 27 12 H 1S -0.23113 -0.14073 0.13973 -0.03122 0.22646 28 13 O 1S -0.29431 -0.00845 -0.01843 -0.16574 -0.27614 29 1PX -0.10387 -0.04058 -0.16235 -0.07773 -0.21605 30 1PY 0.13998 -0.04279 -0.02357 0.32768 0.22300 31 1PZ -0.18381 -0.12714 0.09496 0.27135 -0.24678 32 14 Cl 1S 0.10604 -0.11552 0.14839 -0.05423 -0.02047 33 1PX -0.09016 0.17660 -0.32540 0.16031 0.04937 34 1PY -0.00104 -0.05574 -0.15273 -0.04870 0.02680 35 1PZ -0.03071 0.08320 -0.01388 0.07495 0.05158 36 1D 0 0.00310 -0.00325 0.00568 -0.00142 -0.00020 37 1D+1 -0.00605 0.01201 0.00129 0.00548 0.00370 38 1D-1 -0.00165 0.00295 0.00073 -0.00040 0.00107 39 1D+2 -0.00908 0.01780 -0.00344 0.00600 -0.00083 40 1D-2 0.00050 -0.00828 -0.00943 -0.00417 0.00128 11 12 13 14 15 O O O O O Eigenvalues -- -0.56285 -0.55267 -0.51933 -0.50609 -0.47649 1 1 C 1S 0.02478 0.10375 -0.02614 -0.01512 -0.07598 2 1PX 0.10658 0.11200 0.02052 -0.19112 0.09347 3 1PY -0.18609 0.33284 0.12074 -0.00730 -0.24168 4 1PZ 0.19001 -0.16200 0.20639 0.15408 -0.01824 5 2 H 1S -0.18118 0.21420 -0.04957 0.01656 -0.19771 6 3 C 1S 0.00871 -0.10728 0.04481 -0.06580 0.00659 7 1PX -0.05416 -0.25138 -0.14492 0.00489 -0.11035 8 1PY 0.08584 -0.05358 0.00894 0.42616 0.30432 9 1PZ 0.02253 -0.07979 0.38225 0.08744 -0.24689 10 4 H 1S 0.06112 -0.11096 0.20092 0.26445 0.08470 11 5 H 1S -0.00490 -0.06837 -0.26048 0.02114 0.23723 12 6 C 1S 0.03746 -0.01684 -0.02201 0.04294 0.02733 13 1PX 0.28192 0.10353 -0.25314 0.19520 0.00994 14 1PY 0.14223 -0.33009 0.08149 0.12483 0.05938 15 1PZ 0.05160 0.20650 0.08978 0.16347 -0.24996 16 7 H 1S 0.04295 0.26245 -0.11144 0.09709 -0.10450 17 8 C 1S -0.00126 -0.01646 0.09579 0.08386 0.02597 18 1PX 0.41484 0.07566 0.08787 -0.25915 0.01859 19 1PY 0.06798 0.11535 0.30649 0.13011 0.08435 20 1PZ 0.01226 -0.26679 -0.01367 0.02233 -0.10252 21 9 H 1S -0.09906 0.17657 0.06880 0.11404 0.12073 22 10 C 1S -0.07399 0.06054 -0.01533 -0.05397 -0.05063 23 1PX 0.29058 0.19441 -0.18869 0.30373 -0.01412 24 1PY 0.11656 -0.01520 -0.18086 -0.11563 -0.36429 25 1PZ -0.08068 0.16094 -0.18391 -0.08442 0.39092 26 11 H 1S 0.16739 0.16706 -0.21155 0.11945 -0.11317 27 12 H 1S -0.16321 0.10658 -0.05615 -0.10755 0.32855 28 13 O 1S -0.12817 0.15422 0.15433 0.14283 0.05899 29 1PX 0.37054 0.31361 0.42796 -0.20065 0.24541 30 1PY 0.38330 -0.22132 -0.02345 -0.31894 -0.07815 31 1PZ -0.12163 -0.13942 0.15688 0.28968 -0.00478 32 14 Cl 1S 0.08382 0.01416 -0.04950 0.05369 -0.00675 33 1PX -0.28979 -0.02153 0.18752 -0.29263 0.07292 34 1PY -0.07536 -0.18257 0.14304 -0.01477 0.04094 35 1PZ -0.02670 0.09061 0.11778 0.04820 -0.24794 36 1D 0 0.00235 0.00065 0.00008 0.00099 -0.00081 37 1D+1 0.00050 0.00541 0.00378 0.00326 -0.00564 38 1D-1 0.00121 -0.00163 0.00274 0.00090 -0.00027 39 1D+2 -0.00216 0.00301 -0.00134 -0.00296 0.00224 40 1D-2 -0.00178 -0.00778 0.00376 0.00074 0.00036 16 17 18 19 20 O O O O O Eigenvalues -- -0.46437 -0.46000 -0.40512 -0.38010 -0.36658 1 1 C 1S 0.04078 -0.02698 -0.05758 0.00929 -0.00175 2 1PX 0.41359 -0.11696 0.06791 0.06434 0.12707 3 1PY -0.02944 0.07586 0.12604 -0.06723 -0.23982 4 1PZ 0.21402 0.19072 -0.03790 -0.15687 -0.43765 5 2 H 1S -0.28467 0.00063 0.03463 0.00794 0.00079 6 3 C 1S 0.02736 -0.00240 0.00726 0.00328 0.00141 7 1PX -0.38880 0.10773 -0.05266 0.01418 -0.04441 8 1PY -0.10086 -0.02918 -0.04865 -0.06740 0.09056 9 1PZ -0.10458 -0.28876 0.01808 0.01992 0.15059 10 4 H 1S -0.09140 -0.16300 -0.01955 -0.03665 0.15944 11 5 H 1S -0.04192 0.22956 -0.04092 -0.02298 -0.11690 12 6 C 1S -0.01277 0.00856 0.02527 -0.00618 0.00154 13 1PX -0.23565 -0.09059 0.04912 0.02863 0.11964 14 1PY 0.09916 0.23333 -0.13776 -0.07355 -0.21343 15 1PZ -0.01230 0.36959 0.09415 -0.10179 -0.38428 16 7 H 1S -0.17862 0.00658 0.17091 0.00554 0.00139 17 8 C 1S -0.01198 -0.02932 -0.00612 0.01979 0.00548 18 1PX -0.07659 0.03790 0.00493 -0.02059 0.00201 19 1PY -0.04594 -0.03141 -0.00305 -0.07344 0.04057 20 1PZ -0.00610 -0.02731 0.00735 -0.19560 0.07606 21 9 H 1S 0.01165 -0.00891 -0.01693 0.30190 -0.09711 22 10 C 1S -0.01334 0.01796 0.00561 -0.11872 0.02471 23 1PX 0.37952 -0.11772 0.02376 -0.02874 0.03400 24 1PY 0.04903 -0.08993 0.02678 0.28896 -0.10012 25 1PZ 0.01450 0.12937 -0.04024 0.22813 -0.08002 26 11 H 1S 0.27245 -0.08667 0.02665 0.05876 -0.01138 27 12 H 1S -0.09636 0.15279 -0.03341 0.04416 -0.04016 28 13 O 1S 0.00073 -0.01536 -0.00244 0.00126 0.00324 29 1PX -0.22472 0.06971 -0.01116 0.06039 -0.00794 30 1PY -0.13232 0.01737 -0.00635 0.30620 -0.10012 31 1PZ 0.01062 -0.11092 -0.02732 0.70664 -0.21531 32 14 Cl 1S -0.04364 0.00535 0.00065 -0.00061 0.00021 33 1PX 0.25175 -0.22162 -0.16571 -0.05653 -0.15938 34 1PY 0.15388 0.35016 0.78778 0.13328 0.27987 35 1PZ 0.15206 0.55265 -0.50168 0.18356 0.50806 36 1D 0 0.00091 0.00209 0.00037 -0.00042 -0.00194 37 1D+1 0.00154 0.00886 0.00393 -0.00293 -0.01021 38 1D-1 0.00347 0.00358 -0.00014 -0.00140 -0.00451 39 1D+2 0.00106 -0.00483 0.00301 0.00175 0.00538 40 1D-2 0.00153 0.00472 -0.00487 -0.00171 -0.00463 21 22 23 24 25 V V V V V Eigenvalues -- 0.00822 0.01244 0.03106 0.10776 0.11777 1 1 C 1S -0.00192 -0.00463 0.05647 0.02484 0.08186 2 1PX 0.02810 -0.17957 0.07218 0.04367 0.13767 3 1PY -0.06585 0.32016 0.00839 0.02810 -0.00954 4 1PZ -0.11687 0.58323 0.02448 -0.02474 0.07253 5 2 H 1S 0.00193 -0.00024 0.06636 -0.04527 0.11676 6 3 C 1S 0.02950 0.00054 -0.08365 -0.08146 0.18026 7 1PX 0.01792 -0.00376 0.16973 -0.09100 0.45143 8 1PY -0.03728 -0.01031 0.06987 0.18831 -0.34262 9 1PZ 0.02484 -0.02160 0.01941 -0.04397 0.24256 10 4 H 1S 0.01368 -0.11009 -0.00116 -0.13876 -0.00321 11 5 H 1S -0.00927 0.08716 0.00970 0.01073 0.08294 12 6 C 1S 0.02556 0.01025 -0.32890 0.02356 0.00022 13 1PX -0.05951 0.16447 0.61766 0.00021 -0.06526 14 1PY 0.03672 -0.31451 0.14280 0.02145 -0.07646 15 1PZ 0.09907 -0.56996 0.10214 -0.00086 0.01002 16 7 H 1S -0.00174 -0.00311 0.02140 -0.00257 -0.02952 17 8 C 1S 0.00339 -0.00306 0.00226 0.43850 0.20860 18 1PX 0.72333 0.13442 0.04488 -0.07736 0.00719 19 1PY 0.29962 0.05219 0.01919 0.37957 -0.03239 20 1PZ -0.19096 -0.04103 -0.00856 0.26650 0.16574 21 9 H 1S -0.00143 -0.00087 -0.00254 -0.20519 -0.01279 22 10 C 1S -0.01210 0.01345 -0.01508 -0.14895 -0.28959 23 1PX -0.01800 -0.02212 0.01006 -0.18059 0.36096 24 1PY -0.02923 0.01102 -0.00533 0.54984 -0.19387 25 1PZ 0.02269 -0.00599 0.00086 0.28130 0.36337 26 11 H 1S -0.12600 -0.02410 -0.02366 -0.05292 -0.09795 27 12 H 1S 0.08544 0.02026 0.01085 -0.02884 -0.11255 28 13 O 1S -0.00060 0.00036 -0.00066 0.02746 -0.06354 29 1PX -0.47867 -0.08833 -0.02569 0.02479 0.09588 30 1PY -0.20169 -0.03263 -0.01420 -0.12721 -0.17810 31 1PZ 0.12542 0.02551 0.00615 -0.09168 0.00399 32 14 Cl 1S -0.00431 -0.00141 0.07237 -0.00065 -0.00589 33 1PX -0.03320 -0.04891 0.61147 -0.00351 -0.03890 34 1PY -0.02156 0.06138 0.17860 -0.00204 -0.00317 35 1PZ -0.02767 0.11688 0.09063 -0.00182 -0.00827 36 1D 0 0.00005 -0.00447 0.01280 -0.00015 -0.00092 37 1D+1 0.00239 -0.01026 -0.00631 0.00028 0.00068 38 1D-1 0.00060 -0.00306 -0.00215 0.00028 -0.00008 39 1D+2 0.00042 0.00477 -0.01980 0.00053 0.00152 40 1D-2 0.00170 -0.00531 -0.01259 0.00034 0.00021 26 27 28 29 30 V V V V V Eigenvalues -- 0.13561 0.15841 0.17071 0.17284 0.17910 1 1 C 1S 0.27871 0.00726 0.01266 -0.12864 -0.25014 2 1PX 0.53303 -0.00092 -0.08622 -0.11260 0.08785 3 1PY 0.22842 -0.05502 -0.04693 0.33596 0.36412 4 1PZ 0.03605 0.02810 0.05012 -0.18030 -0.17319 5 2 H 1S -0.03459 0.04778 -0.00358 -0.27295 -0.05415 6 3 C 1S -0.24510 -0.01779 0.07098 0.16378 0.09053 7 1PX 0.46187 -0.00525 0.06084 0.01614 0.08616 8 1PY 0.37302 -0.04472 -0.20885 -0.08029 -0.05568 9 1PZ -0.02749 0.08404 -0.22315 -0.20828 0.05930 10 4 H 1S -0.10167 -0.00865 0.26499 0.08302 -0.05950 11 5 H 1S -0.15003 0.09656 -0.21456 -0.29850 -0.02351 12 6 C 1S 0.15149 -0.01342 -0.07803 0.06761 0.27237 13 1PX -0.10909 -0.00305 -0.02276 0.04283 0.12206 14 1PY 0.01483 -0.05579 -0.03256 0.34976 0.33058 15 1PZ -0.04059 0.03441 -0.01302 -0.19479 -0.14261 16 7 H 1S -0.06066 -0.04108 0.05703 0.26917 0.01860 17 8 C 1S -0.09085 -0.42946 0.00421 -0.01999 -0.03161 18 1PX -0.02489 -0.12457 -0.25169 0.10701 -0.11812 19 1PY -0.01694 0.45160 0.26517 -0.12346 0.22397 20 1PZ -0.05713 0.26139 -0.31596 0.30403 -0.26228 21 9 H 1S 0.02437 0.47382 -0.34412 0.29600 -0.22381 22 10 C 1S 0.10904 -0.00937 -0.12050 0.00429 -0.09069 23 1PX 0.02119 0.07035 0.32008 0.17502 -0.16177 24 1PY 0.03992 0.04297 0.11641 0.11461 -0.24137 25 1PZ -0.13442 0.15506 -0.08241 -0.01761 0.19188 26 11 H 1S -0.15754 -0.10715 -0.24881 -0.21642 0.30624 27 12 H 1S 0.11737 -0.11084 0.35026 0.10014 -0.24164 28 13 O 1S 0.01904 0.16908 0.14160 -0.08047 0.10916 29 1PX -0.02002 -0.18857 -0.08532 0.06296 -0.09666 30 1PY 0.06513 0.30499 0.23437 -0.13643 0.17374 31 1PZ -0.00200 -0.24546 -0.04483 -0.01501 -0.02733 32 14 Cl 1S -0.01435 -0.00016 0.00143 0.00323 -0.00115 33 1PX -0.08658 -0.00170 0.00640 0.02262 0.00067 34 1PY -0.01753 0.00392 0.00421 -0.02190 -0.02715 35 1PZ -0.01699 -0.00319 0.00296 0.02133 0.01492 36 1D 0 -0.00294 0.00016 0.00047 -0.00053 -0.00189 37 1D+1 0.00196 0.00015 -0.00034 -0.00191 -0.00095 38 1D-1 0.00152 -0.00009 -0.00045 0.00032 0.00106 39 1D+2 0.00618 0.00000 -0.00117 -0.00074 0.00193 40 1D-2 0.00261 -0.00047 -0.00089 0.00254 0.00425 31 32 33 34 35 V V V V V Eigenvalues -- 0.18015 0.18326 0.20251 0.20479 0.21124 1 1 C 1S 0.08372 0.38986 -0.11718 -0.25561 0.19231 2 1PX -0.08317 -0.07567 0.02974 0.28226 -0.17227 3 1PY 0.05002 -0.05094 -0.23469 -0.01693 0.15102 4 1PZ -0.13402 0.04039 0.12840 0.09373 -0.14102 5 2 H 1S -0.22133 -0.30909 0.29039 0.36397 -0.34461 6 3 C 1S 0.04159 -0.13290 0.44847 -0.29908 0.05829 7 1PX -0.10597 0.17012 0.06239 -0.03305 0.07632 8 1PY 0.10437 -0.04433 0.27627 -0.16667 -0.04364 9 1PZ 0.47722 -0.12963 -0.04476 0.07705 0.11737 10 4 H 1S -0.40512 0.20946 -0.43252 0.23587 -0.06938 11 5 H 1S 0.39534 -0.05235 -0.39759 0.27107 0.03331 12 6 C 1S -0.15970 -0.38495 -0.15532 -0.01362 0.13250 13 1PX -0.10727 -0.24634 -0.09781 -0.09645 0.12055 14 1PY 0.16030 -0.02567 0.03446 0.24172 -0.16910 15 1PZ -0.09083 -0.07553 -0.04619 -0.16385 0.13138 16 7 H 1S 0.33647 0.45211 0.18652 0.23875 -0.31123 17 8 C 1S -0.02020 -0.01148 -0.03601 0.00297 -0.01787 18 1PX -0.07600 0.02013 -0.00420 0.03390 0.00190 19 1PY 0.00488 0.08027 0.05598 0.01175 0.05457 20 1PZ -0.13616 -0.00592 0.03495 0.12946 0.12422 21 9 H 1S -0.10987 -0.00312 0.04996 0.07542 0.08432 22 10 C 1S 0.03826 -0.09176 -0.20406 -0.26741 -0.42627 23 1PX 0.20949 -0.23452 -0.03948 -0.08223 -0.07115 24 1PY 0.02516 -0.11764 -0.08742 0.08242 -0.03417 25 1PZ -0.11023 0.09919 -0.06725 -0.22359 -0.23858 26 11 H 1S -0.20346 0.29779 0.20518 0.20161 0.33148 27 12 H 1S 0.13520 -0.16091 0.14810 0.32454 0.42839 28 13 O 1S 0.02955 0.02005 0.01400 -0.01729 -0.00003 29 1PX -0.00926 -0.03201 -0.01720 0.01039 -0.00261 30 1PY 0.06689 0.02031 0.01811 -0.03899 -0.01303 31 1PZ 0.00833 -0.01691 -0.02698 -0.02259 -0.03977 32 14 Cl 1S 0.00226 0.00137 0.00030 -0.00402 0.00100 33 1PX 0.01370 0.00288 0.00247 -0.01540 0.00141 34 1PY -0.00954 0.00723 -0.00684 -0.02712 0.01740 35 1PZ 0.00504 -0.00110 0.00417 0.01035 -0.00936 36 1D 0 0.00103 0.00179 0.00092 -0.00038 -0.00064 37 1D+1 -0.00064 -0.00037 -0.00074 -0.00102 0.00117 38 1D-1 -0.00054 -0.00115 -0.00140 -0.00071 0.00136 39 1D+2 -0.00233 -0.00312 -0.00305 -0.00139 0.00319 40 1D-2 -0.00005 -0.00296 -0.00088 0.00153 0.00015 36 37 38 39 40 V V V V V Eigenvalues -- 3.24138 3.24194 3.24267 3.25640 3.25653 1 1 C 1S 0.00441 0.00105 -0.01399 0.00004 0.00357 2 1PX -0.00536 0.00093 0.00596 -0.00077 -0.00321 3 1PY 0.00081 -0.00262 0.00549 0.00128 -0.00003 4 1PZ -0.00246 -0.00333 -0.00170 0.00226 -0.00103 5 2 H 1S 0.00661 -0.00015 -0.00361 0.00013 0.00524 6 3 C 1S 0.00016 0.00015 -0.00168 0.00000 0.00026 7 1PX -0.00028 -0.00001 0.00140 -0.00004 -0.00025 8 1PY 0.00016 -0.00028 0.00089 0.00006 -0.00005 9 1PZ -0.00021 -0.00032 -0.00009 0.00011 -0.00006 10 4 H 1S 0.00009 -0.00019 -0.00048 0.00010 0.00004 11 5 H 1S 0.00014 0.00017 -0.00036 -0.00008 0.00007 12 6 C 1S -0.02079 0.00551 -0.04133 -0.00022 0.00138 13 1PX 0.00526 0.00425 0.01832 -0.00016 -0.00090 14 1PY 0.01841 -0.01233 -0.00506 0.00053 0.00059 15 1PZ -0.01055 -0.02079 0.00554 0.00069 -0.00074 16 7 H 1S -0.01314 0.00126 -0.00371 -0.00007 0.00248 17 8 C 1S -0.00022 0.00029 -0.00026 0.00003 -0.00003 18 1PX 0.00027 -0.00040 0.00033 -0.00004 0.00005 19 1PY 0.00006 -0.00006 -0.00007 -0.00004 0.00002 20 1PZ -0.00009 -0.00003 -0.00004 0.00001 0.00003 21 9 H 1S -0.00009 0.00051 -0.00028 -0.00003 -0.00014 22 10 C 1S -0.00020 0.00012 -0.00047 0.00000 0.00002 23 1PX 0.00024 -0.00010 0.00053 0.00000 -0.00002 24 1PY 0.00015 -0.00009 0.00010 0.00000 0.00000 25 1PZ -0.00004 -0.00011 0.00005 0.00001 0.00000 26 11 H 1S -0.00002 0.00001 -0.00007 0.00000 0.00000 27 12 H 1S -0.00046 -0.00008 -0.00050 -0.00003 0.00002 28 13 O 1S -0.00004 0.00004 -0.00002 0.00001 0.00000 29 1PX 0.00010 -0.00009 0.00004 -0.00003 0.00000 30 1PY 0.00000 0.00001 -0.00003 -0.00001 0.00000 31 1PZ -0.00002 -0.00001 0.00000 0.00000 0.00001 32 14 Cl 1S 0.00095 -0.00026 0.00207 0.00000 -0.00002 33 1PX 0.00012 0.00002 0.00000 0.00000 -0.00013 34 1PY -0.00027 -0.00002 0.00015 -0.00002 -0.00002 35 1PZ 0.00017 -0.00005 -0.00009 0.00000 -0.00001 36 1D 0 -0.09085 0.29018 -0.42806 0.74646 0.40793 37 1D+1 0.62422 0.72716 0.04208 -0.02953 -0.27966 38 1D-1 0.04161 0.25677 0.12934 -0.47460 0.83082 39 1D+2 0.62109 -0.44842 0.45570 0.37538 0.25089 40 1D-2 -0.46198 0.34549 0.76694 0.27524 -0.04592 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11435 2 1PX -0.02367 1.01198 3 1PY 0.05493 -0.04627 1.01208 4 1PZ -0.04007 0.02946 -0.02433 1.01566 5 2 H 1S 0.56155 -0.47849 0.49103 -0.41303 0.83764 6 3 C 1S 0.23300 0.41165 0.11876 0.06137 -0.02036 7 1PX -0.44668 -0.58728 -0.23079 -0.10359 0.01348 8 1PY -0.19845 -0.30260 0.00522 -0.01322 0.01625 9 1PZ -0.03907 -0.08187 0.00670 0.12629 -0.00019 10 4 H 1S -0.00134 -0.01094 0.02576 0.03762 0.00462 11 5 H 1S -0.00813 0.00662 -0.01188 -0.03382 -0.00706 12 6 C 1S 0.33908 -0.18199 -0.45689 0.19552 0.00599 13 1PX 0.16764 0.13826 -0.29521 -0.09002 -0.02681 14 1PY 0.43087 -0.29100 -0.23383 0.56974 -0.02431 15 1PZ -0.18776 -0.09159 0.56670 0.62538 0.00533 16 7 H 1S -0.00936 0.00723 0.03722 -0.01604 0.08483 17 8 C 1S -0.00812 -0.01031 0.00224 0.00697 0.00152 18 1PX 0.00477 0.00586 0.00934 0.01017 -0.00548 19 1PY -0.00290 -0.00584 0.00381 0.00765 0.00100 20 1PZ -0.00345 -0.00613 -0.00234 -0.00155 0.00079 21 9 H 1S 0.00366 0.00787 -0.00427 -0.00455 -0.00032 22 10 C 1S -0.00071 -0.01100 0.00464 -0.00829 0.03589 23 1PX 0.01549 0.03220 0.01228 0.00990 -0.04534 24 1PY 0.01023 -0.00918 0.00833 -0.00973 0.03743 25 1PZ -0.00449 0.00822 -0.00519 -0.00286 -0.02323 26 11 H 1S 0.03936 0.05515 0.01329 0.00617 -0.00917 27 12 H 1S -0.00999 -0.01178 -0.00548 -0.00305 0.00501 28 13 O 1S 0.00023 -0.00065 -0.00020 -0.00029 0.00139 29 1PX -0.00399 -0.00435 -0.00641 -0.00863 0.00173 30 1PY 0.00344 0.00275 -0.00424 -0.00793 0.00515 31 1PZ 0.00142 0.00299 0.00102 0.00125 -0.00074 32 14 Cl 1S -0.00275 0.01060 0.00397 0.00105 -0.00231 33 1PX -0.02118 0.01716 0.03955 0.04500 -0.04705 34 1PY -0.05487 0.03901 -0.00946 -0.09309 -0.00352 35 1PZ 0.02446 0.04505 -0.09305 -0.13637 -0.01254 36 1D 0 -0.01685 0.00797 0.01095 0.00132 -0.00762 37 1D+1 -0.00616 -0.00166 0.00973 0.01980 -0.00366 38 1D-1 -0.00342 0.00108 0.00029 0.01131 -0.00608 39 1D+2 0.00593 0.00225 -0.01833 -0.00261 -0.00321 40 1D-2 0.03063 -0.01921 -0.00957 0.01102 0.01350 6 7 8 9 10 6 3 C 1S 1.07838 7 1PX 0.01589 0.96613 8 1PY 0.05253 0.01209 1.05520 9 1PZ -0.01573 -0.04670 0.03899 1.13400 10 4 H 1S 0.49998 -0.03111 0.65613 0.52192 0.84368 11 5 H 1S 0.50438 0.26821 0.25871 -0.75332 0.02968 12 6 C 1S -0.01284 0.03068 0.02587 -0.00477 0.02274 13 1PX 0.00324 -0.01779 -0.00714 0.02182 0.03007 14 1PY 0.00183 0.02241 -0.00981 -0.03395 -0.03095 15 1PZ -0.00348 -0.00010 -0.03608 -0.05914 -0.09991 16 7 H 1S -0.01295 0.01323 0.00747 0.00119 0.00151 17 8 C 1S -0.01693 -0.01742 0.02459 0.01827 0.04711 18 1PX -0.00958 -0.01198 0.02226 -0.00464 -0.00653 19 1PY 0.00038 -0.00583 0.00834 0.00578 0.04024 20 1PZ 0.00895 -0.00395 0.01554 0.00318 0.02841 21 9 H 1S -0.00916 -0.00787 -0.00063 -0.01663 -0.00580 22 10 C 1S 0.20873 0.28152 -0.31250 0.15818 -0.00564 23 1PX -0.30261 -0.26271 0.37010 -0.20206 -0.00184 24 1PY 0.26937 0.33228 -0.26982 0.20081 0.00440 25 1PZ -0.17409 -0.20178 0.21638 -0.03792 0.00657 26 11 H 1S -0.00608 0.01275 0.00124 0.00172 -0.00811 27 12 H 1S 0.00478 -0.00304 -0.00175 -0.00802 -0.00423 28 13 O 1S 0.00912 0.00991 -0.01242 0.00359 0.00121 29 1PX 0.00019 -0.00316 -0.00394 0.00484 0.00278 30 1PY 0.03757 0.04285 -0.05014 0.01598 -0.02257 31 1PZ -0.00612 -0.00130 0.00231 0.00083 -0.00924 32 14 Cl 1S 0.00369 -0.00651 -0.00435 0.00011 -0.00104 33 1PX 0.05486 -0.09355 -0.05243 -0.00799 -0.01487 34 1PY 0.02554 -0.04387 -0.01917 0.00297 0.00714 35 1PZ 0.00364 -0.00668 0.00060 0.01068 0.02126 36 1D 0 -0.00083 0.00041 -0.00019 -0.00052 -0.00149 37 1D+1 0.00017 -0.00019 -0.00042 -0.00033 -0.00159 38 1D-1 0.00052 -0.00050 -0.00033 0.00018 -0.00040 39 1D+2 0.00150 -0.00083 -0.00084 0.00016 0.00132 40 1D-2 0.00112 -0.00029 0.00000 -0.00048 0.00057 11 12 13 14 15 11 5 H 1S 0.85201 12 6 C 1S 0.03324 1.12962 13 1PX -0.01602 0.07594 0.89703 14 1PY 0.06875 -0.04690 -0.07184 1.04389 15 1PZ 0.05742 0.04852 -0.01225 -0.00664 1.06548 16 7 H 1S 0.00174 0.59560 0.38480 -0.52972 0.40906 17 8 C 1S -0.01369 -0.00449 0.00069 0.00109 -0.00562 18 1PX -0.00316 -0.00139 -0.01171 0.00665 0.00790 19 1PY -0.00931 -0.00170 -0.00192 0.00201 -0.00456 20 1PZ -0.00709 0.00254 0.00532 -0.00405 -0.00988 21 9 H 1S 0.02080 -0.00067 0.00238 0.00148 -0.00163 22 10 C 1S 0.00132 -0.02188 -0.01066 0.00280 0.00714 23 1PX 0.00207 0.01699 0.00696 -0.00073 -0.01326 24 1PY -0.01543 -0.00322 -0.00822 -0.01151 0.01810 25 1PZ 0.00918 -0.00660 -0.00010 0.01166 -0.01599 26 11 H 1S -0.00463 0.00804 0.00899 -0.00540 0.00128 27 12 H 1S 0.06202 -0.00145 0.00475 0.01025 0.01024 28 13 O 1S 0.00005 -0.00063 -0.00017 0.00015 -0.00061 29 1PX 0.00225 0.00804 0.00662 -0.00900 -0.00040 30 1PY 0.00809 0.00157 0.00061 -0.00272 0.00336 31 1PZ 0.00147 -0.00346 -0.00311 0.00373 0.00416 32 14 Cl 1S -0.00133 0.05435 -0.09317 -0.02152 -0.01656 33 1PX -0.00710 0.43544 -0.76748 -0.21874 -0.17331 34 1PY -0.01615 0.13629 -0.24816 0.04620 0.00522 35 1PZ -0.01678 0.05805 -0.15823 0.01390 0.13883 36 1D 0 -0.00041 -0.03041 0.00194 -0.00029 0.00636 37 1D+1 0.00108 0.01718 -0.00341 -0.00597 0.02992 38 1D-1 0.00040 0.00266 -0.00369 0.00427 0.00838 39 1D+2 0.00027 0.04675 0.00151 -0.01963 -0.00310 40 1D-2 0.00218 0.02618 -0.01075 0.02767 -0.00580 16 17 18 19 20 16 7 H 1S 0.82154 17 8 C 1S 0.00447 1.13582 18 1PX -0.01679 -0.05507 0.67686 19 1PY -0.00488 0.07858 -0.06855 0.81870 20 1PZ 0.00671 -0.08887 0.07370 0.03133 0.95730 21 9 H 1S 0.00299 0.59894 -0.22080 0.06969 -0.72075 22 10 C 1S 0.00578 0.22999 -0.05601 0.30849 0.26138 23 1PX -0.01581 0.06426 0.14878 0.10602 0.04071 24 1PY -0.00461 -0.37822 0.11977 -0.34594 -0.38107 25 1PZ -0.00109 -0.29183 0.04131 -0.37024 -0.20631 26 11 H 1S 0.00113 0.00427 0.08686 0.03583 -0.01758 27 12 H 1S 0.02437 0.00946 -0.05220 -0.03427 0.02632 28 13 O 1S 0.00073 0.15638 0.16834 -0.32521 0.12746 29 1PX 0.00120 -0.22990 0.59279 0.56537 -0.28585 30 1PY 0.00211 0.46868 0.56434 -0.30283 0.24761 31 1PZ -0.00032 -0.13841 -0.28675 0.25626 0.21188 32 14 Cl 1S -0.00737 0.00022 -0.00033 -0.00002 -0.00005 33 1PX -0.05700 0.00110 0.00313 0.00150 -0.00260 34 1PY 0.02919 0.00045 -0.00115 -0.00018 0.00034 35 1PZ -0.03316 0.00157 -0.00070 0.00151 0.00145 36 1D 0 -0.01176 -0.00044 0.00046 -0.00008 -0.00012 37 1D+1 0.02014 -0.00040 0.00027 -0.00016 0.00020 38 1D-1 0.00043 -0.00002 0.00016 -0.00001 -0.00010 39 1D+2 0.02999 0.00074 -0.00089 0.00001 0.00006 40 1D-2 -0.00528 -0.00008 0.00021 0.00023 -0.00002 21 22 23 24 25 21 9 H 1S 0.89824 22 10 C 1S -0.05067 1.10785 23 1PX -0.01543 0.01890 1.11852 24 1PY 0.08901 -0.01851 0.07370 1.08125 25 1PZ 0.08108 0.01851 -0.03863 -0.01603 1.13764 26 11 H 1S 0.02878 0.49855 0.72379 0.39588 0.10314 27 12 H 1S 0.05127 0.49947 -0.25834 -0.27124 0.74548 28 13 O 1S 0.05027 0.02283 -0.00068 -0.02423 -0.04127 29 1PX 0.04974 0.00628 -0.06336 -0.05178 0.02083 30 1PY -0.00873 -0.09076 -0.04286 0.09888 0.08937 31 1PZ 0.17596 -0.10301 0.00632 0.12302 0.09392 32 14 Cl 1S 0.00026 0.00065 -0.00025 -0.00050 0.00062 33 1PX 0.00250 0.00915 -0.00326 -0.00181 0.00552 34 1PY 0.00067 0.00054 0.00115 -0.00106 0.00099 35 1PZ 0.00027 -0.00086 0.00237 -0.00331 0.00353 36 1D 0 -0.00033 -0.00030 0.00043 0.00008 0.00023 37 1D+1 -0.00048 0.00022 -0.00033 0.00014 -0.00001 38 1D-1 -0.00002 -0.00010 0.00014 -0.00010 0.00011 39 1D+2 0.00073 0.00016 -0.00029 -0.00047 -0.00015 40 1D-2 -0.00002 0.00049 -0.00062 0.00026 -0.00013 26 27 28 29 30 26 11 H 1S 0.81813 27 12 H 1S 0.05200 0.81312 28 13 O 1S 0.00263 -0.00437 1.85209 29 1PX -0.08752 0.06508 0.13287 1.38907 30 1PY -0.03232 0.00764 -0.25439 0.05318 1.40453 31 1PZ 0.01892 -0.01070 0.10517 0.02338 0.20468 32 14 Cl 1S 0.00025 0.00049 0.00001 -0.00029 -0.00012 33 1PX 0.00326 0.00196 0.00008 -0.00626 -0.00192 34 1PY 0.00371 -0.00058 -0.00004 -0.00020 -0.00032 35 1PZ -0.00031 -0.00146 0.00010 -0.00079 -0.00118 36 1D 0 -0.00005 -0.00034 -0.00007 0.00014 -0.00001 37 1D+1 0.00012 0.00072 -0.00002 0.00010 0.00012 38 1D-1 0.00007 0.00010 -0.00001 -0.00007 -0.00004 39 1D+2 0.00033 0.00066 0.00008 -0.00010 0.00004 40 1D-2 -0.00011 0.00033 -0.00004 0.00012 0.00004 31 32 33 34 35 31 1PZ 1.81750 32 14 Cl 1S 0.00014 1.98891 33 1PX 0.00250 -0.09224 1.22518 34 1PY 0.00001 -0.02656 -0.21679 1.92214 35 1PZ -0.00049 -0.01365 -0.10568 -0.04577 1.95213 36 1D 0 0.00005 0.00013 -0.01659 -0.00412 -0.00134 37 1D+1 0.00003 -0.00001 0.00710 0.00378 0.00378 38 1D-1 0.00003 -0.00010 0.00282 0.00122 0.00125 39 1D+2 -0.00005 -0.00020 0.02592 0.00680 0.00268 40 1D-2 0.00000 -0.00021 0.01550 0.00533 0.00379 36 37 38 39 40 36 1D 0 0.00097 37 1D+1 -0.00023 0.00113 38 1D-1 0.00002 0.00030 0.00015 39 1D+2 -0.00126 0.00069 0.00004 0.00231 40 1D-2 -0.00098 0.00005 0.00007 0.00061 0.00181 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11435 2 1PX 0.00000 1.01198 3 1PY 0.00000 0.00000 1.01208 4 1PZ 0.00000 0.00000 0.00000 1.01566 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83764 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 6 7 8 9 10 6 3 C 1S 1.07838 7 1PX 0.00000 0.96613 8 1PY 0.00000 0.00000 1.05520 9 1PZ 0.00000 0.00000 0.00000 1.13400 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84368 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 0.85201 12 6 C 1S 0.00000 1.12962 13 1PX 0.00000 0.00000 0.89703 14 1PY 0.00000 0.00000 0.00000 1.04389 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.06548 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 0.82154 17 8 C 1S 0.00000 1.13582 18 1PX 0.00000 0.00000 0.67686 19 1PY 0.00000 0.00000 0.00000 0.81870 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95730 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 0.89824 22 10 C 1S 0.00000 1.10785 23 1PX 0.00000 0.00000 1.11852 24 1PY 0.00000 0.00000 0.00000 1.08125 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.13764 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 0.81813 27 12 H 1S 0.00000 0.81312 28 13 O 1S 0.00000 0.00000 1.85209 29 1PX 0.00000 0.00000 0.00000 1.38907 30 1PY 0.00000 0.00000 0.00000 0.00000 1.40453 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 1.81750 32 14 Cl 1S 0.00000 1.98891 33 1PX 0.00000 0.00000 1.22518 34 1PY 0.00000 0.00000 0.00000 1.92214 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.95213 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 0.00097 37 1D+1 0.00000 0.00113 38 1D-1 0.00000 0.00000 0.00015 39 1D+2 0.00000 0.00000 0.00000 0.00231 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00181 Gross orbital populations: 1 1 1 C 1S 1.11435 2 1PX 1.01198 3 1PY 1.01208 4 1PZ 1.01566 5 2 H 1S 0.83764 6 3 C 1S 1.07838 7 1PX 0.96613 8 1PY 1.05520 9 1PZ 1.13400 10 4 H 1S 0.84368 11 5 H 1S 0.85201 12 6 C 1S 1.12962 13 1PX 0.89703 14 1PY 1.04389 15 1PZ 1.06548 16 7 H 1S 0.82154 17 8 C 1S 1.13582 18 1PX 0.67686 19 1PY 0.81870 20 1PZ 0.95730 21 9 H 1S 0.89824 22 10 C 1S 1.10785 23 1PX 1.11852 24 1PY 1.08125 25 1PZ 1.13764 26 11 H 1S 0.81813 27 12 H 1S 0.81312 28 13 O 1S 1.85209 29 1PX 1.38907 30 1PY 1.40453 31 1PZ 1.81750 32 14 Cl 1S 1.98891 33 1PX 1.22518 34 1PY 1.92214 35 1PZ 1.95213 36 1D 0 0.00097 37 1D+1 0.00113 38 1D-1 0.00015 39 1D+2 0.00231 40 1D-2 0.00181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154066 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837645 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.233703 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843679 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852015 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136014 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 0.821543 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.588678 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.898236 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.445256 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813120 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 6.463183 0.000000 14 Cl 0.000000 7.094736 Mulliken charges: 1 1 C -0.154066 2 H 0.162355 3 C -0.233703 4 H 0.156321 5 H 0.147985 6 C -0.136014 7 H 0.178457 8 C 0.411322 9 H 0.101764 10 C -0.445256 11 H 0.181873 12 H 0.186880 13 O -0.463183 14 Cl -0.094736 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008289 3 C 0.070603 6 C 0.042443 8 C 0.513086 10 C -0.076502 13 O -0.463183 14 Cl -0.094736 APT charges: 1 1 C -0.148418 2 H 0.168732 3 C -0.273007 4 H 0.164565 5 H 0.155274 6 C 0.216261 7 H 0.166010 8 C 0.879930 9 H 0.025744 10 C -0.658160 11 H 0.203055 12 H 0.193729 13 O -0.692903 14 Cl -0.400803 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020314 3 C 0.046832 6 C 0.382271 8 C 0.905674 10 C -0.261376 13 O -0.692903 14 Cl -0.400803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5511 Y= 3.5899 Z= -0.5724 Tot= 3.6768 N-N= 1.788563943062D+02 E-N=-3.096198832797D+02 KE=-2.196631802579D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177205 -0.939819 2 O -1.080427 -1.039413 3 O -1.008650 -0.806415 4 O -0.940764 -0.735088 5 O -0.870636 -0.778847 6 O -0.790857 -0.736787 7 O -0.722385 -0.691002 8 O -0.633155 -0.551732 9 O -0.607144 -0.503007 10 O -0.591316 -0.507744 11 O -0.562846 -0.438036 12 O -0.552675 -0.466394 13 O -0.519334 -0.429377 14 O -0.506088 -0.402694 15 O -0.476489 -0.428253 16 O -0.464365 -0.406082 17 O -0.459996 -0.357749 18 O -0.405122 -0.235544 19 O -0.380097 -0.245484 20 O -0.366580 -0.283691 21 V 0.008223 -0.193402 22 V 0.012439 -0.247454 23 V 0.031059 -0.149994 24 V 0.107760 -0.186972 25 V 0.117771 -0.179514 26 V 0.135612 -0.184758 27 V 0.158410 -0.130706 28 V 0.170705 -0.182107 29 V 0.172837 -0.193357 30 V 0.179101 -0.157787 31 V 0.180148 -0.232479 32 V 0.183257 -0.243927 33 V 0.202509 -0.240612 34 V 0.204795 -0.220528 35 V 0.211240 -0.230191 36 V 3.241379 3.212505 37 V 3.241941 3.211120 38 V 3.242669 3.214383 39 V 3.256400 3.212975 40 V 3.256535 3.213151 Total kinetic energy from orbitals=-2.196631802579D+01 Exact polarizability: 60.966 8.914 61.723 2.142 -7.862 30.835 Approx polarizability: 39.217 5.439 45.559 2.315 -7.833 22.337 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7341 -0.4141 -0.1825 0.1796 0.3648 1.3102 Low frequencies --- 17.9677 53.7347 82.7323 Diagonal vibrational polarizability: 913.9345365 166.3858522 96.3642778 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 -- 17.9672 53.7346 82.7323 Red. masses -- 6.0840 2.1304 2.2835 Frc consts -- 0.0012 0.0036 0.0092 IR Inten -- 13.3488 1.4645 6.5494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.06 0.05 -0.05 -0.11 0.01 -0.08 -0.08 2 1 0.06 -0.11 -0.23 0.16 -0.25 -0.48 0.06 -0.15 -0.23 3 6 -0.02 -0.08 0.00 0.00 0.03 0.06 -0.01 -0.06 -0.02 4 1 -0.03 -0.09 0.01 -0.10 -0.06 0.17 -0.07 -0.05 -0.02 5 1 0.04 -0.08 0.03 0.06 0.17 0.14 0.04 -0.06 0.00 6 6 -0.12 0.05 0.08 -0.03 0.11 0.19 -0.05 0.00 0.05 7 1 -0.20 0.12 0.24 -0.13 0.33 0.57 -0.10 0.06 0.17 8 6 -0.04 -0.11 0.05 -0.08 0.00 -0.01 0.24 0.10 -0.05 9 1 -0.53 -0.34 0.17 -0.17 0.00 0.02 0.69 0.32 -0.17 10 6 -0.06 -0.11 0.03 0.02 0.01 0.00 -0.02 -0.03 0.05 11 1 -0.06 -0.13 0.09 0.04 -0.01 -0.07 -0.10 0.03 0.28 12 1 -0.10 -0.12 0.02 0.08 0.02 0.02 -0.17 -0.18 -0.04 13 8 0.48 0.11 -0.08 -0.07 -0.01 -0.05 -0.01 -0.01 -0.02 14 17 -0.11 0.08 -0.01 0.05 -0.04 -0.03 -0.06 0.03 0.03 4 5 6 A A A Frequencies -- 176.8918 201.8365 278.9432 Red. masses -- 3.0843 3.5947 2.9555 Frc consts -- 0.0569 0.0863 0.1355 IR Inten -- 1.8032 1.1631 1.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 0.11 -0.09 0.15 0.24 -0.05 0.15 -0.07 2 1 0.00 -0.15 0.10 -0.13 0.20 0.33 0.02 0.20 -0.08 3 6 -0.02 -0.02 0.05 0.01 -0.02 -0.11 -0.03 0.06 0.14 4 1 -0.09 -0.08 0.14 0.30 0.15 -0.33 -0.07 -0.19 0.48 5 1 -0.17 0.11 0.05 -0.13 -0.32 -0.28 0.00 0.42 0.30 6 6 -0.04 -0.12 0.09 -0.08 0.14 0.23 -0.07 0.14 -0.11 7 1 -0.13 -0.17 0.11 -0.08 0.17 0.26 0.02 0.18 -0.13 8 6 0.06 0.01 -0.03 0.09 -0.04 -0.05 0.09 -0.09 -0.08 9 1 0.02 -0.07 -0.02 0.24 -0.04 -0.10 0.24 -0.16 -0.12 10 6 0.21 0.11 -0.13 -0.03 -0.04 -0.08 0.03 -0.05 -0.14 11 1 0.22 0.22 -0.49 -0.04 -0.04 0.00 0.05 -0.03 -0.23 12 1 0.53 0.22 0.00 -0.09 -0.05 -0.10 0.16 -0.09 -0.10 13 8 0.00 0.01 0.06 0.03 -0.04 0.03 0.05 -0.05 0.11 14 17 -0.09 0.05 -0.06 0.02 -0.05 -0.08 -0.03 -0.06 0.03 7 8 9 A A A Frequencies -- 343.4811 471.3357 571.4370 Red. masses -- 4.3636 4.2408 3.9333 Frc consts -- 0.3033 0.5551 0.7567 IR Inten -- 3.3371 8.6314 9.3234 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.03 0.20 -0.04 0.06 0.14 -0.04 0.07 2 1 0.17 0.22 -0.03 0.26 0.01 0.04 0.04 -0.15 0.03 3 6 0.15 -0.04 -0.03 0.22 0.03 0.00 0.06 0.33 -0.06 4 1 0.20 0.11 -0.25 0.28 0.05 -0.03 -0.01 0.21 0.09 5 1 0.18 -0.29 -0.13 0.21 -0.01 -0.02 -0.01 0.52 0.01 6 6 -0.13 0.14 -0.10 -0.02 0.00 -0.01 0.06 -0.05 0.03 7 1 -0.11 0.14 -0.10 -0.13 -0.08 0.01 -0.09 -0.14 0.05 8 6 0.02 0.06 0.14 -0.10 0.05 -0.21 0.06 -0.07 0.11 9 1 -0.19 0.17 0.20 -0.14 -0.13 -0.19 0.06 -0.05 0.09 10 6 0.22 0.10 0.15 0.02 -0.09 -0.04 -0.09 0.10 -0.08 11 1 0.23 0.14 -0.05 0.07 -0.35 0.35 -0.08 -0.06 0.24 12 1 0.32 0.25 0.22 -0.24 -0.35 -0.19 -0.50 0.15 -0.17 13 8 -0.02 -0.06 -0.13 -0.06 0.22 0.14 0.05 -0.16 -0.06 14 17 -0.12 -0.11 0.02 -0.09 -0.06 0.00 -0.08 -0.03 -0.01 10 11 12 A A A Frequencies -- 741.8157 794.0182 846.4117 Red. masses -- 1.3783 1.5523 5.9541 Frc consts -- 0.4469 0.5766 2.5132 IR Inten -- 48.3991 16.1635 87.7926 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.04 0.03 0.07 -0.13 0.16 -0.12 2 1 0.09 -0.10 -0.16 0.12 -0.24 -0.45 -0.36 -0.08 -0.07 3 6 0.01 0.05 0.04 -0.04 0.05 0.10 -0.02 -0.02 0.01 4 1 0.14 0.18 -0.15 0.18 0.28 -0.25 0.04 -0.02 0.00 5 1 0.04 -0.19 -0.05 -0.16 -0.35 -0.13 0.15 -0.11 0.04 6 6 0.05 -0.02 -0.03 0.00 -0.06 -0.12 0.52 0.00 0.14 7 1 -0.03 0.04 0.11 -0.11 0.21 0.34 0.45 0.08 0.17 8 6 -0.06 -0.03 0.00 0.04 -0.01 -0.04 0.04 0.01 -0.05 9 1 0.48 0.20 -0.14 -0.22 -0.17 0.03 -0.28 -0.11 0.05 10 6 -0.11 -0.05 0.03 0.04 0.03 -0.02 0.07 -0.04 0.06 11 1 0.06 -0.10 -0.55 -0.03 0.06 0.19 -0.02 0.08 0.12 12 1 0.30 0.24 0.22 -0.04 -0.19 -0.11 0.18 -0.21 0.03 13 8 0.03 0.02 -0.01 -0.01 -0.03 0.01 -0.02 0.00 0.02 14 17 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.16 -0.03 -0.03 13 14 15 A A A Frequencies -- 903.4686 961.1164 990.7497 Red. masses -- 1.5304 1.2791 1.8325 Frc consts -- 0.7360 0.6961 1.0598 IR Inten -- 83.4078 12.4513 27.5126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.07 0.05 -0.06 -0.09 0.12 0.02 0.06 2 1 -0.03 0.06 0.10 -0.18 0.35 0.66 0.23 0.01 -0.09 3 6 0.04 -0.07 -0.10 -0.02 0.05 0.05 -0.01 -0.07 -0.02 4 1 0.01 -0.30 0.27 -0.15 0.18 -0.17 0.07 -0.11 0.08 5 1 -0.02 0.31 0.06 0.11 -0.14 0.01 0.06 0.03 0.03 6 6 0.04 -0.06 -0.11 -0.01 -0.01 -0.02 0.02 0.04 -0.02 7 1 -0.19 0.37 0.67 -0.13 0.22 0.39 -0.05 -0.04 -0.03 8 6 -0.02 0.03 0.05 0.02 -0.02 -0.05 0.11 0.07 0.02 9 1 0.09 0.13 0.02 -0.08 -0.10 -0.02 -0.46 -0.18 0.16 10 6 0.00 -0.02 -0.02 -0.02 0.02 0.03 -0.16 -0.03 -0.04 11 1 0.03 -0.06 0.01 -0.06 0.10 -0.04 -0.36 0.53 -0.29 12 1 -0.10 0.13 0.01 0.11 -0.10 0.01 0.23 -0.11 0.05 13 8 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.03 -0.01 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 1059.4887 1084.7679 1136.7111 Red. masses -- 2.4334 1.8633 1.2965 Frc consts -- 1.6093 1.2919 0.9870 IR Inten -- 19.3323 12.6172 10.8633 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.06 -0.06 -0.04 -0.09 0.02 0.00 0.02 2 1 0.22 0.27 0.15 -0.21 0.00 0.14 0.17 0.11 -0.02 3 6 -0.04 -0.14 0.14 0.03 0.08 0.03 -0.02 -0.07 0.04 4 1 0.27 -0.04 0.02 0.62 0.01 0.09 -0.24 0.00 -0.03 5 1 -0.45 -0.30 -0.13 -0.21 -0.03 -0.10 -0.09 -0.07 0.00 6 6 0.08 0.06 0.01 -0.03 -0.03 0.02 0.02 0.02 0.00 7 1 0.07 0.06 0.01 0.00 -0.01 0.02 0.09 0.06 0.00 8 6 -0.09 0.02 0.13 0.10 0.11 0.09 0.08 0.00 -0.08 9 1 0.33 0.12 -0.01 -0.33 0.05 0.20 -0.23 -0.16 0.01 10 6 -0.01 0.07 -0.18 -0.02 -0.13 -0.07 -0.04 0.05 0.03 11 1 -0.08 0.08 0.19 0.20 -0.41 -0.21 0.22 -0.41 -0.11 12 1 -0.33 -0.01 -0.24 0.00 0.08 0.02 -0.37 0.62 0.11 13 8 0.01 0.01 -0.03 -0.03 0.02 0.00 -0.01 -0.01 0.01 14 17 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1168.6927 1201.1494 1214.9480 Red. masses -- 1.4022 1.5010 1.0935 Frc consts -- 1.1284 1.2759 0.9510 IR Inten -- 10.5772 1.7680 8.6042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.10 -0.01 -0.03 0.01 -0.04 0.03 2 1 0.04 0.01 -0.05 -0.01 0.05 -0.01 0.20 0.11 -0.01 3 6 0.03 -0.01 0.03 0.11 -0.03 0.05 0.01 0.02 -0.02 4 1 -0.50 0.12 -0.18 0.50 -0.01 0.05 -0.15 0.04 -0.05 5 1 0.66 -0.21 0.18 0.49 -0.01 0.20 -0.15 0.08 -0.05 6 6 0.00 -0.02 0.00 -0.04 -0.07 0.03 -0.04 -0.03 0.00 7 1 -0.01 -0.02 0.02 0.20 0.09 0.01 0.69 0.46 -0.06 8 6 0.01 0.06 0.10 -0.01 -0.02 -0.04 0.00 0.01 0.02 9 1 0.01 -0.02 0.07 0.08 -0.18 -0.08 0.00 0.00 0.01 10 6 -0.02 -0.01 -0.12 -0.05 0.08 -0.03 -0.02 -0.03 -0.02 11 1 0.12 -0.24 -0.11 -0.20 0.32 0.15 -0.02 -0.10 0.23 12 1 -0.04 -0.17 -0.16 -0.09 0.38 0.07 0.33 -0.03 0.09 13 8 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 1225.9317 1251.6159 1273.2024 Red. masses -- 1.0966 1.1151 1.2339 Frc consts -- 0.9710 1.0292 1.1785 IR Inten -- 77.9886 37.3652 3.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.00 0.00 0.03 0.00 0.01 2 1 -0.08 -0.06 0.01 0.01 0.01 0.00 -0.11 -0.11 0.03 3 6 -0.02 0.00 0.00 -0.05 -0.08 0.01 -0.04 0.03 0.01 4 1 -0.07 0.01 -0.02 0.22 0.37 -0.54 -0.08 0.00 0.02 5 1 0.00 -0.03 -0.01 0.02 0.63 0.29 0.17 -0.16 0.02 6 6 0.02 0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 7 1 -0.32 -0.20 0.03 -0.02 -0.01 0.00 0.09 0.07 -0.02 8 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 9 1 0.04 -0.12 -0.03 -0.05 0.16 0.04 -0.25 0.76 0.14 10 6 -0.03 -0.03 -0.07 0.01 0.00 -0.01 0.05 -0.08 -0.05 11 1 -0.06 -0.15 0.60 0.04 -0.08 0.01 -0.16 0.23 0.10 12 1 0.50 0.34 0.24 0.01 -0.03 -0.01 -0.15 0.32 0.02 13 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.03 14 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1288.2644 1313.3208 1335.0793 Red. masses -- 1.2981 1.7050 1.7478 Frc consts -- 1.2693 1.7326 1.8355 IR Inten -- 16.2973 58.8094 11.7101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.03 0.01 0.01 -0.06 0.02 -0.02 2 1 0.56 0.52 -0.12 -0.40 -0.36 0.06 -0.34 -0.25 0.03 3 6 0.07 0.02 0.00 0.05 -0.07 0.01 0.23 -0.03 0.08 4 1 -0.08 0.00 0.01 0.12 -0.13 0.14 -0.49 0.16 -0.22 5 1 -0.14 0.03 -0.07 0.03 -0.09 -0.02 -0.52 0.16 -0.12 6 6 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.23 0.05 0.07 0.08 -0.03 -0.04 -0.01 0.00 8 6 0.01 -0.03 -0.03 0.02 -0.04 -0.04 0.00 0.00 0.01 9 1 -0.16 0.41 0.08 -0.17 0.42 0.09 0.00 -0.02 0.00 10 6 -0.04 0.04 0.00 -0.12 0.19 -0.01 -0.03 -0.04 -0.02 11 1 0.00 -0.04 0.02 0.18 -0.38 0.03 -0.15 0.28 -0.07 12 1 0.16 -0.13 -0.01 0.28 -0.33 -0.06 -0.09 0.10 0.02 13 8 0.01 -0.02 0.02 0.02 -0.03 0.02 0.00 0.01 0.00 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 -- 1780.2876 1789.7940 2646.6891 Red. masses -- 8.9294 11.3948 1.0696 Frc consts -- 16.6746 21.5061 4.4145 IR Inten -- 24.9808 247.4169 3.3566 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.53 -0.20 -0.04 -0.07 0.03 0.00 0.00 0.00 2 1 -0.22 0.11 -0.13 0.02 -0.02 0.02 0.00 0.00 0.00 3 6 -0.05 -0.05 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 4 1 -0.16 0.02 0.03 0.02 -0.02 -0.01 0.00 0.04 0.03 5 1 -0.18 -0.04 -0.12 0.03 -0.01 0.01 -0.02 -0.03 0.06 6 6 -0.21 -0.47 0.19 0.03 0.07 -0.03 0.00 0.00 0.00 7 1 0.19 -0.24 0.19 -0.02 0.03 -0.02 0.00 0.00 0.00 8 6 -0.03 0.07 -0.02 -0.32 0.63 -0.21 -0.02 0.01 -0.07 9 1 -0.01 0.01 -0.03 -0.12 0.09 -0.32 0.29 -0.11 0.91 10 6 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.01 11 1 0.02 -0.02 0.01 0.05 0.08 -0.06 0.08 0.04 0.02 12 1 -0.01 0.01 0.01 -0.10 0.06 0.05 0.05 0.07 -0.20 13 8 0.02 -0.05 0.02 0.23 -0.45 0.19 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 31 32 33 A A A Frequencies -- 2652.2091 2661.4589 2721.4225 Red. masses -- 1.0793 1.0837 1.0677 Frc consts -- 4.4729 4.5229 4.6589 IR Inten -- 35.7206 101.3451 30.4274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 2 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.31 -0.32 0.27 3 6 0.01 -0.02 -0.06 -0.01 0.02 0.05 -0.01 -0.02 0.00 4 1 0.00 0.45 0.30 0.00 -0.40 -0.27 -0.01 0.20 0.15 5 1 -0.19 -0.22 0.49 0.12 0.15 -0.31 0.08 0.08 -0.22 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 7 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.39 0.52 -0.41 8 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.06 0.02 -0.20 -0.04 0.01 -0.11 0.00 0.00 0.00 10 6 -0.03 -0.02 0.02 -0.05 -0.03 0.03 0.00 0.00 0.00 11 1 0.33 0.17 0.08 0.52 0.27 0.12 0.06 0.03 0.01 12 1 0.10 0.12 -0.39 0.11 0.14 -0.47 -0.01 0.00 0.01 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 -- 2731.5389 2740.7797 2742.7823 Red. masses -- 1.0544 1.0705 1.0570 Frc consts -- 4.6354 4.7380 4.6850 IR Inten -- 34.1879 146.9911 132.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.03 -0.04 0.03 -0.01 0.02 -0.01 2 1 0.03 -0.03 0.03 -0.45 0.48 -0.40 0.20 -0.22 0.18 3 6 0.01 0.05 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 4 1 0.02 -0.50 -0.38 0.00 0.07 0.06 0.00 -0.03 -0.03 5 1 -0.22 -0.22 0.59 0.03 0.02 -0.07 -0.04 -0.05 0.12 6 6 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 7 1 -0.19 0.26 -0.20 -0.22 0.30 -0.23 0.12 -0.17 0.13 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 9 1 0.00 0.00 0.00 0.01 0.00 0.03 0.02 0.00 0.07 10 6 0.00 0.01 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.05 11 1 -0.07 -0.04 -0.02 0.28 0.15 0.05 0.53 0.28 0.09 12 1 0.00 0.00 0.01 -0.09 -0.10 0.28 -0.19 -0.21 0.59 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 ------------------- - 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 -- 474.897641811.609202185.60189 X 0.99993 0.01119 0.00278 Y -0.01117 0.99990 -0.00859 Z -0.00288 0.00856 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18238 0.04781 0.03963 Rotational constants (GHZ): 3.80027 0.99621 0.82574 Zero-point vibrational energy 265906.4 (Joules/Mol) 63.55315 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.85 77.31 119.03 254.51 290.40 (Kelvin) 401.34 494.19 678.15 822.17 1067.31 1142.41 1217.80 1299.89 1382.83 1425.47 1524.37 1560.74 1635.47 1681.49 1728.18 1748.04 1763.84 1800.79 1831.85 1853.52 1889.57 1920.88 2561.43 2575.11 3807.99 3815.93 3829.24 3915.52 3930.07 3943.37 3946.25 Zero-point correction= 0.101278 (Hartree/Particle) Thermal correction to Energy= 0.109587 Thermal correction to Enthalpy= 0.110531 Thermal correction to Gibbs Free Energy= 0.065619 Sum of electronic and zero-point Energies= 0.048440 Sum of electronic and thermal Energies= 0.056748 Sum of electronic and thermal Enthalpies= 0.057692 Sum of electronic and thermal Free Energies= 0.012781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.767 27.090 94.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 29.021 Vibrational 66.989 21.128 25.292 Vibration 1 0.593 1.986 6.847 Vibration 2 0.596 1.976 4.675 Vibration 3 0.600 1.961 3.825 Vibration 4 0.628 1.871 2.361 Vibration 5 0.639 1.837 2.116 Vibration 6 0.679 1.712 1.540 Vibration 7 0.722 1.589 1.196 Vibration 8 0.828 1.314 0.734 Vibration 9 0.928 1.093 0.501 Q Log10(Q) Ln(Q) Total Bot 0.656923D-30 -30.182485 -69.497741 Total V=0 0.252487D+17 16.402240 37.767553 Vib (Bot) 0.265564D-43 -43.575830 -100.337057 Vib (Bot) 1 0.115299D+02 1.061826 2.444945 Vib (Bot) 2 0.384567D+01 0.584972 1.346948 Vib (Bot) 3 0.248821D+01 0.395886 0.911562 Vib (Bot) 4 0.113665D+01 0.055628 0.128087 Vib (Bot) 5 0.987209D+00 -0.005591 -0.012873 Vib (Bot) 6 0.689634D+00 -0.161381 -0.371594 Vib (Bot) 7 0.539404D+00 -0.268086 -0.617290 Vib (Bot) 8 0.357461D+00 -0.446771 -1.028728 Vib (Bot) 9 0.268948D+00 -0.570332 -1.313237 Vib (V=0) 0.102069D+04 3.008895 6.928237 Vib (V=0) 1 0.120407D+02 1.080653 2.488297 Vib (V=0) 2 0.437804D+01 0.641279 1.476601 Vib (V=0) 3 0.303795D+01 0.482580 1.111181 Vib (V=0) 4 0.174176D+01 0.240989 0.554898 Vib (V=0) 5 0.160661D+01 0.205910 0.474125 Vib (V=0) 6 0.135182D+01 0.130919 0.301451 Vib (V=0) 7 0.123550D+01 0.091842 0.211474 Vib (V=0) 8 0.111464D+01 0.047133 0.108529 Vib (V=0) 9 0.106774D+01 0.028467 0.065548 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.503942D+08 7.702381 17.735387 Rotational 0.490867D+06 5.690964 13.103929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003818 0.000003818 -0.000001771 2 1 0.000000459 0.000001298 -0.000000429 3 6 -0.000003072 0.000000671 -0.000000117 4 1 -0.000001235 -0.000000918 0.000000819 5 1 0.000000367 -0.000000885 0.000000635 6 6 0.000004483 -0.000004074 0.000000195 7 1 0.000000151 -0.000000976 0.000001860 8 6 -0.000002538 -0.000003546 0.000000103 9 1 0.000000145 0.000000889 -0.000000630 10 6 0.000006889 -0.000000113 0.000009912 11 1 -0.000005011 0.000000897 -0.000004285 12 1 0.000001523 0.000001609 -0.000006533 13 8 -0.000000143 0.000001511 0.000000093 14 17 0.000001799 -0.000000181 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009912 RMS 0.000002900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008499 RMS 0.000001924 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 --- 0.00011 0.00044 0.00293 0.01820 0.02147 Eigenvalues --- 0.03110 0.03291 0.03538 0.03718 0.04684 Eigenvalues --- 0.04995 0.07387 0.08130 0.09186 0.09726 Eigenvalues --- 0.10904 0.11296 0.11446 0.14157 0.15214 Eigenvalues --- 0.15263 0.16071 0.20459 0.25151 0.25189 Eigenvalues --- 0.26120 0.26893 0.27170 0.27329 0.28562 Eigenvalues --- 0.30340 0.34583 0.40011 0.46017 0.78979 Eigenvalues --- 0.89013 Angle between quadratic step and forces= 84.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020836 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07072 0.00000 0.00000 0.00000 0.00000 2.07071 R2 2.83313 0.00000 0.00000 0.00000 0.00000 2.83313 R3 2.51771 -0.00001 0.00000 -0.00001 -0.00001 2.51770 R4 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 R5 2.10309 0.00000 0.00000 0.00000 0.00000 2.10310 R6 2.88685 0.00000 0.00000 0.00000 0.00000 2.88686 R7 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R8 3.26795 0.00000 0.00000 0.00000 0.00000 3.26794 R9 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 R10 2.85934 0.00000 0.00000 -0.00001 -0.00001 2.85933 R11 2.28648 0.00000 0.00000 0.00000 0.00000 2.28648 R12 2.10172 0.00000 0.00000 -0.00002 -0.00002 2.10170 R13 2.10040 0.00001 0.00000 0.00003 0.00003 2.10043 A1 1.98488 0.00000 0.00000 0.00000 0.00000 1.98488 A2 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A3 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A4 1.88509 0.00000 0.00000 -0.00001 -0.00001 1.88508 A5 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A6 2.02077 0.00000 0.00000 0.00000 0.00000 2.02076 A7 1.83447 0.00000 0.00000 -0.00001 -0.00001 1.83446 A8 1.90005 0.00000 0.00000 0.00001 0.00001 1.90006 A9 1.91381 0.00000 0.00000 0.00000 0.00000 1.91381 A10 2.21625 0.00000 0.00000 0.00000 0.00000 2.21625 A11 2.09553 0.00000 0.00000 -0.00001 -0.00001 2.09552 A12 1.97141 0.00000 0.00000 0.00000 0.00000 1.97141 A13 2.02930 0.00000 0.00000 0.00000 0.00000 2.02930 A14 2.13119 0.00000 0.00000 -0.00001 -0.00001 2.13118 A15 2.12269 0.00000 0.00000 0.00001 0.00001 2.12269 A16 1.97742 0.00000 0.00000 -0.00002 -0.00002 1.97740 A17 1.92222 0.00000 0.00000 0.00003 0.00003 1.92225 A18 1.93690 0.00000 0.00000 0.00001 0.00001 1.93691 A19 1.89246 0.00000 0.00000 0.00004 0.00004 1.89250 A20 1.91497 0.00000 0.00000 0.00001 0.00001 1.91498 A21 1.81220 0.00000 0.00000 -0.00007 -0.00007 1.81213 D1 1.18286 0.00000 0.00000 -0.00015 -0.00015 1.18271 D2 -0.80036 0.00000 0.00000 -0.00014 -0.00014 -0.80050 D3 -2.96551 0.00000 0.00000 -0.00014 -0.00014 -2.96566 D4 -1.94418 0.00000 0.00000 -0.00016 -0.00016 -1.94434 D5 2.35578 0.00000 0.00000 -0.00014 -0.00014 2.35564 D6 0.19063 0.00000 0.00000 -0.00015 -0.00015 0.19048 D7 -3.13505 0.00000 0.00000 -0.00003 -0.00003 -3.13508 D8 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D9 -0.00900 0.00000 0.00000 -0.00002 -0.00002 -0.00902 D10 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D11 1.12178 0.00000 0.00000 -0.00011 -0.00011 1.12167 D12 -3.03848 0.00000 0.00000 -0.00005 -0.00005 -3.03853 D13 -1.04165 0.00000 0.00000 -0.00011 -0.00011 -1.04176 D14 -3.03455 0.00000 0.00000 -0.00011 -0.00011 -3.03466 D15 -0.91162 0.00000 0.00000 -0.00005 -0.00005 -0.91167 D16 1.08521 0.00000 0.00000 -0.00012 -0.00012 1.08510 D17 -1.03637 0.00000 0.00000 -0.00011 -0.00011 -1.03648 D18 1.08656 0.00000 0.00000 -0.00005 -0.00005 1.08651 D19 3.08339 0.00000 0.00000 -0.00011 -0.00011 3.08327 D20 0.30064 0.00000 0.00000 0.00052 0.00052 0.30117 D21 -1.83888 0.00000 0.00000 0.00047 0.00047 -1.83841 D22 2.47599 0.00000 0.00000 0.00052 0.00052 2.47652 D23 -2.84719 0.00000 0.00000 0.00052 0.00052 -2.84667 D24 1.29647 0.00000 0.00000 0.00047 0.00047 1.29694 D25 -0.67185 0.00000 0.00000 0.00052 0.00052 -0.67132 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.005629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4992 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3323 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1152 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1129 -DE/DX = 0.0 ! ! R6 R(3,10) 1.5277 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,14) 1.7293 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1011 -DE/DX = 0.0 ! ! R10 R(8,10) 1.5131 -DE/DX = 0.0 ! ! R11 R(8,13) 1.21 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1122 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1115 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.7253 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.0047 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2647 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.0076 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.8837 -DE/DX = 0.0 ! ! A6 A(1,3,10) 115.7814 -DE/DX = 0.0 ! ! A7 A(4,3,5) 105.1073 -DE/DX = 0.0 ! ! A8 A(4,3,10) 108.8648 -DE/DX = 0.0 ! ! A9 A(5,3,10) 109.6532 -DE/DX = 0.0 ! ! A10 A(1,6,7) 126.9816 -DE/DX = 0.0 ! ! A11 A(1,6,14) 120.065 -DE/DX = 0.0 ! ! A12 A(7,6,14) 112.9533 -DE/DX = 0.0 ! ! A13 A(9,8,10) 116.27 -DE/DX = 0.0 ! ! A14 A(9,8,13) 122.108 -DE/DX = 0.0 ! ! A15 A(10,8,13) 121.621 -DE/DX = 0.0 ! ! A16 A(3,10,8) 113.2979 -DE/DX = 0.0 ! ! A17 A(3,10,11) 110.135 -DE/DX = 0.0 ! ! A18 A(3,10,12) 110.9761 -DE/DX = 0.0 ! ! A19 A(8,10,11) 108.43 -DE/DX = 0.0 ! ! A20 A(8,10,12) 109.7198 -DE/DX = 0.0 ! ! A21 A(11,10,12) 103.8312 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 67.7727 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -45.8575 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -169.9114 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -111.3936 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 134.9762 -DE/DX = 0.0 ! ! D6 D(6,1,3,10) 10.9223 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -179.6249 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) 0.3106 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -0.5154 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 179.4201 -DE/DX = 0.0 ! ! D11 D(1,3,10,8) 64.2732 -DE/DX = 0.0 ! ! D12 D(1,3,10,11) -174.092 -DE/DX = 0.0 ! ! D13 D(1,3,10,12) -59.6821 -DE/DX = 0.0 ! ! D14 D(4,3,10,8) -173.8667 -DE/DX = 0.0 ! ! D15 D(4,3,10,11) -52.2318 -DE/DX = 0.0 ! ! D16 D(4,3,10,12) 62.1781 -DE/DX = 0.0 ! ! D17 D(5,3,10,8) -59.3797 -DE/DX = 0.0 ! ! D18 D(5,3,10,11) 62.2552 -DE/DX = 0.0 ! ! D19 D(5,3,10,12) 176.665 -DE/DX = 0.0 ! ! D20 D(9,8,10,3) 17.2255 -DE/DX = 0.0 ! ! D21 D(9,8,10,11) -105.3599 -DE/DX = 0.0 ! ! D22 D(9,8,10,12) 141.8639 -DE/DX = 0.0 ! ! D23 D(13,8,10,3) -163.1323 -DE/DX = 0.0 ! ! D24 D(13,8,10,11) 74.2823 -DE/DX = 0.0 ! ! D25 D(13,8,10,12) -38.4939 -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|| Unsaturated-Aldehyde-min||0,1|C,0.0613404379,-1.22579287,0.2647020556| H,-0.2717536485,-2.111264954,0.8176165562|C,1.5441600354,-1.1709203952 ,0.0504089377|H,1.8222598527,-1.9945627954,-0.648099977|H,2.0557769862 ,-1.4171950767,1.0075718108|C,-0.8127834591,-0.3192222728,-0.170158366 3|H,-0.5920476832,0.5862650417,-0.7292332755|C,1.8950973263,1.31347445 91,0.4457167386|H,1.6753976769,1.0603262539,1.4946051867|C,2.087853552 7,0.1469660159,-0.4985088489|H,3.1732639752,0.0503115181,-0.7209713306 |H,1.6344862678,0.384254428,-1.4851974188|O,1.9850387019,2.4587092204, 0.0658083007|Cl,-2.5013390223,-0.5246085729,0.1415346308||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0528382|RMSD=1.774e-009|RMSF=2.900e-006|Z eroPoint=0.1012784|Thermal=0.1095865|Dipole=0.7414463,-1.2314782,0.162 0288|DipoleDeriv=-0.0551699,-0.1896067,0.0804328,-0.0365159,-0.2238856 ,0.0458575,-0.0308892,0.0982199,-0.1661988,0.0504429,0.0641983,-0.0273 393,-0.0202656,0.2572117,-0.0382918,0.0265634,-0.0450287,0.1985421,-0. 2129257,0.1696486,-0.0663897,0.2307205,-0.2912308,-0.0718816,-0.064584 5,-0.1463454,-0.314865,0.1205361,-0.0321992,0.0087551,-0.0775134,0.192 9539,0.0352944,-0.0052263,0.0540887,0.1802055,0.1312885,-0.0478785,0.0 317948,-0.0599629,0.1592249,-0.0077714,0.0557784,-0.003127,0.1753081,1 .0757218,0.0321998,-0.140735,0.1175476,-0.249009,0.0173476,-0.1794349, 0.0160196,-0.1779302,-0.00585,0.0457856,0.0028069,0.0025331,0.2766292, -0.0480116,0.018823,-0.0455126,0.2272518,0.4172031,-0.0040379,-0.05403 87,0.1477934,1.5602231,0.2443757,-0.0129899,0.1860745,0.662365,0.07388 16,0.0163592,-0.005905,-0.0040465,-0.0807269,-0.0391036,-0.0070227,-0. 0629974,0.0840771,-0.6696126,0.0854077,0.0629017,-0.0424229,-0.6005465 ,-0.0612746,0.0522347,-0.240794,-0.7043199,0.2799826,-0.0553692,-0.022 9511,-0.0046965,0.1194802,-0.0146427,-0.0290689,0.016523,0.2097016,0.2 166129,0.0070236,0.0061666,-0.0066411,0.1077247,-0.0373953,-0.0083966, 0.0287988,0.2568486,-0.4287076,-0.0507203,0.0190698,-0.1274106,-1.1232 298,-0.0541114,0.0281634,0.1266216,-0.5267702,-0.9933723,-0.0408097,0. 1054277,-0.1191114,-0.1048291,0.0296142,0.1560438,0.0174647,-0.104207| Polar=67.3204205,-6.9366008,55.8127142,-0.6258237,-7.1213006,30.392125 4|HyperPolar=159.3662094,-26.0249508,-0.2558978,-70.4568632,0.063864,- 1.8010956,9.8183958,-6.4504428,-14.350259,23.8936421|PG=C01 [X(C5H7Cl1 O1)]|NImag=0||0.69778225,-0.21308564,0.56596882,0.06102607,-0.22095604 ,0.26901390,-0.04913710,-0.04593925,0.02754561,0.07463247,-0.04484597, -0.15492733,0.06998388,0.04751220,0.18858015,0.02712546,0.07011039,-0. 08692351,-0.03342084,-0.10187852,0.08647249,-0.22875350,-0.00945583,0. 02649917,-0.02273108,-0.01146718,0.00984179,0.49088784,-0.01180768,-0. 05580447,0.00052008,-0.02089556,-0.00298936,0.00838392,0.02443684,0.45 149849,0.02405449,0.00068812,-0.06191763,0.01539244,0.00684703,0.00036 769,-0.01788624,-0.02890009,0.40857599,-0.02368908,0.02009422,0.020935 27,-0.00070621,-0.00018551,0.00036176,-0.04216138,0.03257038,0.0283618 1,0.06060996,0.01293288,-0.00183360,-0.00632606,-0.00019054,0.00051684 ,0.00002744,0.03026593,-0.12582808,-0.07941402,-0.03889530,0.16524039, 0.01273584,-0.00645298,-0.00374416,0.00052181,0.00014311,-0.00005701,0 .02761949,-0.08297803,-0.10264688,-0.04026518,0.09942317,0.12156419,-0 .03327141,0.00524936,-0.02334001,-0.00081346,-0.00023868,-0.00016922,- 0.06899853,0.01677541,-0.06983681,0.00434341,-0.00071132,0.00031116,0. 09584687,0.00508120,0.00280518,0.00179515,-0.00068734,0.00037937,-0.00 024669,0.01512238,-0.04054179,0.03121665,-0.00455649,0.00230717,-0.014 16656,-0.01849577,0.05496553,-0.01033328,0.00070925,0.00086365,0.00008 995,-0.00016035,0.00066905,-0.06969798,0.03381732,-0.16309632,-0.00674 006,-0.00417411,-0.02149007,0.08699592,-0.04757989,0.19962465,-0.27822 093,0.23996397,-0.11545462,0.00585340,0.00740900,-0.00424628,-0.043525 52,0.02061536,-0.00580600,-0.00147650,0.00027713,0.00005054,-0.0019110 1,-0.00000793,-0.00001268,0.52341799,0.24275324,-0.32281091,0.13203008 ,0.01747471,-0.03043941,0.01997351,0.01642213,-0.00082739,0.00037659,- 0.00033377,0.00040510,0.00001616,-0.00060254,0.00060467,-0.00013712,-0 .21420970,0.54309037,-0.11738042,0.13223047,-0.11699628,-0.01006266,0. 02117590,-0.00418269,-0.00385061,0.00065659,0.00565206,0.00043165,-0.0 0041197,-0.00017234,0.00055667,-0.00019759,-0.00014817,0.07903872,-0.2 3463002,0.23171224,0.00436160,0.01794893,-0.01040821,-0.00135710,0.001 35591,0.00031801,-0.00014887,0.00034627,-0.00033574,0.00003943,-0.0000 3639,-0.00009215,0.00005612,-0.00000680,0.00007789,-0.03113551,-0.0321 1942,0.01785316,0.06146314,0.00745652,-0.02699745,0.01823360,0.0013456 9,0.00072014,0.00428013,-0.00009087,-0.00025919,-0.00100698,0.00013435 ,-0.00021834,0.00000529,-0.00010522,-0.00002421,0.00012665,-0.03228161 ,-0.16481040,0.07751754,0.03307689,0.19383572,-0.00439464,0.01725200,- 0.00387675,0.00024783,0.00424325,0.00570425,-0.00007045,-0.00123064,-0 .00175834,0.00032956,0.00002204,0.00012791,-0.00017770,0.00020343,-0.0 0004567,0.01808084,0.07755543,-0.08728953,-0.02337134,-0.10529492,0.08 665470,0.00035714,-0.00137158,-0.00034534,-0.00013566,-0.00017822,0.00 000427,0.00244175,-0.00789592,-0.00481755,-0.00007307,-0.00116342,0.00 068181,0.00036788,0.00014667,-0.00031046,-0.00186274,0.00011927,0.0002 0677,-0.00096074,-0.00072770,-0.00060975,0.19607917,-0.00071020,-0.000 37264,-0.00044385,0.00039851,-0.00037669,0.00017294,-0.00485221,-0.038 98302,-0.00854083,-0.00065259,-0.00272722,0.00040879,0.00065875,-0.002 21514,0.00070834,-0.00404174,-0.00137258,0.00029257,-0.00025582,0.0017 8538,-0.00041380,0.04023765,0.88244306,-0.00047697,0.00053978,-0.00034 461,0.00009490,-0.00001560,0.00027736,-0.00182251,-0.00171973,0.005871 25,0.00054833,0.00102500,-0.00048513,0.00026241,0.00134604,0.00127414, -0.00095074,-0.00032846,-0.00022602,-0.00078390,-0.00025363,0.00058293 ,-0.06521967,-0.15379163,0.48384789,-0.00003310,-0.00006518,0.00001944 ,-0.00001724,-0.00002720,-0.00001064,-0.00006165,0.00026580,0.00017135 ,0.00002556,0.00003325,-0.00001209,0.00007217,0.00004936,-0.00004912,- 0.00015528,-0.00000943,-0.00001938,-0.00005884,-0.00004560,-0.00000726 ,-0.06102592,-0.00628837,0.02673396,0.02896898,-0.00020951,-0.00011443 ,0.00006374,-0.00004890,0.00000329,-0.00007389,0.00017016,-0.00078058, -0.00112603,0.00000720,0.00015199,0.00001351,0.00013471,-0.00053846,-0 .00007047,0.00016433,-0.00003865,-0.00000079,0.00005637,-0.00004232,-0 .00004731,-0.00520255,-0.03516373,0.02712988,0.01014822,0.06883767,-0. 00005040,-0.00006969,-0.00015219,-0.00001884,-0.00002243,0.00003419,-0 .00003155,-0.00069455,-0.00039830,0.00002760,0.00014542,-0.00007229,0. 00004473,-0.00039411,0.00000500,-0.00015157,0.00006729,0.00002286,-0.0 0011286,-0.00016084,-0.00003746,0.02699070,0.03189927,-0.18522893,-0.0 4395605,-0.04568065,0.23138289,-0.02231940,-0.02670612,0.01317004,-0.0 0272627,0.00044713,0.00026539,-0.07271032,-0.04444264,0.01706851,0.002 98373,-0.00171605,-0.00111287,0.00441000,0.00476323,-0.00145804,-0.000 99755,-0.00139113,0.00052966,-0.00122181,0.00068147,-0.00038255,-0.071 57894,0.00731368,0.01038318,0.01502791,0.00389468,0.00849009,0.3966215 1,-0.01397841,-0.00620975,0.00520148,-0.00018432,0.00043078,-0.0001994 5,-0.04399592,-0.16428703,0.04865128,-0.00640854,-0.03655986,0.0021296 7,-0.00164078,-0.01611052,0.01580544,0.00009832,0.00150515,-0.00032112 ,-0.00010925,-0.00087572,0.00017055,0.01572022,-0.12163786,-0.07465555 ,0.00113266,-0.00156477,-0.00810910,0.01864190,0.50102588,0.00949362,0 .00599509,-0.00027987,0.00050370,-0.00001121,0.00020241,0.01677965,0.0 4963789,-0.07710793,-0.00260172,-0.01033298,0.00568601,0.00398103,0.02 674982,-0.01640580,0.00039236,0.00032550,0.00067979,0.00000730,-0.0000 1485,-0.00067091,0.01282033,-0.05416144,-0.13152127,0.00936465,-0.0209 2468,-0.02494389,-0.01522048,-0.00445925,0.43333030,-0.00018442,-0.000 73754,0.00032180,-0.00013655,-0.00010022,0.00006871,-0.01935752,-0.012 15426,0.00844488,0.00013296,-0.00065947,-0.00018338,0.00037548,-0.0000 9299,0.00043600,-0.00030254,-0.00004318,0.00007350,-0.00006584,-0.0000 3670,0.00002919,-0.01076226,0.01756380,0.01245872,0.00003982,-0.000462 40,-0.00003992,-0.20077764,0.01399259,0.03415088,0.24890312,-0.0012542 0,-0.00244434,0.00116723,-0.00042983,0.00003214,0.00005039,-0.02395812 ,-0.00523371,0.00756995,-0.00102619,-0.00046408,0.00011167,-0.00045299 ,0.00002920,0.00043438,0.00027819,-0.00009058,0.00004446,0.00002353,0. 00002659,-0.00002847,0.02221740,-0.00570204,-0.01082523,-0.00146064,-0 .00054118,-0.00105874,0.02054473,-0.03544580,-0.00479366,-0.01842923,0 .04877131,0.00030579,0.00104592,-0.00027507,0.00015139,0.00004298,0.00 000404,0.01363718,0.00570040,-0.00180557,-0.00013816,-0.00006950,0.000 61356,0.00056281,0.00056596,-0.00032295,0.00000455,-0.00001115,-0.0000 2779,-0.00000169,-0.00003458,0.00010073,0.02000825,-0.01381808,-0.0067 2392,-0.00142209,-0.00054353,-0.00135390,0.03427538,-0.00205318,-0.035 41949,-0.04920783,0.00535840,0.04565825,0.00046429,-0.00034306,0.00035 771,-0.00005972,-0.00005755,0.00007851,0.00534641,-0.00203736,0.005557 66,0.00034152,0.00016877,0.00009142,-0.00010188,-0.00117708,0.00029463 ,-0.00169697,-0.00018644,0.00032275,-0.00065082,0.00007365,0.00028611, 0.00500037,-0.00191278,-0.00164794,-0.00022348,0.00065566,0.00065952,- 0.06188854,0.01447066,-0.06809463,-0.01797479,0.00547962,-0.01736026,0 .07142902,-0.00011382,0.00003764,0.00024794,0.00014067,0.00000743,0.00 001416,0.00440832,-0.01502508,0.02477170,0.00019609,-0.00073600,0.0006 6616,-0.00094758,-0.00230977,0.00107693,-0.00038479,-0.00008916,0.0000 9525,0.00007811,0.00043016,-0.00008364,-0.00747868,0.00356061,-0.02221 482,0.00160246,-0.00159632,-0.00110439,0.01356631,-0.04288763,0.031740 79,0.00423121,0.00290639,0.00341662,-0.01591366,0.05742400,0.00029412, -0.00006585,-0.00024943,-0.00011681,0.00011931,0.00005545,-0.00143580, 0.01636378,-0.01623136,-0.00013367,0.00034641,0.00052729,0.00016767,0. 00107975,-0.00040778,0.00104341,0.00017496,-0.00049152,0.00052494,-0.0 0010808,0.00036480,-0.00828813,-0.01592718,-0.03139924,0.00104965,-0.0 0064161,-0.00086484,-0.06580456,0.03416100,-0.17021856,-0.00684427,0.0 0173707,0.00052009,0.07948598,-0.03998509,0.21871587,-0.00033349,0.000 07691,0.00009807,0.00006762,0.00007369,-0.00002742,0.00043686,0.000845 53,0.00099164,0.00000922,0.00026365,-0.00015269,-0.00004648,0.00003551 ,0.00010278,0.00016804,-0.00039645,-0.00000314,0.00016798,0.00057404,- 0.00005259,-0.05867215,-0.05055146,0.01980905,0.01738139,-0.00910431,0 .00804408,0.01682331,0.00272136,-0.00145017,-0.00022884,-0.00154541,-0 .00064944,-0.00064169,0.00046725,0.00052331,0.02502658,0.00000997,-0.0 0016964,-0.00002456,-0.00010855,0.00026832,-0.00006022,0.00180712,-0.0 0191689,-0.00424893,-0.00050632,-0.00022214,0.00061614,-0.00021367,0.0 0074267,-0.00044355,0.00203215,0.00054845,-0.00035667,-0.00001316,-0.0 0093305,0.00022233,-0.05469999,-0.67936289,0.23366279,-0.00534722,-0.0 2859660,0.02514510,0.00480127,-0.07744592,-0.01968747,-0.00312189,-0.0 0185075,0.00041039,0.00062834,-0.00169551,0.00278546,0.05665044,0.7907 2590,0.00008609,-0.00001737,0.00017617,0.00001282,-0.00006216,-0.00013 537,0.00025896,-0.00226596,-0.00031468,-0.00017599,-0.00037672,0.00011 187,-0.00004057,-0.00035566,-0.00033999,-0.00014306,-0.00016817,0.0002 7455,0.00020374,0.00042254,-0.00044168,0.01906871,0.21406480,-0.135703 99,0.00815201,0.04186269,-0.01834434,-0.00079046,-0.01635350,0.0165754 7,0.00035140,0.00022101,-0.00097074,0.00017975,0.00135877,-0.00037289, -0.02729241,-0.23829759,0.13943568,-0.06702254,0.01437040,-0.00042467, -0.00273305,0.00030264,-0.00018928,-0.00066470,0.00337754,-0.00136069, -0.00037963,-0.00056912,-0.00019366,-0.00032907,-0.00017389,0.00060467 ,-0.16815554,-0.02747709,0.03230303,-0.03048859,-0.01005492,0.01009256 ,0.00082588,0.00309239,0.00061174,0.00005950,-0.00020356,0.00010433,-0 .00164625,-0.00046017,-0.00012723,0.00033930,0.00001304,-0.00016586,0. 00065644,0.00014786,-0.00046551,-0.00015877,-0.00191815,0.00012873,0.2 6969713,0.01777150,0.00287265,-0.00149267,0.00161245,-0.00220564,-0.00 055424,0.00118720,0.00097864,0.00311563,-0.00043761,-0.00003229,0.0000 6412,0.00059049,-0.00009390,-0.00011289,-0.01991256,-0.02567503,0.0039 0497,-0.02034512,-0.00263718,0.00742992,0.00027705,0.00012298,0.000101 70,0.00001154,-0.00001586,0.00003724,-0.00039828,0.00006317,-0.0000631 3,0.00005020,0.00000674,-0.00001072,0.00015131,-0.00002662,-0.00003995 ,-0.00011081,-0.00009048,-0.00003324,0.01955304,0.02673301,-0.00248559 ,-0.00100872,0.00470620,-0.00094130,-0.00040528,-0.00248841,0.00015882 ,0.00270900,0.00481019,-0.00094110,0.00011590,0.00003722,0.00068208,-0 .00001617,-0.00017970,0.02815409,0.00475489,-0.02880763,0.01612081,0.0 0628818,0.00058521,-0.00019047,-0.00045092,-0.00022064,-0.00001483,0.0 0003920,-0.00004889,0.00058719,0.00003169,0.00009355,-0.00005960,0.000 01160,0.00000259,-0.00021149,-0.00000035,0.00005222,0.00005948,0.00027 765,0.00005020,-0.04091794,-0.01234665,0.02140766||0.00000382,-0.00000 382,0.00000177,-0.00000046,-0.00000130,0.00000043,0.00000307,-0.000000 67,0.00000012,0.00000124,0.00000092,-0.00000082,-0.00000037,0.00000088 ,-0.00000063,-0.00000448,0.00000407,-0.00000020,-0.00000015,0.00000098 ,-0.00000186,0.00000254,0.00000355,-0.00000010,-0.00000014,-0.00000089 ,0.00000063,-0.00000689,0.00000011,-0.00000991,0.00000501,-0.00000090, 0.00000428,-0.00000152,-0.00000161,0.00000653,0.00000014,-0.00000151,- 0.00000009,-0.00000180,0.00000018,-0.00000015|||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 19:51:12 2018.