Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2088. 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 23-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\claisen3-guess TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------- claisen3-guess TS ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38786 -1.22315 0.61881 H -1.45786 -1.22315 0.61881 C 0.29941 -0.01169 0.65096 H -0.23375 0.91601 0.65096 H 1.36941 -0.01169 0.65096 C 0.31044 -2.43818 0.61881 H 1.38042 -2.44454 0.61881 C 0.27201 -1.46246 2.79817 H 1.3361 -1.46605 2.91044 C -0.41024 -0.24183 2.72061 H 0.12086 0.68384 2.79781 H -1.47433 -0.23825 2.60834 O -0.37389 -2.58824 2.70428 Cl -0.57559 -3.95889 0.61881 Add virtual bond connecting atoms C8 and C1 Dist= 4.33D+00. Add virtual bond connecting atoms C10 and C1 Dist= 4.38D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H11 and C3 Dist= 4.28D+00. Add virtual bond connecting atoms H11 and H4 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.2896 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3197 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2638 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.1883 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R12 R(6,14) 1.76 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.4005 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.3013 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.558 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.8865 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 106.7504 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 89.4471 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 120.5378 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 85.7993 calculate D2E/DX2 analytically ! ! A7 A(6,1,8) 76.4539 calculate D2E/DX2 analytically ! ! A8 A(6,1,10) 111.8134 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 120.5378 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 119.558 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 104.4859 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 85.9841 calculate D2E/DX2 analytically ! ! A14 A(5,3,10) 108.8185 calculate D2E/DX2 analytically ! ! A15 A(5,3,11) 94.524 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 120.2269 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 119.8865 calculate D2E/DX2 analytically ! ! A18 A(7,6,14) 119.8865 calculate D2E/DX2 analytically ! ! A19 A(1,8,9) 112.7575 calculate D2E/DX2 analytically ! ! A20 A(1,8,13) 83.0324 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 119.5505 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 119.8865 calculate D2E/DX2 analytically ! ! A23 A(10,8,13) 120.5444 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 115.2495 calculate D2E/DX2 analytically ! ! A25 A(1,10,12) 85.1784 calculate D2E/DX2 analytically ! ! A26 A(3,10,8) 89.2058 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 102.8107 calculate D2E/DX2 analytically ! ! A28 A(8,10,11) 120.5444 calculate D2E/DX2 analytically ! ! A29 A(8,10,12) 119.5505 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 119.8865 calculate D2E/DX2 analytically ! ! A31 A(4,11,10) 86.5927 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.5303 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 76.1034 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 1.5303 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -102.3662 calculate D2E/DX2 analytically ! ! D7 D(8,1,3,4) -108.4219 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,5) 73.1084 calculate D2E/DX2 analytically ! ! D9 D(8,1,3,11) -30.7881 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -1.5354 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,14) 178.4646 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,7) -78.261 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,14) 101.739 calculate D2E/DX2 analytically ! ! D16 D(10,1,6,7) -77.4063 calculate D2E/DX2 analytically ! ! D17 D(10,1,6,14) 102.5937 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,9) -179.4954 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,13) 60.9598 calculate D2E/DX2 analytically ! ! D20 D(3,1,8,9) -59.8622 calculate D2E/DX2 analytically ! ! D21 D(3,1,8,13) -179.4071 calculate D2E/DX2 analytically ! ! D22 D(6,1,8,9) 62.9406 calculate D2E/DX2 analytically ! ! D23 D(6,1,8,13) -56.6042 calculate D2E/DX2 analytically ! ! D24 D(2,1,10,11) -123.598 calculate D2E/DX2 analytically ! ! D25 D(2,1,10,12) -2.7279 calculate D2E/DX2 analytically ! ! D26 D(6,1,10,11) 114.202 calculate D2E/DX2 analytically ! ! D27 D(6,1,10,12) -124.9279 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,8) -179.5884 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,12) 60.2343 calculate D2E/DX2 analytically ! ! D30 D(5,3,10,8) -59.3371 calculate D2E/DX2 analytically ! ! D31 D(5,3,10,12) -179.5143 calculate D2E/DX2 analytically ! ! D32 D(9,8,10,3) 75.6969 calculate D2E/DX2 analytically ! ! D33 D(9,8,10,11) -1.5722 calculate D2E/DX2 analytically ! ! D34 D(9,8,10,12) 180.0 calculate D2E/DX2 analytically ! ! D35 D(13,8,10,3) -102.7309 calculate D2E/DX2 analytically ! ! D36 D(13,8,10,11) 180.0 calculate D2E/DX2 analytically ! ! D37 D(13,8,10,12) 1.5722 calculate D2E/DX2 analytically ! ! D38 D(1,10,11,4) 25.1743 calculate D2E/DX2 analytically ! ! D39 D(8,10,11,4) 107.3208 calculate D2E/DX2 analytically ! ! D40 D(12,10,11,4) -74.2567 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387859 -1.223148 0.618811 2 1 0 -1.457859 -1.223148 0.618811 3 6 0 0.299412 -0.011690 0.650962 4 1 0 -0.233752 0.916015 0.650962 5 1 0 1.369412 -0.011690 0.650962 6 6 0 0.310436 -2.438182 0.618811 7 1 0 1.380417 -2.444539 0.618811 8 6 0 0.272014 -1.462462 2.798174 9 1 0 1.336102 -1.466048 2.910443 10 6 0 -0.410244 -0.241834 2.720605 11 1 0 0.120855 0.683840 2.797811 12 1 0 -1.474332 -0.238248 2.608336 13 8 0 -0.373892 -2.588238 2.704279 14 17 0 -0.575594 -3.958889 0.618811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.393200 2.134635 0.000000 4 H 2.144948 2.464851 1.070000 0.000000 5 H 2.134635 3.076057 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.426729 3.398207 2.647702 7 H 2.149092 3.089920 2.662397 3.728257 2.433086 8 C 2.289613 2.792733 2.591527 3.243990 2.814168 9 H 2.877954 3.621711 2.880128 3.639219 2.687288 10 C 2.319702 2.545194 2.200000 2.378063 2.739263 11 H 2.939973 3.298028 2.263759 2.188290 2.579073 12 H 2.471571 2.220025 2.651190 2.588953 3.459700 13 O 2.492557 2.718020 3.362744 4.063931 3.727441 14 Cl 2.742174 2.874485 4.043148 4.886980 4.400507 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 2.388123 2.634892 0.000000 9 H 2.692325 2.492185 1.070000 0.000000 10 C 3.124238 3.532127 1.400510 2.141136 0.000000 11 H 3.811956 4.015133 2.151619 2.472151 1.070000 12 H 3.461693 4.120136 2.141136 3.081768 1.070000 13 O 2.200000 2.728998 1.301300 2.055698 2.346743 14 Cl 1.760000 2.473709 3.420557 3.888498 4.273333 11 12 13 14 11 H 0.000000 12 H 1.852234 0.000000 13 O 3.310592 2.596656 0.000000 14 Cl 5.175714 4.313827 2.503706 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 0.446184 -0.968410 -0.370875 2 1 0 0.315138 -0.852872 -1.426516 3 6 0 1.676666 -1.391972 0.126636 4 1 0 2.481169 -1.625155 -0.539172 5 1 0 1.807712 -1.507509 1.182277 6 6 0 -0.607490 -0.663006 0.501147 7 1 0 -0.482406 -0.776549 1.557727 8 6 0 1.011957 1.091480 0.453190 9 1 0 1.175459 1.083626 1.510595 10 6 0 2.047594 0.709408 -0.408729 11 1 0 3.005666 0.434784 -0.019396 12 1 0 1.884093 0.717262 -1.466134 13 8 0 -0.153220 1.425469 -0.020304 14 17 0 -2.141796 -0.090726 -0.143833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1530022 1.6442838 1.3037280 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.843166119442 -1.830029385547 -0.700851293698 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.595524304917 -1.611695142413 -2.695723681875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 3.168438799120 -2.630445723669 0.239306817580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.688730172313 -3.071097313707 -1.018887317800 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 3.416080613645 -2.848779966803 2.234179205756 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 -1.147989329420 -1.252899348877 0.947030244972 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 -0.911615609665 -1.467464554705 2.943677794377 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 1.912321557039 2.062599189261 0.856404240654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.221294917826 2.047756197012 2.854610265697 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 3.869392366376 1.340586570006 -0.772385081810 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 5.679886326661 0.821622679078 -0.036653991738 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 3.560419023306 1.355429556332 -2.770591109702 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O13 Shell 13 SP 6 bf 28 - 31 -0.289543669666 2.693746587083 -0.038368539459 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 -4.047408674530 -0.171447762265 -0.271805436190 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 189.9618040542 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) = 0.105563463245 A.U. after 20 cycles NFock= 19 Conv=0.42D-08 -V/T= 1.0048 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 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= 42 RMS=1.95D-02 Max=1.34D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=5.42D-03 Max=6.09D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=1.73D-03 Max=2.15D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=3.21D-04 Max=2.93D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.83D-05 Max=4.58D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.34D-05 Max=7.47D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=2.65D-06 Max=1.55D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 42 RMS=4.57D-07 Max=2.93D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 32 RMS=8.14D-08 Max=5.38D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=7.01D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=1.97D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.13494 -1.05183 -0.98098 -0.92967 -0.87005 Alpha occ. eigenvalues -- -0.77944 -0.73997 -0.62566 -0.60487 -0.59564 Alpha occ. eigenvalues -- -0.55697 -0.54819 -0.52152 -0.50033 -0.48932 Alpha occ. eigenvalues -- -0.41343 -0.40011 -0.39289 -0.36189 -0.31798 Alpha virt. eigenvalues -- -0.06483 0.01126 0.03106 0.04609 0.14274 Alpha virt. eigenvalues -- 0.15185 0.15836 0.16337 0.17209 0.18141 Alpha virt. eigenvalues -- 0.18399 0.18653 0.21020 0.21510 0.22816 Alpha virt. eigenvalues -- 3.23130 3.23244 3.23986 3.25740 3.25913 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13494 -1.05183 -0.98098 -0.92967 -0.87005 1 1 C 1S 0.37501 -0.37176 0.10836 -0.24726 -0.12020 2 1PX 0.04169 -0.06601 -0.19929 -0.02473 0.29105 3 1PY 0.05030 0.04195 0.02587 0.06788 -0.11151 4 1PZ 0.08042 -0.06831 0.05739 -0.05101 -0.07378 5 2 H 1S 0.13974 -0.13126 0.03311 -0.07737 -0.04140 6 3 C 1S 0.30003 -0.37494 -0.16808 -0.21718 0.44177 7 1PX -0.08809 0.08867 -0.06126 0.09834 0.11294 8 1PY 0.07526 -0.03596 -0.03035 0.04820 -0.05808 9 1PZ -0.02327 0.02921 0.02123 0.01038 -0.02726 10 4 H 1S 0.11172 -0.14998 -0.10767 -0.06641 0.27031 11 5 H 1S 0.12474 -0.15510 -0.06858 -0.09069 0.20096 12 6 C 1S 0.26225 -0.21041 0.41503 -0.05407 -0.38445 13 1PX 0.11448 -0.07835 -0.06605 -0.14592 -0.11577 14 1PY 0.01544 0.06193 0.02027 0.05421 0.03452 15 1PZ -0.04935 0.04476 -0.05264 0.01584 0.00438 16 7 H 1S 0.11119 -0.08447 0.15802 -0.03204 -0.19203 17 8 C 1S 0.44027 0.22891 -0.17891 0.29257 -0.15171 18 1PX -0.10630 -0.24460 -0.16472 0.26117 -0.08983 19 1PY -0.03770 0.12434 0.02741 -0.05451 0.05689 20 1PZ -0.09905 -0.06675 0.03575 -0.02318 -0.04164 21 9 H 1S 0.15631 0.05445 -0.07488 0.14253 -0.10124 22 10 C 1S 0.28181 -0.07376 -0.31789 0.44677 -0.06289 23 1PX -0.11586 -0.04812 0.02131 -0.03610 0.06010 24 1PY -0.01917 0.08010 0.00783 0.05434 -0.07139 25 1PZ 0.06028 0.00285 -0.05187 0.08740 -0.05061 26 11 H 1S 0.10401 -0.06756 -0.15528 0.20111 0.01259 27 12 H 1S 0.11764 -0.03422 -0.12324 0.16396 -0.00692 28 13 O 1S 0.41279 0.60068 0.13823 -0.28783 0.23397 29 1PX 0.20481 0.19767 -0.05511 0.04069 -0.02254 30 1PY -0.10375 -0.02708 -0.03932 -0.00799 0.05938 31 1PZ 0.07404 0.08845 0.01715 -0.01531 -0.01586 32 14 Cl 1S 0.06606 -0.08333 0.64280 0.53037 0.47255 33 1PX 0.06273 -0.04385 0.17648 0.02635 -0.10118 34 1PY -0.01702 0.02275 -0.06993 -0.02567 0.03047 35 1PZ 0.01426 -0.00884 0.07075 0.02776 -0.02707 36 1D 0 -0.01135 0.00085 -0.00829 0.00530 0.00515 37 1D+1 0.00637 -0.00148 0.01176 0.00052 -0.00960 38 1D-1 -0.00056 0.00268 -0.00420 -0.00074 0.00368 39 1D+2 0.01742 -0.00494 0.01330 -0.00348 -0.01303 40 1D-2 -0.00202 0.01693 -0.00969 -0.00128 0.01415 6 7 8 9 10 O O O O O Eigenvalues -- -0.77944 -0.73997 -0.62566 -0.60487 -0.59564 1 1 C 1S -0.28452 -0.27997 -0.02916 0.09400 0.03898 2 1PX 0.04736 -0.07110 -0.10175 -0.06448 0.36871 3 1PY -0.04986 0.02632 0.04442 -0.01479 -0.16148 4 1PZ 0.25238 0.16640 -0.36949 0.10093 -0.02331 5 2 H 1S -0.28434 -0.20882 0.22560 -0.02219 -0.00870 6 3 C 1S 0.21868 0.06370 0.03035 -0.07667 -0.05887 7 1PX 0.10104 0.19972 0.37205 -0.12331 -0.26525 8 1PY -0.07487 -0.02446 -0.09578 0.09545 0.08803 9 1PZ 0.21635 0.12344 -0.31510 0.11401 -0.39874 10 4 H 1S 0.07433 0.09288 0.35471 -0.15494 -0.01238 11 5 H 1S 0.25194 0.12601 -0.14515 0.02198 -0.33041 12 6 C 1S 0.13355 0.29921 0.10464 -0.07725 0.01794 13 1PX -0.02701 -0.10476 -0.27641 0.15577 -0.01944 14 1PY 0.00664 0.01301 0.12437 -0.02160 -0.05145 15 1PZ 0.23755 0.20818 -0.07815 -0.13671 0.47692 16 7 H 1S 0.20952 0.26436 -0.00847 -0.11605 0.32631 17 8 C 1S 0.26724 -0.28290 0.05406 -0.07047 -0.02134 18 1PX -0.00269 0.00359 -0.05140 0.07631 -0.05429 19 1PY 0.00832 -0.01626 0.01876 -0.02084 0.07396 20 1PZ 0.27328 -0.16813 0.24932 0.38650 0.13305 21 9 H 1S 0.28996 -0.22542 0.18610 0.23924 0.07793 22 10 C 1S -0.25493 0.29615 -0.06166 0.06916 0.02011 23 1PX -0.03762 0.19952 0.14617 0.43120 0.09426 24 1PY 0.02855 -0.05311 -0.08274 -0.11582 -0.04892 25 1PZ 0.20499 -0.13809 0.02851 0.19527 -0.10904 26 11 H 1S -0.09931 0.24108 0.08814 0.35383 0.03967 27 12 H 1S -0.24131 0.19638 -0.04654 -0.12520 0.07318 28 13 O 1S -0.17010 0.23001 -0.01057 0.26747 0.01527 29 1PX 0.07201 -0.15332 -0.07568 -0.36370 -0.00064 30 1PY -0.00567 0.01353 -0.04305 0.10082 0.12615 31 1PZ 0.15527 -0.09775 0.13636 0.08614 0.11504 32 14 Cl 1S -0.02519 -0.15350 -0.14089 0.04503 0.05165 33 1PX -0.00422 0.13269 0.29177 -0.06469 -0.19786 34 1PY -0.00881 -0.03376 -0.08485 0.08364 0.03990 35 1PZ 0.06748 0.11025 0.10800 -0.09906 0.11175 36 1D 0 0.00629 -0.00160 -0.00336 -0.00595 0.00977 37 1D+1 0.01417 0.01527 0.00523 -0.00448 0.00961 38 1D-1 -0.00351 -0.00715 -0.00026 0.00453 -0.00338 39 1D+2 -0.00181 0.00403 0.00717 -0.00204 -0.00665 40 1D-2 -0.00246 -0.00021 -0.00474 0.00979 0.00231 11 12 13 14 15 O O O O O Eigenvalues -- -0.55697 -0.54819 -0.52152 -0.50033 -0.48932 1 1 C 1S 0.06036 0.02897 -0.01651 -0.01895 -0.04901 2 1PX -0.25948 0.04258 -0.20326 0.18352 -0.02369 3 1PY -0.25608 -0.18611 0.09114 -0.11872 -0.06957 4 1PZ -0.03133 -0.07830 0.22380 0.31702 0.35387 5 2 H 1S 0.05919 0.03941 -0.15173 -0.27825 -0.27883 6 3 C 1S 0.00476 0.02611 -0.03115 0.05414 0.04931 7 1PX 0.04290 -0.08401 0.29855 -0.24988 -0.01478 8 1PY -0.23853 -0.07392 -0.03039 0.09281 -0.08905 9 1PZ 0.07325 -0.08590 -0.34186 -0.17372 -0.24049 10 4 H 1S 0.04280 0.00623 0.32186 -0.04489 0.15139 11 5 H 1S 0.08239 -0.04909 -0.24945 -0.15864 -0.16784 12 6 C 1S 0.04987 0.04954 0.05590 0.01749 0.04290 13 1PX 0.01346 -0.20402 0.37969 -0.22824 0.04985 14 1PY -0.34619 -0.13096 -0.11355 0.03854 -0.02883 15 1PZ -0.07606 0.03730 -0.02031 -0.27733 -0.23399 16 7 H 1S -0.00236 0.04840 0.02934 -0.23449 -0.15741 17 8 C 1S 0.02198 0.04224 -0.00714 -0.00946 0.04431 18 1PX -0.04111 0.40930 -0.01475 -0.16490 0.16740 19 1PY 0.41531 0.07319 -0.05424 0.05813 0.01885 20 1PZ 0.04309 -0.18315 -0.15260 -0.11531 0.18728 21 9 H 1S 0.03891 -0.06329 -0.13127 -0.13841 0.20111 22 10 C 1S 0.05189 -0.01203 -0.03194 0.01004 0.02635 23 1PX 0.20596 -0.15792 0.06126 0.20363 -0.25144 24 1PY 0.18196 0.18844 -0.04763 -0.06332 0.11708 25 1PZ -0.16328 0.45074 0.25254 0.13814 -0.32674 26 11 H 1S 0.09531 -0.03566 0.10488 0.18411 -0.26746 27 12 H 1S 0.11904 -0.28825 -0.20492 -0.12994 0.26582 28 13 O 1S -0.08465 0.24128 -0.03089 -0.14054 0.12503 29 1PX 0.30986 -0.16478 0.11814 0.27054 -0.29750 30 1PY 0.41737 0.28854 -0.07300 -0.07661 0.13635 31 1PZ 0.10494 -0.32180 -0.07728 0.12032 -0.04091 32 14 Cl 1S 0.02273 -0.04797 0.08715 -0.07784 -0.01631 33 1PX -0.14006 0.10513 -0.29404 0.31198 0.14242 34 1PY -0.19607 -0.11718 0.10105 -0.22479 0.01818 35 1PZ -0.06650 0.08593 -0.20926 0.10468 -0.08515 36 1D 0 0.00254 -0.00206 -0.00056 -0.00139 -0.00679 37 1D+1 -0.00373 0.00067 -0.00438 0.00311 -0.00022 38 1D-1 -0.00147 -0.00512 0.00139 -0.00110 0.00079 39 1D+2 -0.00770 -0.00412 0.00008 0.00098 -0.00104 40 1D-2 -0.01686 -0.00215 0.00056 -0.00882 0.00390 16 17 18 19 20 O O O O O Eigenvalues -- -0.41343 -0.40011 -0.39289 -0.36189 -0.31798 1 1 C 1S 0.03892 0.04120 0.05400 0.00074 0.03920 2 1PX -0.00931 0.08083 -0.15251 -0.02827 0.14831 3 1PY -0.04514 0.47792 -0.11599 -0.03149 0.32051 4 1PZ 0.01228 0.07548 0.05795 -0.02268 0.02270 5 2 H 1S 0.00360 -0.01380 -0.02288 0.01243 0.01496 6 3 C 1S 0.01983 0.00401 -0.01356 -0.00245 0.03007 7 1PX -0.06909 0.17024 0.00960 0.02644 -0.06999 8 1PY -0.19269 0.43562 -0.13697 -0.00379 -0.20129 9 1PZ -0.02126 0.02957 -0.00764 0.01072 -0.03144 10 4 H 1S 0.01773 0.00955 0.03388 0.00341 0.03381 11 5 H 1S 0.00318 -0.00352 -0.00609 0.00656 0.00604 12 6 C 1S 0.01561 0.03765 -0.03082 0.00377 0.00184 13 1PX 0.08378 0.06258 0.01589 0.00837 0.16584 14 1PY 0.23886 0.16481 -0.08617 -0.01957 0.44587 15 1PZ -0.00379 -0.06477 -0.11627 0.00625 0.03627 16 7 H 1S -0.01558 -0.05657 -0.13693 0.00492 0.00520 17 8 C 1S 0.01544 -0.04250 0.00766 -0.02850 -0.02516 18 1PX 0.02516 0.05064 0.00109 0.03771 0.08713 19 1PY 0.23233 0.23142 -0.12222 -0.03703 0.19291 20 1PZ -0.08901 0.00990 0.00456 -0.15519 -0.00776 21 9 H 1S -0.07116 -0.01021 -0.00303 -0.26429 -0.00385 22 10 C 1S 0.01660 -0.05323 0.02778 0.12142 -0.02339 23 1PX 0.11112 -0.08095 -0.01900 -0.21023 0.19164 24 1PY 0.28131 -0.17302 0.03023 0.05254 0.54391 25 1PZ 0.03746 -0.00148 -0.00028 0.15499 -0.01693 26 11 H 1S 0.05098 -0.05177 -0.00566 -0.06220 0.02685 27 12 H 1S -0.02816 -0.02266 0.01639 -0.03986 -0.00679 28 13 O 1S -0.07045 -0.00776 0.02566 0.00133 0.00040 29 1PX 0.05583 0.10749 -0.09151 -0.29243 -0.08894 30 1PY 0.06789 0.55093 -0.16713 0.11796 -0.14912 31 1PZ 0.08685 0.01536 0.05842 0.83113 -0.00287 32 14 Cl 1S 0.01182 -0.00641 -0.00361 0.00092 -0.00597 33 1PX 0.24574 -0.04650 -0.37591 -0.02282 -0.14819 34 1PY 0.78900 0.00187 -0.01383 -0.07760 -0.40570 35 1PZ 0.14437 0.28214 0.83427 -0.10286 -0.01537 36 1D 0 0.00250 0.00208 -0.00414 -0.00064 -0.00118 37 1D+1 0.00121 -0.00080 -0.00458 0.00598 0.00179 38 1D-1 0.00250 0.00033 -0.00009 0.00530 0.00341 39 1D+2 0.00423 0.00033 0.00103 -0.00275 0.00736 40 1D-2 -0.00051 -0.00291 0.00167 0.00171 0.01203 21 22 23 24 25 V V V V V Eigenvalues -- -0.06483 0.01126 0.03106 0.04609 0.14274 1 1 C 1S 0.02260 0.00894 0.05405 0.00699 -0.02022 2 1PX 0.04861 0.20236 -0.02416 0.08459 0.61899 3 1PY 0.00277 0.56003 -0.17263 0.26704 -0.20210 4 1PZ 0.00160 0.03287 0.02693 0.03149 -0.15066 5 2 H 1S 0.00585 0.01110 0.04360 0.01479 -0.04422 6 3 C 1S 0.04810 -0.01958 -0.07587 -0.03568 -0.13699 7 1PX 0.18190 -0.08545 0.14745 -0.04592 0.41766 8 1PY 0.60603 -0.31589 0.11740 -0.24358 -0.13618 9 1PZ 0.01105 -0.01431 0.04064 0.00648 0.01104 10 4 H 1S 0.02673 0.01937 0.04048 -0.02003 -0.26701 11 5 H 1S 0.00262 0.00051 -0.00934 0.00226 0.04810 12 6 C 1S 0.00533 -0.02615 -0.32971 -0.15105 0.34274 13 1PX -0.15057 -0.16407 0.51261 0.19152 0.25548 14 1PY -0.40486 -0.49142 -0.07490 -0.31215 -0.07058 15 1PZ -0.02710 -0.01958 0.21439 0.08264 -0.26061 16 7 H 1S 0.00317 -0.00606 0.04600 0.04159 -0.07013 17 8 C 1S -0.01214 0.00755 0.00506 -0.00745 -0.01807 18 1PX 0.04151 -0.12914 -0.08195 0.17317 -0.02360 19 1PY 0.20533 -0.38690 -0.25154 0.56329 0.00147 20 1PZ 0.00995 0.02577 0.00324 -0.02291 0.01445 21 9 H 1S 0.01011 0.00006 -0.01295 0.01021 0.00808 22 10 C 1S -0.04816 -0.01772 -0.01264 0.01605 0.01782 23 1PX 0.10792 0.09193 0.04960 -0.10080 -0.02424 24 1PY 0.45673 0.20865 0.18308 -0.36208 -0.00255 25 1PZ -0.04483 -0.00478 -0.01710 0.03095 0.01916 26 11 H 1S -0.05082 0.03777 -0.00421 0.01244 0.00625 27 12 H 1S -0.00348 -0.00928 0.00400 -0.00830 -0.00205 28 13 O 1S 0.01110 0.00719 -0.00252 0.00592 -0.00123 29 1PX -0.08698 0.02835 0.03675 -0.10301 0.00306 30 1PY -0.33786 0.16811 0.12902 -0.33871 0.00740 31 1PZ 0.03884 0.02949 -0.00836 0.03592 -0.01135 32 14 Cl 1S -0.00193 0.00459 0.06410 0.03014 -0.00635 33 1PX -0.01309 0.06754 0.52675 0.24061 -0.04184 34 1PY 0.10593 0.10368 -0.20492 -0.06265 0.01348 35 1PZ -0.00404 0.01339 0.21284 0.10677 0.01358 36 1D 0 -0.00269 0.00094 0.00908 0.00138 -0.00512 37 1D+1 -0.00081 -0.00235 -0.01349 -0.00774 0.00247 38 1D-1 -0.00297 -0.00405 0.00550 0.00075 -0.00076 39 1D+2 -0.00290 -0.00730 -0.01484 -0.00763 0.00424 40 1D-2 -0.00371 -0.00795 0.01131 0.00661 -0.00355 26 27 28 29 30 V V V V V Eigenvalues -- 0.15185 0.15836 0.16337 0.17209 0.18141 1 1 C 1S 0.38169 -0.09944 -0.01468 0.28156 0.18913 2 1PX 0.15870 -0.02137 0.02900 0.05369 -0.10994 3 1PY -0.09029 -0.00128 0.00129 -0.02745 0.03292 4 1PZ 0.41811 -0.12422 -0.01894 0.06687 0.02589 5 2 H 1S 0.17745 -0.05924 0.00757 -0.20011 -0.15693 6 3 C 1S -0.20751 0.02139 -0.00411 -0.49115 0.28940 7 1PX 0.31386 -0.08661 0.00583 0.03113 0.28253 8 1PY -0.11651 0.05288 0.01122 0.01748 -0.09164 9 1PZ 0.36214 -0.09511 -0.00391 -0.30242 -0.06010 10 4 H 1S 0.14214 -0.01474 -0.00364 0.16501 -0.43847 11 5 H 1S -0.24956 0.09902 0.01116 0.61870 -0.19552 12 6 C 1S -0.09232 0.02700 0.03546 -0.15616 -0.31644 13 1PX -0.28461 0.07035 0.02320 -0.13997 -0.13180 14 1PY 0.07577 -0.04100 0.00071 0.05387 0.05991 15 1PZ 0.23668 -0.06884 -0.00915 -0.04669 -0.22996 16 7 H 1S -0.13161 0.03640 -0.01086 0.16369 0.47737 17 8 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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 0.84277 17 8 C 1S 0.00000 1.10913 18 1PX 0.00000 0.00000 0.84566 19 1PY 0.00000 0.00000 0.00000 0.75201 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97851 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 0.90760 22 10 C 1S 0.00000 1.14996 23 1PX 0.00000 0.00000 1.10901 24 1PY 0.00000 0.00000 0.00000 1.07673 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.14723 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 0.83861 27 12 H 1S 0.00000 0.81425 28 13 O 1S 0.00000 0.00000 1.89808 29 1PX 0.00000 0.00000 0.00000 1.33642 30 1PY 0.00000 0.00000 0.00000 0.00000 1.40848 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 1.85132 32 14 Cl 1S 0.00000 1.98962 33 1PX 0.00000 0.00000 1.31022 34 1PY 0.00000 0.00000 0.00000 1.86174 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.87707 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 0.00105 37 1D+1 0.00000 0.00191 38 1D-1 0.00000 0.00000 0.00043 39 1D+2 0.00000 0.00000 0.00000 0.00193 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00251 Gross orbital populations: 1 1 1 C 1S 1.10377 2 1PX 0.97250 3 1PY 1.05704 4 1PZ 1.10853 5 2 H 1S 0.81166 6 3 C 1S 1.14371 7 1PX 1.03203 8 1PY 0.82365 9 1PZ 1.11229 10 4 H 1S 0.84257 11 5 H 1S 0.85581 12 6 C 1S 1.14694 13 1PX 0.90072 14 1PY 0.94087 15 1PZ 1.03565 16 7 H 1S 0.84277 17 8 C 1S 1.10913 18 1PX 0.84566 19 1PY 0.75201 20 1PZ 0.97851 21 9 H 1S 0.90760 22 10 C 1S 1.14996 23 1PX 1.10901 24 1PY 1.07673 25 1PZ 1.14723 26 11 H 1S 0.83861 27 12 H 1S 0.81425 28 13 O 1S 1.89808 29 1PX 1.33642 30 1PY 1.40848 31 1PZ 1.85132 32 14 Cl 1S 1.98962 33 1PX 1.31022 34 1PY 1.86174 35 1PZ 1.87707 36 1D 0 0.00105 37 1D+1 0.00191 38 1D-1 0.00043 39 1D+2 0.00193 40 1D-2 0.00251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.241846 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.811661 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111675 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.842572 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855815 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.024176 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 0.842771 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.685318 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.907597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.482926 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838608 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814255 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 6.494295 0.000000 14 Cl 0.000000 7.046483 Mulliken charges: 1 1 C -0.241846 2 H 0.188339 3 C -0.111675 4 H 0.157428 5 H 0.144185 6 C -0.024176 7 H 0.157229 8 C 0.314682 9 H 0.092403 10 C -0.482926 11 H 0.161392 12 H 0.185745 13 O -0.494295 14 Cl -0.046483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053507 3 C 0.189939 6 C 0.133052 8 C 0.407084 10 C -0.135790 13 O -0.494295 14 Cl -0.046483 APT charges: 1 1 C -0.241846 2 H 0.188339 3 C -0.111675 4 H 0.157428 5 H 0.144185 6 C -0.024176 7 H 0.157229 8 C 0.314682 9 H 0.092403 10 C -0.482926 11 H 0.161392 12 H 0.185745 13 O -0.494295 14 Cl -0.046483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053507 3 C 0.189939 6 C 0.133052 8 C 0.407084 10 C -0.135790 13 O -0.494295 14 Cl -0.046483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8573 Y= -3.3760 Z= 1.5194 Tot= 5.3465 N-N= 1.899618040542D+02 E-N=-3.319975144987D+02 KE=-2.208360965837D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.134940 -1.048933 2 O -1.051828 -0.923838 3 O -0.980981 -0.772799 4 O -0.929666 -0.783418 5 O -0.870053 -0.750482 6 O -0.779445 -0.762214 7 O -0.739974 -0.709524 8 O -0.625662 -0.556074 9 O -0.604867 -0.541662 10 O -0.595641 -0.525162 11 O -0.556965 -0.464300 12 O -0.548190 -0.457458 13 O -0.521521 -0.460457 14 O -0.500329 -0.431897 15 O -0.489319 -0.455647 16 O -0.413426 -0.294005 17 O -0.400115 -0.323063 18 O -0.392889 -0.247254 19 O -0.361889 -0.238807 20 O -0.317977 -0.294811 21 V -0.064827 -0.263366 22 V 0.011256 -0.243741 23 V 0.031059 -0.173312 24 V 0.046093 -0.200370 25 V 0.142736 -0.169768 26 V 0.151851 -0.182879 27 V 0.158361 -0.133878 28 V 0.163368 -0.128269 29 V 0.172088 -0.249825 30 V 0.181413 -0.239592 31 V 0.183992 -0.208912 32 V 0.186527 -0.227735 33 V 0.210197 -0.207100 34 V 0.215097 -0.231167 35 V 0.228156 -0.230721 36 V 3.231304 3.204935 37 V 3.232441 3.206390 38 V 3.239861 3.203863 39 V 3.257401 3.204405 40 V 3.259127 3.205664 Total kinetic energy from orbitals=-2.208360965837D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.551 -5.138 60.760 -6.434 -11.591 33.071 Calling FoFJK, ICntrl= 100147 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 0.012539607 -0.049980895 -0.067385091 2 1 -0.014349474 -0.003015199 -0.003112678 3 6 -0.017360487 -0.004020699 0.043143951 4 1 0.000599939 0.009396862 -0.011736888 5 1 0.007113759 0.006801740 -0.001882891 6 6 -0.043281734 0.005310479 -0.005302837 7 1 0.005242382 -0.012136741 -0.000636109 8 6 -0.035957612 -0.062939605 0.055114615 9 1 0.012089771 -0.004209866 0.003800307 10 6 0.021747525 0.024202257 -0.030396674 11 1 -0.004387311 0.006844522 0.018263859 12 1 -0.006028452 0.004794219 0.006599000 13 8 0.047456822 0.063828620 0.010817361 14 17 0.014575267 0.015124306 -0.017285924 ------------------------------------------------------------------- Cartesian Forces: Max 0.067385091 RMS 0.026801789 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079555100 RMS 0.014140540 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11024 -0.00756 0.00003 0.00730 0.01124 Eigenvalues --- 0.01326 0.01546 0.01710 0.02051 0.02146 Eigenvalues --- 0.02309 0.02816 0.03153 0.03508 0.04147 Eigenvalues --- 0.04633 0.05107 0.05287 0.06155 0.08013 Eigenvalues --- 0.09239 0.09634 0.13055 0.19471 0.23719 Eigenvalues --- 0.24730 0.26913 0.27342 0.27585 0.27771 Eigenvalues --- 0.28326 0.29796 0.42771 0.48115 0.62575 Eigenvalues --- 0.65914 Eigenvectors required to have negative eigenvalues: D36 D23 A20 D35 D15 1 -0.32168 -0.29627 0.25849 -0.24778 -0.23559 R8 D21 R9 D11 R14 1 -0.23303 -0.21270 -0.19246 -0.17627 0.17149 RFO step: Lambda0=6.294815588D-03 Lambda=-7.34049734D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.06162376 RMS(Int)= 0.00197588 Iteration 2 RMS(Cart)= 0.00239193 RMS(Int)= 0.00085179 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00085179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01435 0.00000 0.01686 0.01686 2.03887 R2 2.63277 0.01506 0.00000 0.00966 0.01056 2.64333 R3 2.64826 -0.01889 0.00000 -0.02440 -0.02440 2.62387 R4 4.32674 0.05544 0.00000 0.13572 0.13558 4.46232 R5 4.38360 0.03467 0.00000 0.06786 0.06751 4.45111 R6 2.02201 0.00597 0.00000 0.00848 0.00830 2.03031 R7 2.02201 0.00711 0.00000 0.00602 0.00602 2.02802 R8 4.15740 -0.01271 0.00000 -0.14063 -0.14171 4.01569 R9 4.27788 0.00100 0.00000 -0.00067 -0.00023 4.27766 R10 4.13527 -0.00395 0.00000 0.02498 0.02573 4.16100 R11 2.02201 0.00531 0.00000 0.00630 0.00630 2.02831 R12 3.32592 -0.02041 0.00000 -0.01611 -0.01611 3.30981 R13 2.02201 0.01244 0.00000 0.01609 0.01609 2.03809 R14 2.64658 0.01022 0.00000 0.01430 0.01423 2.66081 R15 2.45910 -0.07956 0.00000 -0.04149 -0.04149 2.41761 R16 2.02201 -0.00020 0.00000 0.00344 0.00326 2.02527 R17 2.02201 0.00532 0.00000 0.00471 0.00471 2.02672 A1 2.08668 -0.00213 0.00000 -0.01095 -0.00960 2.07708 A2 2.09241 -0.01003 0.00000 -0.03258 -0.03329 2.05912 A3 1.86315 0.00281 0.00000 0.05530 0.05427 1.91742 A4 1.56115 0.00586 0.00000 0.04426 0.04401 1.60515 A5 2.10378 0.01237 0.00000 0.04251 0.04104 2.14482 A6 1.49748 -0.01640 0.00000 -0.08670 -0.08517 1.41231 A7 1.33437 0.02415 0.00000 0.00818 0.01121 1.34558 A8 1.95151 0.02015 0.00000 -0.00214 0.00005 1.95156 A9 2.10378 0.00449 0.00000 -0.00002 -0.00155 2.10223 A10 2.08668 0.00040 0.00000 0.00644 0.00613 2.09281 A11 1.82362 0.01658 0.00000 0.08063 0.08049 1.90411 A12 2.09241 -0.00519 0.00000 -0.00808 -0.00844 2.08398 A13 1.50071 -0.00186 0.00000 0.01496 0.01516 1.51587 A14 1.89924 -0.00159 0.00000 -0.02822 -0.02948 1.86976 A15 1.64975 -0.00319 0.00000 -0.03386 -0.03419 1.61556 A16 2.09836 0.01080 0.00000 0.03388 0.03371 2.13206 A17 2.09241 0.00288 0.00000 -0.01967 -0.01985 2.07257 A18 2.09241 -0.01368 0.00000 -0.01420 -0.01438 2.07804 A19 1.96799 0.00534 0.00000 0.04570 0.04451 2.01250 A20 1.44919 0.00525 0.00000 -0.05401 -0.05128 1.39791 A21 2.08655 -0.00018 0.00000 0.00112 0.00084 2.08739 A22 2.09241 -0.00618 0.00000 -0.02054 -0.02004 2.07238 A23 2.10390 0.00643 0.00000 0.01828 0.01707 2.12097 A24 2.01148 0.00753 0.00000 0.06764 0.06733 2.07882 A25 1.48664 -0.00102 0.00000 -0.02810 -0.02736 1.45928 A26 1.55693 0.00942 0.00000 0.01281 0.01249 1.56942 A27 1.79439 -0.00116 0.00000 -0.01734 -0.01781 1.77658 A28 2.10390 0.00001 0.00000 -0.01085 -0.01253 2.09136 A29 2.08655 0.00263 0.00000 0.01584 0.01571 2.10225 A30 2.09241 -0.00306 0.00000 -0.00672 -0.00719 2.08522 A31 1.51133 -0.00481 0.00000 -0.06362 -0.06324 1.44809 D1 -0.02671 -0.00986 0.00000 -0.05676 -0.05611 -0.08282 D2 3.14159 0.00340 0.00000 0.01510 0.01577 -3.12582 D3 1.32826 -0.00362 0.00000 0.00152 0.00171 1.32997 D4 3.14159 -0.01836 0.00000 -0.01214 -0.01062 3.13097 D5 0.02671 -0.00510 0.00000 0.05972 0.06126 0.08797 D6 -1.78663 -0.01212 0.00000 0.04613 0.04720 -1.73943 D7 -1.89232 -0.00354 0.00000 -0.07006 -0.07098 -1.96330 D8 1.27598 0.00972 0.00000 0.00180 0.00090 1.27688 D9 -0.53735 0.00270 0.00000 -0.01178 -0.01316 -0.55052 D10 3.14159 -0.01074 0.00000 -0.01710 -0.01680 3.12479 D11 0.00000 0.00200 0.00000 0.01774 0.01803 0.01803 D12 -0.02680 -0.00209 0.00000 -0.06153 -0.06151 -0.08830 D13 3.11480 0.01065 0.00000 -0.02669 -0.02667 3.08812 D14 -1.36591 0.00675 0.00000 0.05559 0.05476 -1.31115 D15 1.77568 0.01949 0.00000 0.09042 0.08959 1.86527 D16 -1.35099 0.00498 0.00000 0.02025 0.02078 -1.33022 D17 1.79060 0.01772 0.00000 0.05509 0.05561 1.84621 D18 -3.13278 -0.00014 0.00000 0.02818 0.02865 -3.10413 D19 1.06395 0.00390 0.00000 0.06840 0.06932 1.13327 D20 -1.04479 -0.00713 0.00000 -0.00490 -0.00558 -1.05037 D21 -3.13124 -0.00309 0.00000 0.03532 0.03509 -3.09616 D22 1.09852 0.00556 0.00000 0.06700 0.06637 1.16489 D23 -0.98793 0.00960 0.00000 0.10722 0.10703 -0.88089 D24 -2.15719 0.00149 0.00000 0.03149 0.03225 -2.12494 D25 -0.04761 -0.00106 0.00000 0.02235 0.02207 -0.02554 D26 1.99320 0.00498 0.00000 0.04730 0.04810 2.04130 D27 -2.18040 0.00243 0.00000 0.03816 0.03792 -2.14248 D28 -3.13441 0.00547 0.00000 0.01801 0.01844 -3.11597 D29 1.05129 0.00049 0.00000 0.00041 0.00129 1.05258 D30 -1.03563 -0.00089 0.00000 0.01139 0.01125 -1.02438 D31 -3.13312 -0.00588 0.00000 -0.00621 -0.00590 -3.13902 D32 1.32116 0.00294 0.00000 0.03077 0.03149 1.35265 D33 -0.02744 -0.01025 0.00000 -0.05304 -0.05277 -0.08021 D34 3.14159 0.00742 0.00000 0.02022 0.02033 -3.12127 D35 -1.79299 0.00015 0.00000 0.07920 0.08019 -1.71280 D36 3.14159 -0.01304 0.00000 -0.00460 -0.00407 3.13752 D37 0.02744 0.00463 0.00000 0.06866 0.06903 0.09647 D38 0.43937 0.00057 0.00000 -0.00852 -0.00822 0.43115 D39 1.87310 0.01630 0.00000 0.05998 0.05923 1.93233 D40 -1.29602 -0.00134 0.00000 -0.01318 -0.01279 -1.30882 Item Value Threshold Converged? Maximum Force 0.079555 0.000450 NO RMS Force 0.014141 0.000300 NO Maximum Displacement 0.251151 0.001800 NO RMS Displacement 0.062176 0.001200 NO Predicted change in Energy=-2.897721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384265 -1.249303 0.582280 2 1 0 -1.462175 -1.255968 0.536039 3 6 0 0.282093 -0.025009 0.699272 4 1 0 -0.265924 0.898513 0.666031 5 1 0 1.354500 -0.000425 0.731853 6 6 0 0.274287 -2.471452 0.606091 7 1 0 1.344799 -2.543065 0.636448 8 6 0 0.323413 -1.423317 2.828371 9 1 0 1.390721 -1.388563 2.979485 10 6 0 -0.400561 -0.222293 2.701953 11 1 0 0.098976 0.717222 2.829911 12 1 0 -1.464745 -0.240459 2.569944 13 8 0 -0.240989 -2.562641 2.686548 14 17 0 -0.675016 -3.941502 0.532360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078922 0.000000 3 C 1.398790 2.141115 0.000000 4 H 2.152704 2.467732 1.074394 0.000000 5 H 2.146013 3.090047 1.073184 1.854238 0.000000 6 C 1.388491 2.120756 2.448229 3.413515 2.699750 7 H 2.160190 3.089629 2.733843 3.799970 2.544448 8 C 2.361358 2.910517 2.547554 3.227062 2.735534 9 H 2.986060 3.758593 2.878837 3.650652 2.641985 10 C 2.355425 2.624250 2.125009 2.327941 2.647783 11 H 3.025324 3.404779 2.263639 2.201908 2.548177 12 H 2.477098 2.273331 2.568516 2.521768 3.374068 13 O 2.484618 2.797030 3.265341 4.007830 3.596021 14 Cl 2.708314 2.798522 4.035199 4.859112 4.437434 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 C 2.457545 2.664881 0.000000 9 H 2.837617 2.612433 1.078513 0.000000 10 C 3.147502 3.563506 1.408040 2.155435 0.000000 11 H 3.891497 4.122236 2.152274 2.474936 1.071728 12 H 3.443586 4.115087 2.159501 3.104762 1.072494 13 O 2.145256 2.591914 1.279344 2.031440 2.345832 14 Cl 1.751474 2.458885 3.551025 4.095508 4.314507 11 12 13 14 11 H 0.000000 12 H 1.852015 0.000000 13 O 3.300550 2.627490 0.000000 14 Cl 5.251811 4.298040 2.594256 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 0.356993 -1.015249 -0.287166 2 1 0 0.173207 -1.016196 -1.350319 3 6 0 1.622265 -1.382435 0.182807 4 1 0 2.375247 -1.733715 -0.498326 5 1 0 1.816611 -1.400580 1.238091 6 6 0 -0.656866 -0.566678 0.548765 7 1 0 -0.551844 -0.551351 1.616839 8 6 0 1.133695 1.109167 0.390775 9 1 0 1.380454 1.197555 1.436953 10 6 0 2.080480 0.575481 -0.504410 11 1 0 3.063804 0.329601 -0.156250 12 1 0 1.856466 0.498608 -1.550427 13 8 0 -0.047654 1.418221 0.009171 14 17 0 -2.173654 -0.058318 -0.164386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2169770 1.6016302 1.2887025 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 189.7345244249 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 0.028869 -0.004435 0.018759 Ang= 3.98 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) = 0.770178267542E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003895512 -0.040857687 -0.060233622 2 1 -0.010422523 -0.000013570 -0.003402204 3 6 -0.019042750 -0.005344746 0.048194538 4 1 0.001801474 0.007340495 -0.012659959 5 1 0.005078696 0.005818266 -0.002321027 6 6 -0.032372851 0.005298958 -0.003627865 7 1 0.003313249 -0.009716525 -0.000503581 8 6 -0.019299719 -0.046974515 0.045120918 9 1 0.008957140 -0.000982832 0.004213551 10 6 0.025538391 0.022041266 -0.036256887 11 1 -0.005431463 0.006484644 0.017934899 12 1 -0.004858394 0.003045547 0.006908593 13 8 0.030407740 0.042908987 0.007279154 14 17 0.012435499 0.010951713 -0.010646507 ------------------------------------------------------------------- Cartesian Forces: Max 0.060233622 RMS 0.022077306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052434488 RMS 0.010533704 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10581 -0.00416 -0.00001 0.00729 0.01124 Eigenvalues --- 0.01324 0.01560 0.01720 0.02039 0.02154 Eigenvalues --- 0.02315 0.02815 0.03149 0.03508 0.04156 Eigenvalues --- 0.04612 0.05096 0.05270 0.06148 0.07984 Eigenvalues --- 0.09250 0.09628 0.13124 0.19482 0.23695 Eigenvalues --- 0.24718 0.26914 0.27343 0.27581 0.27770 Eigenvalues --- 0.28320 0.29789 0.42741 0.48060 0.62646 Eigenvalues --- 0.66053 Eigenvectors required to have negative eigenvalues: D36 D23 R8 A20 D35 1 -0.32980 -0.28331 -0.26962 0.24899 -0.23780 D15 D21 R9 D11 D39 1 -0.22299 -0.21115 -0.19857 -0.17360 0.16999 RFO step: Lambda0=5.668546758D-03 Lambda=-5.71625545D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.05713822 RMS(Int)= 0.00174181 Iteration 2 RMS(Cart)= 0.00190273 RMS(Int)= 0.00084777 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00084777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03887 0.01056 0.00000 0.01343 0.01343 2.05230 R2 2.64333 0.01236 0.00000 0.00717 0.00803 2.65137 R3 2.62387 -0.01389 0.00000 -0.01350 -0.01350 2.61037 R4 4.46232 0.04409 0.00000 0.13476 0.13426 4.59658 R5 4.45111 0.02645 0.00000 0.06530 0.06519 4.51630 R6 2.03031 0.00450 0.00000 0.00782 0.00753 2.03784 R7 2.02802 0.00514 0.00000 0.00536 0.00536 2.03338 R8 4.01569 -0.01547 0.00000 -0.14188 -0.14254 3.87315 R9 4.27766 0.00061 0.00000 0.01197 0.01227 4.28993 R10 4.16100 -0.00203 0.00000 0.04165 0.04225 4.20325 R11 2.02831 0.00394 0.00000 0.00645 0.00645 2.03476 R12 3.30981 -0.01548 0.00000 -0.01232 -0.01232 3.29748 R13 2.03809 0.00942 0.00000 0.01237 0.01237 2.05046 R14 2.66081 0.01031 0.00000 0.00817 0.00820 2.66901 R15 2.41761 -0.05243 0.00000 -0.02095 -0.02095 2.39666 R16 2.02527 0.00036 0.00000 0.00453 0.00441 2.02968 R17 2.02672 0.00392 0.00000 0.00478 0.00478 2.03150 A1 2.07708 -0.00179 0.00000 -0.00749 -0.00599 2.07108 A2 2.05912 -0.00725 0.00000 -0.02466 -0.02526 2.03386 A3 1.91742 0.00329 0.00000 0.05634 0.05524 1.97266 A4 1.60515 0.00545 0.00000 0.04631 0.04616 1.65131 A5 2.14482 0.00929 0.00000 0.02910 0.02712 2.17194 A6 1.41231 -0.01339 0.00000 -0.08429 -0.08275 1.32956 A7 1.34558 0.01691 0.00000 0.00412 0.00645 1.35203 A8 1.95156 0.01436 0.00000 -0.00896 -0.00710 1.94447 A9 2.10223 0.00331 0.00000 -0.00315 -0.00469 2.09754 A10 2.09281 0.00001 0.00000 0.00722 0.00653 2.09934 A11 1.90411 0.01466 0.00000 0.07937 0.07919 1.98330 A12 2.08398 -0.00437 0.00000 -0.01070 -0.01110 2.07287 A13 1.51587 -0.00045 0.00000 0.01981 0.01989 1.53576 A14 1.86976 -0.00224 0.00000 -0.02907 -0.03040 1.83936 A15 1.61556 -0.00327 0.00000 -0.03088 -0.03112 1.58444 A16 2.13206 0.00830 0.00000 0.02540 0.02523 2.15729 A17 2.07257 0.00238 0.00000 -0.00805 -0.00821 2.06436 A18 2.07804 -0.01092 0.00000 -0.01839 -0.01856 2.05948 A19 2.01250 0.00519 0.00000 0.05616 0.05477 2.06727 A20 1.39791 0.00350 0.00000 -0.06888 -0.06605 1.33185 A21 2.08739 -0.00120 0.00000 0.00265 0.00220 2.08959 A22 2.07238 -0.00428 0.00000 -0.01531 -0.01427 2.05810 A23 2.12097 0.00554 0.00000 0.00904 0.00715 2.12811 A24 2.07882 0.00818 0.00000 0.07170 0.07129 2.15011 A25 1.45928 -0.00137 0.00000 -0.02955 -0.02856 1.43072 A26 1.56942 0.00759 0.00000 0.01168 0.01154 1.58097 A27 1.77658 -0.00140 0.00000 -0.01979 -0.02029 1.75628 A28 2.09136 0.00022 0.00000 -0.01034 -0.01211 2.07925 A29 2.10225 0.00139 0.00000 0.01385 0.01355 2.11580 A30 2.08522 -0.00299 0.00000 -0.01009 -0.01049 2.07474 A31 1.44809 -0.00580 0.00000 -0.06557 -0.06511 1.38298 D1 -0.08282 -0.00939 0.00000 -0.05700 -0.05649 -0.13931 D2 -3.12582 0.00328 0.00000 0.02184 0.02247 -3.10335 D3 1.32997 -0.00265 0.00000 0.00269 0.00277 1.33274 D4 3.13097 -0.01325 0.00000 -0.00508 -0.00392 3.12705 D5 0.08797 -0.00058 0.00000 0.07376 0.07504 0.16301 D6 -1.73943 -0.00651 0.00000 0.05461 0.05534 -1.68408 D7 -1.96330 -0.00603 0.00000 -0.07658 -0.07735 -2.04065 D8 1.27688 0.00665 0.00000 0.00226 0.00161 1.27849 D9 -0.55052 0.00071 0.00000 -0.01689 -0.01808 -0.56860 D10 3.12479 -0.00742 0.00000 -0.01517 -0.01500 3.10979 D11 0.01803 0.00103 0.00000 0.02045 0.02062 0.03865 D12 -0.08830 -0.00339 0.00000 -0.06594 -0.06585 -0.15416 D13 3.08812 0.00506 0.00000 -0.03032 -0.03024 3.05789 D14 -1.31115 0.00520 0.00000 0.05297 0.05212 -1.25904 D15 1.86527 0.01364 0.00000 0.08859 0.08773 1.95301 D16 -1.33022 0.00484 0.00000 0.02368 0.02427 -1.30594 D17 1.84621 0.01328 0.00000 0.05930 0.05989 1.90610 D18 -3.10413 0.00133 0.00000 0.03002 0.03024 -3.07389 D19 1.13327 0.00428 0.00000 0.07478 0.07602 1.20929 D20 -1.05037 -0.00488 0.00000 -0.00476 -0.00581 -1.05618 D21 -3.09616 -0.00193 0.00000 0.04000 0.03997 -3.05619 D22 1.16489 0.00441 0.00000 0.05974 0.05912 1.22401 D23 -0.88089 0.00736 0.00000 0.10450 0.10490 -0.77600 D24 -2.12494 0.00269 0.00000 0.04038 0.04112 -2.08382 D25 -0.02554 0.00002 0.00000 0.02556 0.02517 -0.00037 D26 2.04130 0.00402 0.00000 0.04773 0.04859 2.08989 D27 -2.14248 0.00136 0.00000 0.03291 0.03264 -2.10984 D28 -3.11597 0.00394 0.00000 0.02000 0.02046 -3.09551 D29 1.05258 0.00085 0.00000 0.00538 0.00640 1.05898 D30 -1.02438 -0.00106 0.00000 0.01185 0.01153 -1.01285 D31 -3.13902 -0.00416 0.00000 -0.00277 -0.00253 -3.14155 D32 1.35265 0.00357 0.00000 0.04715 0.04804 1.40069 D33 -0.08021 -0.00946 0.00000 -0.04342 -0.04330 -0.12351 D34 -3.12127 0.00671 0.00000 0.03305 0.03328 -3.08799 D35 -1.71280 0.00276 0.00000 0.10399 0.10493 -1.60787 D36 3.13752 -0.01027 0.00000 0.01342 0.01359 -3.13208 D37 0.09647 0.00590 0.00000 0.08989 0.09017 0.18663 D38 0.43115 -0.00009 0.00000 -0.01455 -0.01419 0.41696 D39 1.93233 0.01399 0.00000 0.05769 0.05731 1.98964 D40 -1.30882 -0.00177 0.00000 -0.01663 -0.01606 -1.32488 Item Value Threshold Converged? Maximum Force 0.052434 0.000450 NO RMS Force 0.010534 0.000300 NO Maximum Displacement 0.226495 0.001800 NO RMS Displacement 0.057470 0.001200 NO Predicted change in Energy=-2.344472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388285 -1.271529 0.547625 2 1 0 -1.470442 -1.279869 0.456344 3 6 0 0.260910 -0.043685 0.746300 4 1 0 -0.292404 0.879396 0.677979 5 1 0 1.334469 -0.000775 0.805040 6 6 0 0.236194 -2.502627 0.598085 7 1 0 1.303966 -2.627138 0.659298 8 6 0 0.372724 -1.383249 2.855219 9 1 0 1.437653 -1.316016 3.052073 10 6 0 -0.383924 -0.202818 2.685281 11 1 0 0.082223 0.747692 2.866509 12 1 0 -1.448171 -0.239379 2.537922 13 8 0 -0.121133 -2.532523 2.646043 14 17 0 -0.748666 -3.935743 0.452869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086031 0.000000 3 C 1.403042 2.147045 0.000000 4 H 2.157003 2.469680 1.078379 0.000000 5 H 2.156145 3.102449 1.076021 1.854065 0.000000 6 C 1.381348 2.104242 2.463528 3.424015 2.740127 7 H 2.171143 3.090900 2.787430 3.852859 2.630581 8 C 2.432407 3.026970 2.500895 3.209724 2.653191 9 H 3.099724 3.898221 2.884466 3.667322 2.605699 10 C 2.389924 2.703464 2.049582 2.282285 2.555192 11 H 3.110603 3.511504 2.270131 2.224264 2.525466 12 H 2.479914 2.327247 2.483780 2.459033 3.286776 13 O 2.462689 2.860866 3.154251 3.942563 3.452219 14 Cl 2.690147 2.752206 4.031558 4.841943 4.466256 6 7 8 9 10 6 C 0.000000 7 H 1.076748 0.000000 8 C 2.523152 2.690081 0.000000 9 H 2.978860 2.731718 1.085056 0.000000 10 C 3.167026 3.582026 1.412379 2.166077 0.000000 11 H 3.966614 4.213539 2.150681 2.475988 1.074060 12 H 3.423790 4.099375 2.173654 3.122735 1.075022 13 O 2.079113 2.446837 1.268258 2.018555 2.344808 14 Cl 1.744953 2.443022 3.680220 4.289385 4.364794 11 12 13 14 11 H 0.000000 12 H 1.850509 0.000000 13 O 3.293899 2.651646 0.000000 14 Cl 5.333910 4.301146 2.678215 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 0.280132 -1.047791 -0.207357 2 1 0 0.050935 -1.163972 -1.262551 3 6 0 1.573330 -1.359496 0.238744 4 1 0 2.279270 -1.826825 -0.429203 5 1 0 1.818814 -1.287611 1.283919 6 6 0 -0.697284 -0.465280 0.575881 7 1 0 -0.601978 -0.321249 1.638687 8 6 0 1.250070 1.119002 0.322582 9 1 0 1.572190 1.305745 1.341755 10 6 0 2.110807 0.444782 -0.571495 11 1 0 3.116878 0.227132 -0.264810 12 1 0 1.836491 0.290135 -1.599360 13 8 0 0.049567 1.393567 0.019457 14 17 0 -2.210086 -0.030541 -0.177307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3288334 1.5549385 1.2707920 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 189.6026957060 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999411 0.029708 -0.003392 0.016844 Ang= 3.93 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) = 0.545595846247E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0025 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 -0.002441177 -0.034381817 -0.052477753 2 1 -0.007204442 0.002470754 -0.003748037 3 6 -0.019493678 -0.004655926 0.050731519 4 1 0.002876193 0.005922389 -0.013386211 5 1 0.003859468 0.004939442 -0.003612286 6 6 -0.022395084 0.005942424 -0.002127630 7 1 0.002142303 -0.007476045 -0.001006193 8 6 -0.007978796 -0.037174789 0.034604001 9 1 0.005970039 0.000874855 0.005008058 10 6 0.026549739 0.020668558 -0.039680035 11 1 -0.006268257 0.005926221 0.016894803 12 1 -0.004226835 0.001616544 0.007738869 13 8 0.018436382 0.027610677 0.006707330 14 17 0.010174144 0.007716712 -0.005646436 ------------------------------------------------------------------- Cartesian Forces: Max 0.052477753 RMS 0.018936416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035253220 RMS 0.007966856 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09648 -0.00002 0.00282 0.00729 0.01123 Eigenvalues --- 0.01325 0.01585 0.01754 0.02024 0.02160 Eigenvalues --- 0.02403 0.02857 0.03164 0.03548 0.04198 Eigenvalues --- 0.04593 0.05071 0.05239 0.06130 0.07915 Eigenvalues --- 0.09245 0.09552 0.13169 0.19343 0.23611 Eigenvalues --- 0.24677 0.26911 0.27344 0.27573 0.27764 Eigenvalues --- 0.28313 0.29757 0.42671 0.47874 0.62638 Eigenvalues --- 0.66131 Eigenvectors required to have negative eigenvalues: R8 D36 D23 A20 D21 1 -0.34494 -0.33312 -0.25331 0.22320 -0.20633 R9 D35 D39 D15 D11 1 -0.20500 -0.20166 0.19759 -0.19634 -0.17005 RFO step: Lambda0=8.503969760D-03 Lambda=-4.10912533D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.05643815 RMS(Int)= 0.00203964 Iteration 2 RMS(Cart)= 0.00191648 RMS(Int)= 0.00093953 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00093953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05230 0.00747 0.00000 0.01312 0.01312 2.06542 R2 2.65137 0.01095 0.00000 -0.00282 -0.00221 2.64916 R3 2.61037 -0.01039 0.00000 0.00409 0.00409 2.61446 R4 4.59658 0.03525 0.00000 0.15553 0.15462 4.75121 R5 4.51630 0.01930 0.00000 0.08936 0.08975 4.60605 R6 2.03784 0.00344 0.00000 0.01006 0.00976 2.04760 R7 2.03338 0.00385 0.00000 0.00766 0.00766 2.04104 R8 3.87315 -0.01588 0.00000 -0.07639 -0.07635 3.79680 R9 4.28993 -0.00003 0.00000 0.06186 0.06177 4.35169 R10 4.20325 -0.00050 0.00000 0.07069 0.07095 4.27420 R11 2.03476 0.00293 0.00000 0.00973 0.00973 2.04448 R12 3.29748 -0.01161 0.00000 -0.01665 -0.01665 3.28083 R13 2.05046 0.00682 0.00000 0.01141 0.01141 2.06187 R14 2.66901 0.01161 0.00000 -0.00368 -0.00340 2.66561 R15 2.39666 -0.03331 0.00000 -0.00219 -0.00219 2.39447 R16 2.02968 0.00132 0.00000 0.00566 0.00562 2.03530 R17 2.03150 0.00307 0.00000 0.00574 0.00574 2.03724 A1 2.07108 -0.00162 0.00000 0.00293 0.00437 2.07545 A2 2.03386 -0.00395 0.00000 -0.01920 -0.01942 2.01445 A3 1.97266 0.00299 0.00000 0.05430 0.05333 2.02598 A4 1.65131 0.00462 0.00000 0.04585 0.04607 1.69739 A5 2.17194 0.00572 0.00000 0.01081 0.00841 2.18035 A6 1.32956 -0.00984 0.00000 -0.07390 -0.07258 1.25698 A7 1.35203 0.01085 0.00000 -0.00635 -0.00506 1.34696 A8 1.94447 0.00986 0.00000 -0.02637 -0.02526 1.91921 A9 2.09754 0.00245 0.00000 -0.00211 -0.00283 2.09471 A10 2.09934 -0.00052 0.00000 0.01251 0.01119 2.11053 A11 1.98330 0.01220 0.00000 0.06241 0.06224 2.04554 A12 2.07287 -0.00373 0.00000 -0.02173 -0.02207 2.05081 A13 1.53576 0.00093 0.00000 0.01861 0.01821 1.55396 A14 1.83936 -0.00192 0.00000 -0.02211 -0.02341 1.81596 A15 1.58444 -0.00245 0.00000 -0.01406 -0.01458 1.56987 A16 2.15729 0.00587 0.00000 0.01800 0.01759 2.17488 A17 2.06436 0.00258 0.00000 0.00706 0.00665 2.07100 A18 2.05948 -0.00874 0.00000 -0.02838 -0.02880 2.03068 A19 2.06727 0.00506 0.00000 0.06971 0.06814 2.13541 A20 1.33185 0.00387 0.00000 -0.09672 -0.09374 1.23812 A21 2.08959 -0.00208 0.00000 0.00993 0.00917 2.09876 A22 2.05810 -0.00275 0.00000 -0.01660 -0.01423 2.04387 A23 2.12811 0.00494 0.00000 -0.00163 -0.00546 2.12265 A24 2.15011 0.00787 0.00000 0.05745 0.05667 2.20678 A25 1.43072 -0.00109 0.00000 -0.02856 -0.02729 1.40343 A26 1.58097 0.00685 0.00000 0.00439 0.00465 1.58561 A27 1.75628 -0.00101 0.00000 -0.02253 -0.02279 1.73349 A28 2.07925 0.00078 0.00000 -0.00562 -0.00662 2.07263 A29 2.11580 -0.00018 0.00000 0.01747 0.01691 2.13271 A30 2.07474 -0.00289 0.00000 -0.02076 -0.02072 2.05402 A31 1.38298 -0.00552 0.00000 -0.04795 -0.04797 1.33500 D1 -0.13931 -0.00875 0.00000 -0.04085 -0.04089 -0.18020 D2 -3.10335 0.00346 0.00000 0.03552 0.03596 -3.06739 D3 1.33274 -0.00192 0.00000 0.00061 0.00057 1.33331 D4 3.12705 -0.00997 0.00000 0.01437 0.01472 -3.14141 D5 0.16301 0.00225 0.00000 0.09073 0.09157 0.25458 D6 -1.68408 -0.00314 0.00000 0.05583 0.05618 -1.62790 D7 -2.04065 -0.00743 0.00000 -0.06617 -0.06660 -2.10725 D8 1.27849 0.00479 0.00000 0.01019 0.01025 1.28875 D9 -0.56860 -0.00060 0.00000 -0.02471 -0.02514 -0.59374 D10 3.10979 -0.00531 0.00000 -0.01096 -0.01104 3.09875 D11 0.03865 0.00000 0.00000 0.04674 0.04664 0.08528 D12 -0.15416 -0.00398 0.00000 -0.06372 -0.06345 -0.21760 D13 3.05789 0.00133 0.00000 -0.00602 -0.00577 3.05211 D14 -1.25904 0.00316 0.00000 0.04806 0.04713 -1.21190 D15 1.95301 0.00847 0.00000 0.10575 0.10481 2.05782 D16 -1.30594 0.00458 0.00000 0.01868 0.01946 -1.28649 D17 1.90610 0.00989 0.00000 0.07638 0.07713 1.98323 D18 -3.07389 0.00222 0.00000 0.02958 0.02903 -3.04486 D19 1.20929 0.00358 0.00000 0.09669 0.09878 1.30807 D20 -1.05618 -0.00322 0.00000 0.00290 0.00141 -1.05478 D21 -3.05619 -0.00187 0.00000 0.07001 0.07115 -2.98503 D22 1.22401 0.00271 0.00000 0.05583 0.05513 1.27914 D23 -0.77600 0.00407 0.00000 0.12294 0.12488 -0.65111 D24 -2.08382 0.00359 0.00000 0.05912 0.05963 -2.02419 D25 -0.00037 0.00098 0.00000 0.02663 0.02610 0.02573 D26 2.08989 0.00246 0.00000 0.06619 0.06709 2.15698 D27 -2.10984 -0.00015 0.00000 0.03370 0.03355 -2.07629 D28 -3.09551 0.00245 0.00000 0.03559 0.03578 -3.05973 D29 1.05898 0.00120 0.00000 0.01958 0.02035 1.07933 D30 -1.01285 -0.00139 0.00000 0.01590 0.01534 -0.99751 D31 -3.14155 -0.00264 0.00000 -0.00011 -0.00008 3.14155 D32 1.40069 0.00391 0.00000 0.07253 0.07335 1.47404 D33 -0.12351 -0.00827 0.00000 -0.00927 -0.00936 -0.13288 D34 -3.08799 0.00697 0.00000 0.05130 0.05177 -3.03621 D35 -1.60787 0.00316 0.00000 0.14814 0.14837 -1.45950 D36 -3.13208 -0.00903 0.00000 0.06634 0.06567 -3.06642 D37 0.18663 0.00622 0.00000 0.12691 0.12680 0.31343 D38 0.41696 -0.00060 0.00000 -0.03678 -0.03649 0.38047 D39 1.98964 0.01242 0.00000 0.03475 0.03496 2.02459 D40 -1.32488 -0.00220 0.00000 -0.02051 -0.01962 -1.34450 Item Value Threshold Converged? Maximum Force 0.035253 0.000450 NO RMS Force 0.007967 0.000300 NO Maximum Displacement 0.228703 0.001800 NO RMS Displacement 0.056509 0.001200 NO Predicted change in Energy=-1.729579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403134 -1.286267 0.512155 2 1 0 -1.487935 -1.292279 0.378872 3 6 0 0.240666 -0.069169 0.775687 4 1 0 -0.302697 0.863369 0.679797 5 1 0 1.317091 -0.014330 0.845392 6 6 0 0.190992 -2.532436 0.602595 7 1 0 1.255579 -2.700259 0.697392 8 6 0 0.418986 -1.341505 2.887533 9 1 0 1.476083 -1.249854 3.141763 10 6 0 -0.366424 -0.187042 2.687324 11 1 0 0.061535 0.775820 2.910369 12 1 0 -1.431677 -0.237305 2.529459 13 8 0 -0.000108 -2.493752 2.567793 14 17 0 -0.793843 -3.943251 0.370457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092975 0.000000 3 C 1.401875 2.154418 0.000000 4 H 2.158501 2.478339 1.083543 0.000000 5 H 2.165188 3.117525 1.080073 1.849727 0.000000 6 C 1.383511 2.099247 2.469840 3.432373 2.769098 7 H 2.187468 3.100118 2.821137 3.889470 2.690706 8 C 2.514230 3.151532 2.471948 3.202561 2.595829 9 H 3.232277 4.052255 2.918661 3.700141 2.612493 10 C 2.437417 2.794331 2.009180 2.266625 2.501352 11 H 3.196803 3.617508 2.302816 2.261809 2.542614 12 H 2.495544 2.396072 2.429139 2.430500 3.231335 13 O 2.417871 2.906638 3.024602 3.863464 3.293814 14 Cl 2.689293 2.740345 4.030252 4.841541 4.485312 6 7 8 9 10 6 C 0.000000 7 H 1.081895 0.000000 8 C 2.586743 2.709763 0.000000 9 H 3.121514 2.850832 1.091094 0.000000 10 C 3.187112 3.592629 1.410580 2.175066 0.000000 11 H 4.035732 4.290237 2.147407 2.481500 1.077033 12 H 3.407856 4.079700 2.184589 3.139305 1.078060 13 O 1.974847 2.262255 1.267101 2.013917 2.338672 14 Cl 1.736142 2.419100 3.817815 4.481862 4.433922 11 12 13 14 11 H 0.000000 12 H 1.844233 0.000000 13 O 3.288047 2.672529 0.000000 14 Cl 5.427011 4.336145 2.749427 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 0.214964 -1.072490 -0.138683 2 1 0 -0.050464 -1.300202 -1.174197 3 6 0 1.519192 -1.338796 0.301001 4 1 0 2.194625 -1.913000 -0.322012 5 1 0 1.797851 -1.190549 1.333923 6 6 0 -0.728768 -0.352107 0.571614 7 1 0 -0.636683 -0.079611 1.614572 8 6 0 1.367959 1.127965 0.248559 9 1 0 1.756829 1.419369 1.225467 10 6 0 2.147222 0.333667 -0.618376 11 1 0 3.170347 0.127296 -0.352620 12 1 0 1.835722 0.106931 -1.625238 13 8 0 0.137533 1.338188 0.030833 14 17 0 -2.252465 -0.003834 -0.184191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4809095 1.5040731 1.2479829 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 189.4908174772 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999444 0.029365 -0.002122 0.015617 Ang= 3.82 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) = 0.389316058277E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0018 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 -0.006571040 -0.027673223 -0.043371501 2 1 -0.003369154 0.004260938 -0.003877328 3 6 -0.017738175 -0.002130455 0.045192574 4 1 0.003582379 0.003717290 -0.012332724 5 1 0.002222621 0.003525204 -0.004259850 6 6 -0.011561994 0.008687611 0.002824728 7 1 0.001881322 -0.004788561 -0.003079972 8 6 0.000881085 -0.026226158 0.020002963 9 1 0.002213826 0.001570050 0.005821127 10 6 0.023719533 0.018000183 -0.035832339 11 1 -0.006415679 0.004661979 0.014510551 12 1 -0.003005983 0.000124063 0.007688291 13 8 0.008142414 0.011605222 0.008538585 14 17 0.006018845 0.004665856 -0.001825105 ------------------------------------------------------------------- Cartesian Forces: Max 0.045192574 RMS 0.015071954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026161192 RMS 0.005577635 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07938 -0.00003 0.00689 0.00743 0.01126 Eigenvalues --- 0.01326 0.01566 0.01818 0.01999 0.02147 Eigenvalues --- 0.02433 0.02848 0.03224 0.03795 0.04270 Eigenvalues --- 0.04730 0.05038 0.05230 0.06132 0.07881 Eigenvalues --- 0.09190 0.09490 0.13162 0.19094 0.23480 Eigenvalues --- 0.24624 0.26921 0.27346 0.27568 0.27756 Eigenvalues --- 0.28305 0.29717 0.42559 0.47558 0.62515 Eigenvalues --- 0.66232 Eigenvectors required to have negative eigenvalues: R8 D36 D39 D23 R9 1 -0.42992 -0.31174 0.22807 -0.21005 -0.19771 D21 D13 D33 A20 D1 1 -0.19135 -0.18360 -0.18041 0.17038 -0.16952 RFO step: Lambda0=1.209306951D-02 Lambda=-2.28890281D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.04975084 RMS(Int)= 0.00203761 Iteration 2 RMS(Cart)= 0.00213100 RMS(Int)= 0.00088460 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00088460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06542 0.00379 0.00000 0.00554 0.00554 2.07096 R2 2.64916 0.00807 0.00000 -0.01908 -0.01906 2.63010 R3 2.61446 -0.00942 0.00000 0.02056 0.02056 2.63501 R4 4.75121 0.02616 0.00000 0.14975 0.14903 4.90024 R5 4.60605 0.01203 0.00000 0.09171 0.09263 4.69868 R6 2.04760 0.00169 0.00000 0.00715 0.00700 2.05460 R7 2.04104 0.00212 0.00000 0.00651 0.00651 2.04755 R8 3.79680 -0.01306 0.00000 0.05143 0.05134 3.84814 R9 4.35169 -0.00056 0.00000 0.11035 0.10982 4.46151 R10 4.27420 0.00069 0.00000 0.10568 0.10588 4.38008 R11 2.04448 0.00232 0.00000 0.01005 0.01005 2.05454 R12 3.28083 -0.00696 0.00000 -0.00455 -0.00455 3.27629 R13 2.06187 0.00363 0.00000 0.00531 0.00531 2.06718 R14 2.66561 0.01203 0.00000 -0.01906 -0.01864 2.64697 R15 2.39447 -0.01540 0.00000 0.02508 0.02508 2.41955 R16 2.03530 0.00188 0.00000 0.00400 0.00406 2.03936 R17 2.03724 0.00184 0.00000 0.00352 0.00352 2.04076 A1 2.07545 -0.00140 0.00000 0.01139 0.01184 2.08729 A2 2.01445 -0.00011 0.00000 -0.00015 0.00052 2.01497 A3 2.02598 0.00209 0.00000 0.05009 0.04931 2.07530 A4 1.69739 0.00354 0.00000 0.04218 0.04243 1.73981 A5 2.18035 0.00145 0.00000 -0.01844 -0.02056 2.15979 A6 1.25698 -0.00538 0.00000 -0.03463 -0.03422 1.22276 A7 1.34696 0.00416 0.00000 -0.04759 -0.04747 1.29949 A8 1.91921 0.00467 0.00000 -0.07160 -0.07168 1.84753 A9 2.09471 0.00194 0.00000 0.00365 0.00372 2.09843 A10 2.11053 -0.00131 0.00000 0.01406 0.01347 2.12399 A11 2.04554 0.00875 0.00000 0.01317 0.01313 2.05866 A12 2.05081 -0.00279 0.00000 -0.02615 -0.02625 2.02455 A13 1.55396 0.00205 0.00000 0.02129 0.02074 1.57471 A14 1.81596 -0.00144 0.00000 -0.01469 -0.01499 1.80096 A15 1.56987 -0.00138 0.00000 0.00650 0.00618 1.57605 A16 2.17488 0.00388 0.00000 0.01273 0.01088 2.18576 A17 2.07100 0.00092 0.00000 -0.00676 -0.00861 2.06239 A18 2.03068 -0.00511 0.00000 -0.01834 -0.02025 2.01043 A19 2.13541 0.00463 0.00000 0.07563 0.07458 2.20999 A20 1.23812 0.00661 0.00000 -0.07252 -0.07035 1.16776 A21 2.09876 -0.00290 0.00000 0.01533 0.01493 2.11369 A22 2.04387 -0.00214 0.00000 -0.02221 -0.01921 2.02466 A23 2.12265 0.00557 0.00000 0.00022 -0.00286 2.11979 A24 2.20678 0.00598 0.00000 0.01432 0.01327 2.22004 A25 1.40343 -0.00049 0.00000 -0.02084 -0.02015 1.38328 A26 1.58561 0.00647 0.00000 0.00064 0.00109 1.58670 A27 1.73349 -0.00045 0.00000 -0.01731 -0.01727 1.71622 A28 2.07263 0.00188 0.00000 0.00748 0.00798 2.08062 A29 2.13271 -0.00201 0.00000 0.01456 0.01411 2.14683 A30 2.05402 -0.00253 0.00000 -0.02599 -0.02623 2.02779 A31 1.33500 -0.00407 0.00000 -0.00383 -0.00456 1.33045 D1 -0.18020 -0.00715 0.00000 0.00318 0.00297 -0.17723 D2 -3.06739 0.00321 0.00000 0.04583 0.04590 -3.02150 D3 1.33331 -0.00089 0.00000 0.01611 0.01633 1.34963 D4 -3.14141 -0.00674 0.00000 0.05278 0.05225 -3.08916 D5 0.25458 0.00362 0.00000 0.09543 0.09517 0.34975 D6 -1.62790 -0.00047 0.00000 0.06571 0.06560 -1.56230 D7 -2.10725 -0.00724 0.00000 -0.03665 -0.03630 -2.14355 D8 1.28875 0.00313 0.00000 0.00600 0.00662 1.29537 D9 -0.59374 -0.00097 0.00000 -0.02372 -0.02295 -0.61669 D10 3.09875 -0.00398 0.00000 -0.03410 -0.03428 3.06447 D11 0.08528 -0.00060 0.00000 0.08653 0.08616 0.17145 D12 -0.21760 -0.00451 0.00000 -0.08100 -0.08054 -0.29814 D13 3.05211 -0.00113 0.00000 0.03963 0.03991 3.09202 D14 -1.21190 0.00009 0.00000 0.00145 0.00102 -1.21088 D15 2.05782 0.00347 0.00000 0.12208 0.12147 2.17929 D16 -1.28649 0.00324 0.00000 -0.02689 -0.02637 -1.31286 D17 1.98323 0.00662 0.00000 0.09374 0.09407 2.07730 D18 -3.04486 0.00245 0.00000 0.02911 0.02789 -3.01696 D19 1.30807 0.00199 0.00000 0.10513 0.10673 1.41480 D20 -1.05478 -0.00151 0.00000 0.02146 0.01987 -1.03491 D21 -2.98503 -0.00197 0.00000 0.09748 0.09871 -2.88633 D22 1.27914 0.00086 0.00000 0.05229 0.05239 1.33154 D23 -0.65111 0.00039 0.00000 0.12831 0.13123 -0.51988 D24 -2.02419 0.00402 0.00000 0.08144 0.08137 -1.94281 D25 0.02573 0.00163 0.00000 0.03600 0.03549 0.06123 D26 2.15698 0.00070 0.00000 0.08653 0.08711 2.24409 D27 -2.07629 -0.00169 0.00000 0.04109 0.04123 -2.03505 D28 -3.05973 0.00069 0.00000 0.04746 0.04758 -3.01215 D29 1.07933 0.00148 0.00000 0.03460 0.03505 1.11439 D30 -0.99751 -0.00181 0.00000 0.02450 0.02420 -0.97331 D31 3.14155 -0.00102 0.00000 0.01164 0.01168 -3.12996 D32 1.47404 0.00405 0.00000 0.08923 0.08942 1.56346 D33 -0.13288 -0.00605 0.00000 0.04817 0.04810 -0.08478 D34 -3.03621 0.00739 0.00000 0.07114 0.07148 -2.96474 D35 -1.45950 0.00126 0.00000 0.13006 0.12949 -1.33001 D36 -3.06642 -0.00883 0.00000 0.08900 0.08817 -2.97825 D37 0.31343 0.00461 0.00000 0.11196 0.11155 0.42498 D38 0.38047 -0.00128 0.00000 -0.06328 -0.06288 0.31759 D39 2.02459 0.01044 0.00000 -0.00518 -0.00471 2.01988 D40 -1.34450 -0.00235 0.00000 -0.02179 -0.02136 -1.36586 Item Value Threshold Converged? Maximum Force 0.026161 0.000450 NO RMS Force 0.005578 0.000300 NO Maximum Displacement 0.213232 0.001800 NO RMS Displacement 0.049449 0.001200 NO Predicted change in Energy=-6.806819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425972 -1.282749 0.475803 2 1 0 -1.508312 -1.279997 0.303933 3 6 0 0.227621 -0.087655 0.761542 4 1 0 -0.293176 0.860576 0.653230 5 1 0 1.307579 -0.031400 0.828909 6 6 0 0.150414 -2.540903 0.646524 7 1 0 1.214623 -2.733401 0.758065 8 6 0 0.455884 -1.318065 2.914086 9 1 0 1.497049 -1.213778 3.233037 10 6 0 -0.354490 -0.193937 2.710021 11 1 0 0.033417 0.784912 2.946698 12 1 0 -1.420767 -0.258415 2.551509 13 8 0 0.112729 -2.475440 2.487375 14 17 0 -0.821485 -3.938011 0.315857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095904 0.000000 3 C 1.391790 2.155121 0.000000 4 H 2.154752 2.486084 1.087246 0.000000 5 H 2.166969 3.124713 1.083518 1.840897 0.000000 6 C 1.394388 2.111546 2.457156 3.430288 2.769458 7 H 2.208079 3.119775 2.823855 3.898861 2.704527 8 C 2.593096 3.266867 2.489872 3.227854 2.594004 9 H 3.362307 4.197169 2.997981 3.763410 2.685842 10 C 2.486434 2.880988 2.036350 2.312174 2.515448 11 H 3.254471 3.691203 2.360930 2.317840 2.602861 12 H 2.519411 2.470403 2.439328 2.475291 3.234619 13 O 2.399819 2.970569 2.948426 3.828557 3.186143 14 Cl 2.689318 2.745344 4.015533 4.839357 4.478588 6 7 8 9 10 6 C 0.000000 7 H 1.087215 0.000000 8 C 2.594317 2.688361 0.000000 9 H 3.203862 2.917962 1.093905 0.000000 10 C 3.165627 3.566669 1.400719 2.177571 0.000000 11 H 4.045433 4.308582 2.145240 2.493786 1.079181 12 H 3.362637 4.035750 2.185439 3.144972 1.079922 13 O 1.842400 2.066694 1.280373 2.015972 2.339470 14 Cl 1.733736 2.406734 3.904688 4.615949 4.468579 11 12 13 14 11 H 0.000000 12 H 1.832854 0.000000 13 O 3.293502 2.696465 0.000000 14 Cl 5.473407 4.347034 2.779813 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 0.173148 -1.103195 -0.093856 2 1 0 -0.117938 -1.425345 -1.100084 3 6 0 1.467339 -1.344665 0.357631 4 1 0 2.133728 -1.989536 -0.209969 5 1 0 1.760591 -1.141342 1.380703 6 6 0 -0.721206 -0.242901 0.542024 7 1 0 -0.625595 0.118569 1.562923 8 6 0 1.445185 1.139144 0.185396 9 1 0 1.888692 1.527434 1.106895 10 6 0 2.162036 0.278995 -0.656197 11 1 0 3.194133 0.059779 -0.429587 12 1 0 1.822207 0.004064 -1.643699 13 8 0 0.179720 1.291425 0.063890 14 17 0 -2.273682 0.008865 -0.187547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278293 1.4830314 1.2359475 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 189.4248736162 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.021441 -0.001653 0.009714 Ang= 2.70 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) = 0.335374076307E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0015 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 -0.006678747 -0.013509994 -0.032965429 2 1 -0.000692965 0.004132884 -0.003854285 3 6 -0.014365912 -0.001515014 0.027377371 4 1 0.003223251 0.001393178 -0.008439114 5 1 0.000403517 0.001969407 -0.002274666 6 6 -0.002622606 0.007914963 0.012797164 7 1 0.003626993 -0.003526305 -0.008359535 8 6 0.003731055 -0.008927338 0.005967577 9 1 -0.000487739 0.000809180 0.005243237 10 6 0.018905347 0.011566944 -0.020841887 11 1 -0.005534503 0.002700837 0.011994469 12 1 -0.001079002 -0.000807741 0.004707516 13 8 -0.001241088 -0.004467668 0.006967645 14 17 0.002812399 0.002266666 0.001679938 ------------------------------------------------------------------- Cartesian Forces: Max 0.032965429 RMS 0.009881293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014332517 RMS 0.003505919 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07103 -0.00053 0.00110 0.00760 0.01128 Eigenvalues --- 0.01360 0.01572 0.01882 0.02120 0.02254 Eigenvalues --- 0.02405 0.02816 0.03218 0.03897 0.04253 Eigenvalues --- 0.04943 0.05008 0.05457 0.06145 0.07862 Eigenvalues --- 0.09099 0.09456 0.13253 0.19322 0.23391 Eigenvalues --- 0.24592 0.26916 0.27350 0.27579 0.27751 Eigenvalues --- 0.28325 0.29794 0.42518 0.47378 0.62468 Eigenvalues --- 0.66530 Eigenvectors required to have negative eigenvalues: R8 D36 D39 R9 D33 1 -0.45735 -0.29422 0.23784 -0.19867 -0.18497 D1 D23 D21 D13 R4 1 -0.18079 -0.18064 -0.17988 -0.17977 0.17294 RFO step: Lambda0=6.832809376D-03 Lambda=-1.79384081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.03767531 RMS(Int)= 0.00165400 Iteration 2 RMS(Cart)= 0.00159204 RMS(Int)= 0.00082460 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00082460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07096 0.00130 0.00000 -0.00371 -0.00371 2.06725 R2 2.63010 0.00264 0.00000 -0.01694 -0.01691 2.61319 R3 2.63501 -0.00368 0.00000 0.02035 0.02035 2.65536 R4 4.90024 0.01433 0.00000 0.09700 0.09683 4.99707 R5 4.69868 0.00572 0.00000 0.08881 0.08955 4.78823 R6 2.05460 -0.00006 0.00000 -0.00212 -0.00238 2.05222 R7 2.04755 0.00036 0.00000 0.00222 0.00222 2.04977 R8 3.84814 -0.00723 0.00000 0.06621 0.06648 3.91462 R9 4.46151 0.00046 0.00000 0.12180 0.12153 4.58304 R10 4.38008 0.00182 0.00000 0.14386 0.14341 4.52350 R11 2.05454 0.00332 0.00000 0.01211 0.01211 2.06665 R12 3.27629 -0.00372 0.00000 0.00039 0.00039 3.27668 R13 2.06718 0.00114 0.00000 -0.00062 -0.00062 2.06656 R14 2.64697 0.00714 0.00000 -0.02158 -0.02168 2.62530 R15 2.41955 0.00205 0.00000 0.03087 0.03087 2.45043 R16 2.03936 0.00100 0.00000 0.00014 0.00026 2.03962 R17 2.04076 0.00042 0.00000 0.00177 0.00177 2.04252 A1 2.08729 -0.00086 0.00000 0.00506 0.00485 2.09214 A2 2.01497 0.00368 0.00000 0.03298 0.03355 2.04852 A3 2.07530 0.00077 0.00000 0.02540 0.02590 2.10120 A4 1.73981 0.00243 0.00000 0.03965 0.03995 1.77976 A5 2.15979 -0.00325 0.00000 -0.04639 -0.04755 2.11224 A6 1.22276 -0.00146 0.00000 -0.00087 -0.00123 1.22153 A7 1.29949 -0.00239 0.00000 -0.07281 -0.07360 1.22589 A8 1.84753 -0.00140 0.00000 -0.08640 -0.08714 1.76039 A9 2.09843 0.00201 0.00000 0.01256 0.01279 2.11121 A10 2.12399 -0.00161 0.00000 0.00498 0.00461 2.12860 A11 2.05866 0.00475 0.00000 0.00481 0.00521 2.06388 A12 2.02455 -0.00181 0.00000 -0.01993 -0.01992 2.00464 A13 1.57471 0.00217 0.00000 0.01898 0.01855 1.59326 A14 1.80096 -0.00182 0.00000 -0.02967 -0.02950 1.77146 A15 1.57605 -0.00099 0.00000 -0.01871 -0.01872 1.55733 A16 2.18576 0.00145 0.00000 -0.01102 -0.01411 2.17165 A17 2.06239 0.00107 0.00000 -0.00154 -0.00467 2.05772 A18 2.01043 -0.00302 0.00000 -0.01810 -0.02144 1.98898 A19 2.20999 0.00329 0.00000 0.06719 0.06715 2.27714 A20 1.16776 0.00763 0.00000 -0.03532 -0.03482 1.13295 A21 2.11369 -0.00334 0.00000 0.00487 0.00339 2.11708 A22 2.02466 -0.00162 0.00000 -0.00535 -0.00383 2.02083 A23 2.11979 0.00593 0.00000 0.00508 0.00481 2.12460 A24 2.22004 0.00333 0.00000 0.01781 0.01777 2.23782 A25 1.38328 -0.00028 0.00000 -0.01291 -0.01263 1.37065 A26 1.58670 0.00501 0.00000 0.01594 0.01551 1.60221 A27 1.71622 -0.00061 0.00000 -0.02899 -0.02876 1.68747 A28 2.08062 0.00344 0.00000 0.01993 0.01928 2.09990 A29 2.14683 -0.00336 0.00000 -0.00738 -0.00714 2.13969 A30 2.02779 -0.00206 0.00000 -0.01767 -0.01757 2.01022 A31 1.33045 -0.00218 0.00000 -0.01837 -0.01861 1.31183 D1 -0.17723 -0.00436 0.00000 0.01542 0.01545 -0.16178 D2 -3.02150 0.00155 0.00000 0.02831 0.02877 -2.99273 D3 1.34963 0.00020 0.00000 0.04677 0.04722 1.39685 D4 -3.08916 -0.00253 0.00000 0.05563 0.05458 -3.03458 D5 0.34975 0.00339 0.00000 0.06852 0.06790 0.41766 D6 -1.56230 0.00204 0.00000 0.08698 0.08635 -1.47595 D7 -2.14355 -0.00471 0.00000 -0.01287 -0.01334 -2.15688 D8 1.29537 0.00120 0.00000 0.00002 -0.00001 1.29536 D9 -0.61669 -0.00015 0.00000 0.01848 0.01844 -0.59825 D10 3.06447 -0.00388 0.00000 -0.08737 -0.08640 2.97806 D11 0.17145 -0.00094 0.00000 0.06739 0.06784 0.23928 D12 -0.29814 -0.00615 0.00000 -0.12890 -0.12770 -0.42585 D13 3.09202 -0.00321 0.00000 0.02587 0.02654 3.11856 D14 -1.21088 -0.00428 0.00000 -0.09073 -0.09077 -1.30165 D15 2.17929 -0.00134 0.00000 0.06403 0.06347 2.24276 D16 -1.31286 -0.00009 0.00000 -0.07642 -0.07750 -1.39037 D17 2.07730 0.00285 0.00000 0.07834 0.07674 2.15404 D18 -3.01696 0.00165 0.00000 -0.02102 -0.02186 -3.03883 D19 1.41480 -0.00051 0.00000 0.02416 0.02469 1.43949 D20 -1.03491 -0.00011 0.00000 -0.01951 -0.02064 -1.05555 D21 -2.88633 -0.00227 0.00000 0.02567 0.02591 -2.86042 D22 1.33154 -0.00134 0.00000 -0.02129 -0.02158 1.30996 D23 -0.51988 -0.00350 0.00000 0.02389 0.02497 -0.49491 D24 -1.94281 0.00368 0.00000 0.03352 0.03325 -1.90956 D25 0.06123 0.00135 0.00000 0.00406 0.00364 0.06487 D26 2.24409 -0.00090 0.00000 0.01154 0.01276 2.25685 D27 -2.03505 -0.00323 0.00000 -0.01792 -0.01685 -2.05190 D28 -3.01215 -0.00072 0.00000 -0.00135 -0.00127 -3.01341 D29 1.11439 0.00183 0.00000 0.00656 0.00660 1.12099 D30 -0.97331 -0.00225 0.00000 -0.02059 -0.02078 -0.99409 D31 -3.12996 0.00031 0.00000 -0.01268 -0.01291 3.14032 D32 1.56346 0.00388 0.00000 0.10157 0.10163 1.66509 D33 -0.08478 -0.00331 0.00000 0.05039 0.05002 -0.03476 D34 -2.96474 0.00601 0.00000 0.07634 0.07643 -2.88830 D35 -1.33001 -0.00062 0.00000 0.07985 0.07974 -1.25027 D36 -2.97825 -0.00781 0.00000 0.02867 0.02814 -2.95011 D37 0.42498 0.00152 0.00000 0.05462 0.05455 0.47953 D38 0.31759 -0.00200 0.00000 -0.02411 -0.02341 0.29418 D39 2.01988 0.00711 0.00000 0.02106 0.02208 2.04196 D40 -1.36586 -0.00186 0.00000 -0.00211 -0.00142 -1.36727 Item Value Threshold Converged? Maximum Force 0.014333 0.000450 NO RMS Force 0.003506 0.000300 NO Maximum Displacement 0.135452 0.001800 NO RMS Displacement 0.037850 0.001200 NO Predicted change in Energy=-5.651867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457047 -1.277069 0.440864 2 1 0 -1.533616 -1.266408 0.246989 3 6 0 0.202889 -0.096101 0.727301 4 1 0 -0.295063 0.862826 0.618352 5 1 0 1.284440 -0.043616 0.790938 6 6 0 0.140112 -2.521997 0.701671 7 1 0 1.219044 -2.689047 0.765023 8 6 0 0.454839 -1.328928 2.922455 9 1 0 1.476926 -1.257352 3.304715 10 6 0 -0.324132 -0.195134 2.728220 11 1 0 0.060321 0.780387 2.984119 12 1 0 -1.392976 -0.242353 2.574618 13 8 0 0.113265 -2.482229 2.438015 14 17 0 -0.773887 -3.951241 0.343307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093939 0.000000 3 C 1.382839 2.148434 0.000000 4 H 2.153344 2.491097 1.085986 0.000000 5 H 2.162576 3.119702 1.084692 1.829277 0.000000 6 C 1.405157 2.141169 2.426844 3.413700 2.731269 7 H 2.215410 3.141560 2.785204 3.863914 2.646366 8 C 2.644337 3.334064 2.530226 3.267266 2.623667 9 H 3.455761 4.291053 3.100764 3.853783 2.798085 10 C 2.533821 2.960910 2.071530 2.360437 2.522603 11 H 3.311939 3.771192 2.425240 2.393731 2.643387 12 H 2.549413 2.546827 2.445558 2.500762 3.223285 13 O 2.401307 2.998505 2.937376 3.829790 3.167230 14 Cl 2.694644 2.791915 3.995453 4.845633 4.439214 6 7 8 9 10 6 C 0.000000 7 H 1.093624 0.000000 8 C 2.540541 2.662414 0.000000 9 H 3.187827 2.926823 1.093576 0.000000 10 C 3.120371 3.529184 1.389249 2.168978 0.000000 11 H 4.015181 4.278318 2.146778 2.502385 1.079319 12 H 3.324916 4.010436 2.171648 3.130431 1.080856 13 O 1.737007 2.016041 1.296711 2.027576 2.346559 14 Cl 1.733942 2.396404 3.877925 4.592726 4.471960 11 12 13 14 11 H 0.000000 12 H 1.823667 0.000000 13 O 3.308428 2.702677 0.000000 14 Cl 5.482527 4.372398 2.707921 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 0.169643 -1.145858 -0.111681 2 1 0 -0.111321 -1.503314 -1.106662 3 6 0 1.451690 -1.359802 0.360365 4 1 0 2.143235 -2.004933 -0.173431 5 1 0 1.729239 -1.143749 1.386448 6 6 0 -0.683052 -0.214558 0.504808 7 1 0 -0.597189 0.107408 1.546431 8 6 0 1.425611 1.163473 0.174770 9 1 0 1.853710 1.633001 1.064816 10 6 0 2.177790 0.311751 -0.624483 11 1 0 3.215450 0.123774 -0.394578 12 1 0 1.866242 0.018248 -1.616977 13 8 0 0.137200 1.249360 0.056116 14 17 0 -2.261591 0.014390 -0.175156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5280782 1.5028406 1.2414296 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 189.6488039634 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001211 0.000964 -0.002192 Ang= 0.31 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) = 0.275648971286E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0012 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 -0.004605083 0.005006943 -0.022453793 2 1 0.000146974 0.001268570 -0.003548958 3 6 -0.010366625 -0.003166230 0.008396866 4 1 0.001686092 0.001002175 -0.005670211 5 1 -0.000069919 0.001327624 -0.000138454 6 6 0.003875692 -0.000204156 0.023573133 7 1 0.003946505 -0.002537712 -0.011111606 8 6 0.003754846 0.009646436 0.003147201 9 1 -0.000932409 -0.001481184 0.003238347 10 6 0.012566591 0.003267662 -0.005090379 11 1 -0.003891558 0.001256689 0.009549012 12 1 -0.000375815 -0.000305429 0.001307757 13 8 -0.004924594 -0.014372533 -0.001920693 14 17 -0.000810695 -0.000708853 0.000721779 ------------------------------------------------------------------- Cartesian Forces: Max 0.023573133 RMS 0.007200954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014797773 RMS 0.002806004 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09041 -0.00038 0.00283 0.00831 0.01126 Eigenvalues --- 0.01453 0.01577 0.01908 0.02124 0.02281 Eigenvalues --- 0.02396 0.02982 0.03197 0.04026 0.04274 Eigenvalues --- 0.04925 0.05064 0.05428 0.06121 0.07795 Eigenvalues --- 0.09161 0.09423 0.13247 0.19602 0.23308 Eigenvalues --- 0.24567 0.26921 0.27344 0.27572 0.27746 Eigenvalues --- 0.28332 0.29799 0.42512 0.47204 0.62457 Eigenvalues --- 0.66519 Eigenvectors required to have negative eigenvalues: R8 D36 R9 D39 D33 1 0.43475 0.27483 0.24509 -0.20373 0.19205 D4 D23 D1 D13 D11 1 0.18527 0.17371 0.17060 0.16924 0.16907 RFO step: Lambda0=7.625782055D-06 Lambda=-1.65571984D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04831911 RMS(Int)= 0.00217187 Iteration 2 RMS(Cart)= 0.00189701 RMS(Int)= 0.00089536 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00089534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 0.00050 0.00000 -0.00443 -0.00443 2.06282 R2 2.61319 -0.00108 0.00000 -0.00132 -0.00088 2.61231 R3 2.65536 0.00848 0.00000 0.02039 0.02039 2.67575 R4 4.99707 0.00371 0.00000 0.05045 0.05010 5.04718 R5 4.78823 0.00171 0.00000 0.05229 0.05237 4.84060 R6 2.05222 0.00006 0.00000 -0.00260 -0.00259 2.04962 R7 2.04977 -0.00001 0.00000 0.00089 0.00089 2.05067 R8 3.91462 -0.00172 0.00000 -0.06031 -0.06021 3.85442 R9 4.58304 0.00218 0.00000 0.06485 0.06511 4.64815 R10 4.52350 0.00360 0.00000 0.18615 0.18520 4.70870 R11 2.06665 0.00364 0.00000 0.00897 0.00897 2.07562 R12 3.27668 0.00086 0.00000 0.01108 0.01108 3.28775 R13 2.06656 0.00016 0.00000 -0.00359 -0.00359 2.06297 R14 2.62530 0.00186 0.00000 -0.00394 -0.00319 2.62211 R15 2.45043 0.01480 0.00000 0.03041 0.03041 2.48084 R16 2.03962 -0.00040 0.00000 0.00095 0.00150 2.04111 R17 2.04252 0.00020 0.00000 0.00385 0.00385 2.04638 A1 2.09214 -0.00003 0.00000 -0.00017 -0.00001 2.09213 A2 2.04852 0.00311 0.00000 0.02495 0.02530 2.07382 A3 2.10120 0.00059 0.00000 0.02006 0.02005 2.12125 A4 1.77976 0.00167 0.00000 0.05146 0.05156 1.83132 A5 2.11224 -0.00377 0.00000 -0.03546 -0.03693 2.07531 A6 1.22153 0.00028 0.00000 -0.00449 -0.00549 1.21604 A7 1.22589 -0.00481 0.00000 -0.06149 -0.06114 1.16475 A8 1.76039 -0.00439 0.00000 -0.06192 -0.06274 1.69765 A9 2.11121 0.00161 0.00000 0.00114 -0.00035 2.11086 A10 2.12860 -0.00077 0.00000 -0.00281 -0.00306 2.12554 A11 2.06388 0.00127 0.00000 0.04166 0.04070 2.10458 A12 2.00464 -0.00126 0.00000 -0.01165 -0.01123 1.99340 A13 1.59326 0.00169 0.00000 0.04480 0.04524 1.63850 A14 1.77146 -0.00192 0.00000 -0.04917 -0.05010 1.72136 A15 1.55733 -0.00089 0.00000 -0.06078 -0.06007 1.49726 A16 2.17165 -0.00079 0.00000 -0.02782 -0.03067 2.14099 A17 2.05772 -0.00026 0.00000 -0.01349 -0.01639 2.04133 A18 1.98898 -0.00033 0.00000 -0.00507 -0.00836 1.98063 A19 2.27714 0.00185 0.00000 0.04954 0.04882 2.32596 A20 1.13295 0.00315 0.00000 -0.02157 -0.02089 1.11206 A21 2.11708 -0.00154 0.00000 0.00244 0.00139 2.11847 A22 2.02083 -0.00088 0.00000 0.00391 0.00432 2.02515 A23 2.12460 0.00292 0.00000 -0.00105 -0.00078 2.12382 A24 2.23782 0.00164 0.00000 0.06380 0.06368 2.30150 A25 1.37065 -0.00039 0.00000 -0.00496 -0.00416 1.36649 A26 1.60221 0.00189 0.00000 0.03919 0.03821 1.64042 A27 1.68747 -0.00097 0.00000 -0.03945 -0.04005 1.64741 A28 2.09990 0.00284 0.00000 0.00426 0.00174 2.10164 A29 2.13969 -0.00207 0.00000 -0.01365 -0.01299 2.12670 A30 2.01022 -0.00163 0.00000 -0.00918 -0.01000 2.00022 A31 1.31183 -0.00080 0.00000 -0.07067 -0.07009 1.24174 D1 -0.16178 -0.00161 0.00000 -0.03626 -0.03653 -0.19831 D2 -2.99273 0.00024 0.00000 0.01781 0.01802 -2.97471 D3 1.39685 0.00104 0.00000 0.07083 0.07177 1.46863 D4 -3.03458 0.00092 0.00000 0.00630 0.00518 -3.02940 D5 0.41766 0.00277 0.00000 0.06037 0.05973 0.47738 D6 -1.47595 0.00357 0.00000 0.11340 0.11348 -1.36246 D7 -2.15688 -0.00243 0.00000 -0.05749 -0.05728 -2.21416 D8 1.29536 -0.00058 0.00000 -0.00342 -0.00273 1.29262 D9 -0.59825 0.00022 0.00000 0.04960 0.05102 -0.54723 D10 2.97806 -0.00383 0.00000 -0.10386 -0.10304 2.87502 D11 0.23928 0.00032 0.00000 0.03500 0.03513 0.27441 D12 -0.42585 -0.00673 0.00000 -0.14885 -0.14794 -0.57379 D13 3.11856 -0.00258 0.00000 -0.00998 -0.00977 3.10879 D14 -1.30165 -0.00559 0.00000 -0.10984 -0.10964 -1.41129 D15 2.24276 -0.00144 0.00000 0.02903 0.02853 2.27129 D16 -1.39037 -0.00335 0.00000 -0.07115 -0.07169 -1.46205 D17 2.15404 0.00080 0.00000 0.06772 0.06648 2.22052 D18 -3.03883 -0.00043 0.00000 -0.08058 -0.08077 -3.11959 D19 1.43949 -0.00113 0.00000 -0.05555 -0.05556 1.38393 D20 -1.05555 -0.00041 0.00000 -0.08576 -0.08630 -1.14185 D21 -2.86042 -0.00112 0.00000 -0.06073 -0.06109 -2.92151 D22 1.30996 -0.00161 0.00000 -0.07637 -0.07668 1.23328 D23 -0.49491 -0.00231 0.00000 -0.05134 -0.05148 -0.54639 D24 -1.90956 0.00249 0.00000 -0.02823 -0.02836 -1.93793 D25 0.06487 0.00029 0.00000 -0.03640 -0.03651 0.02836 D26 2.25685 0.00014 0.00000 -0.05082 -0.04921 2.20764 D27 -2.05190 -0.00205 0.00000 -0.05898 -0.05736 -2.10926 D28 -3.01341 -0.00050 0.00000 -0.06078 -0.06042 -3.07384 D29 1.12099 0.00141 0.00000 -0.04874 -0.04802 1.07297 D30 -0.99409 -0.00163 0.00000 -0.06820 -0.06881 -1.06290 D31 3.14032 0.00028 0.00000 -0.05616 -0.05640 3.08391 D32 1.66509 0.00299 0.00000 0.08536 0.08660 1.75168 D33 -0.03476 -0.00107 0.00000 -0.01781 -0.01821 -0.05297 D34 -2.88830 0.00279 0.00000 0.06198 0.06165 -2.82665 D35 -1.25027 0.00039 0.00000 0.05625 0.05759 -1.19268 D36 -2.95011 -0.00367 0.00000 -0.04692 -0.04722 -2.99733 D37 0.47953 0.00019 0.00000 0.03287 0.03265 0.51217 D38 0.29418 -0.00186 0.00000 0.03641 0.03681 0.33099 D39 2.04196 0.00287 0.00000 0.09130 0.09155 2.13351 D40 -1.36727 -0.00085 0.00000 0.01625 0.01651 -1.35077 Item Value Threshold Converged? Maximum Force 0.014798 0.000450 NO RMS Force 0.002806 0.000300 NO Maximum Displacement 0.147492 0.001800 NO RMS Displacement 0.047797 0.001200 NO Predicted change in Energy=-7.660769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477498 -1.283910 0.415602 2 1 0 -1.547452 -1.286943 0.199330 3 6 0 0.159039 -0.096397 0.724784 4 1 0 -0.338006 0.856783 0.580618 5 1 0 1.239805 -0.028630 0.795049 6 6 0 0.155232 -2.506299 0.747749 7 1 0 1.246465 -2.630931 0.737818 8 6 0 0.441256 -1.349110 2.922608 9 1 0 1.444682 -1.335401 3.352377 10 6 0 -0.272580 -0.177217 2.716624 11 1 0 0.136376 0.773611 3.025365 12 1 0 -1.345352 -0.180014 2.568922 13 8 0 0.046057 -2.494955 2.418313 14 17 0 -0.712910 -3.968849 0.381429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091596 0.000000 3 C 1.382375 2.146069 0.000000 4 H 2.151571 2.490723 1.084615 0.000000 5 H 2.160749 3.115611 1.085166 1.821929 0.000000 6 C 1.415946 2.164884 2.410014 3.403165 2.705065 7 H 2.211411 3.146783 2.757994 3.833981 2.602939 8 C 2.670850 3.372694 2.545461 3.310307 2.628280 9 H 3.510282 4.347058 3.176831 3.958067 2.879158 10 C 2.561535 3.032088 2.039670 2.374017 2.449865 11 H 3.379511 3.881704 2.459695 2.491735 2.614471 12 H 2.570709 2.623185 2.381393 2.458262 3.138882 13 O 2.398247 2.987046 2.938348 3.841715 3.184772 14 Cl 2.695456 2.814647 3.984228 4.844271 4.416956 6 7 8 9 10 6 C 0.000000 7 H 1.098372 0.000000 8 C 2.480102 2.657957 0.000000 9 H 3.133332 2.924655 1.091675 0.000000 10 C 3.079629 3.499127 1.387561 2.166694 0.000000 11 H 3.993206 4.249244 2.146964 2.503304 1.080111 12 H 3.313612 4.009670 2.164220 3.119778 1.082896 13 O 1.674166 2.069670 1.312805 2.042839 2.358480 14 Cl 1.739803 2.399206 3.827888 4.518494 4.474763 11 12 13 14 11 H 0.000000 12 H 1.820236 0.000000 13 O 3.325686 2.705116 0.000000 14 Cl 5.495690 4.420450 2.626270 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 0.173163 -1.175368 -0.128726 2 1 0 -0.109508 -1.549771 -1.114374 3 6 0 1.465285 -1.351278 0.330008 4 1 0 2.155491 -2.009841 -0.186033 5 1 0 1.742456 -1.131703 1.355946 6 6 0 -0.647854 -0.204108 0.493761 7 1 0 -0.573702 0.037917 1.562567 8 6 0 1.379745 1.188001 0.174731 9 1 0 1.754480 1.730564 1.044761 10 6 0 2.197922 0.335335 -0.552506 11 1 0 3.242108 0.229721 -0.297241 12 1 0 1.945208 0.019704 -1.557083 13 8 0 0.079935 1.217977 -0.007067 14 17 0 -2.247387 0.010242 -0.156212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5815387 1.5244448 1.2481588 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 189.9538427762 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000662 0.001252 -0.005607 Ang= 0.66 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) = 0.212759196866E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0010 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 -0.001700543 0.010131958 -0.013093527 2 1 0.000636350 -0.000713133 -0.003601104 3 6 -0.006704082 -0.003314070 -0.000215691 4 1 0.000716043 0.001510142 -0.003993753 5 1 0.000467021 0.001425378 -0.000568930 6 6 0.001447966 -0.003684962 0.021194338 7 1 0.001262748 -0.002323539 -0.007352739 8 6 0.002044143 0.011876814 0.003758674 9 1 -0.000721808 -0.002747049 0.001594580 10 6 0.007647969 -0.002969340 0.001945039 11 1 -0.002680522 0.000878478 0.006387926 12 1 -0.000619395 0.000271014 0.000852323 13 8 -0.000111266 -0.006883849 -0.004689839 14 17 -0.001684624 -0.003457843 -0.002217299 ------------------------------------------------------------------- Cartesian Forces: Max 0.021194338 RMS 0.005508026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011357614 RMS 0.002059783 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08880 0.00011 0.00573 0.00924 0.01138 Eigenvalues --- 0.01572 0.01629 0.01961 0.02119 0.02299 Eigenvalues --- 0.02413 0.03020 0.03160 0.04035 0.04232 Eigenvalues --- 0.04915 0.05113 0.05707 0.06078 0.07721 Eigenvalues --- 0.09125 0.09519 0.13324 0.19522 0.23140 Eigenvalues --- 0.24504 0.26916 0.27338 0.27561 0.27738 Eigenvalues --- 0.28329 0.29775 0.42508 0.46934 0.62466 Eigenvalues --- 0.66731 Eigenvectors required to have negative eigenvalues: R8 R9 D36 R10 D4 1 -0.41200 -0.26394 -0.25607 -0.20641 -0.18621 D33 D11 D39 A20 R3 1 -0.18490 -0.17677 0.17237 0.16703 -0.16621 RFO step: Lambda0=1.181251294D-03 Lambda=-7.74111835D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.05221001 RMS(Int)= 0.00289382 Iteration 2 RMS(Cart)= 0.00271569 RMS(Int)= 0.00132948 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00132945 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06282 0.00009 0.00000 -0.00135 -0.00135 2.06147 R2 2.61231 -0.00059 0.00000 0.01352 0.01374 2.62605 R3 2.67575 0.01136 0.00000 0.01434 0.01434 2.69009 R4 5.04718 0.00101 0.00000 0.06480 0.06361 5.11079 R5 4.84060 0.00138 0.00000 -0.01166 -0.01096 4.82964 R6 2.04962 0.00077 0.00000 0.00296 0.00327 2.05290 R7 2.05067 0.00052 0.00000 0.00387 0.00387 2.05454 R8 3.85442 0.00106 0.00000 -0.15121 -0.15044 3.70398 R9 4.64815 0.00256 0.00000 0.00456 0.00289 4.65104 R10 4.70870 0.00392 0.00000 0.11516 0.11564 4.82433 R11 2.07562 0.00158 0.00000 0.00133 0.00133 2.07695 R12 3.28775 0.00421 0.00000 0.03297 0.03297 3.32072 R13 2.06297 -0.00007 0.00000 -0.00317 -0.00317 2.05979 R14 2.62211 -0.00196 0.00000 0.01595 0.01689 2.63900 R15 2.48084 0.00784 0.00000 0.02019 0.02019 2.50103 R16 2.04111 -0.00110 0.00000 -0.00013 0.00065 2.04177 R17 2.04638 0.00050 0.00000 0.00868 0.00868 2.05506 A1 2.09213 0.00037 0.00000 0.00076 0.00247 2.09460 A2 2.07382 -0.00073 0.00000 -0.00668 -0.00552 2.06830 A3 2.12125 0.00119 0.00000 0.08707 0.08543 2.20668 A4 1.83132 0.00137 0.00000 0.06719 0.06626 1.89758 A5 2.07531 -0.00005 0.00000 -0.00588 -0.00964 2.06567 A6 1.21604 -0.00039 0.00000 -0.05467 -0.05327 1.16276 A7 1.16475 -0.00155 0.00000 -0.04232 -0.04002 1.12473 A8 1.69765 -0.00218 0.00000 -0.04646 -0.04530 1.65235 A9 2.11086 0.00078 0.00000 -0.00788 -0.01148 2.09939 A10 2.12554 0.00028 0.00000 -0.00611 -0.00732 2.11822 A11 2.10458 -0.00025 0.00000 0.04285 0.04173 2.14631 A12 1.99340 -0.00119 0.00000 -0.02058 -0.02137 1.97203 A13 1.63850 0.00105 0.00000 0.07868 0.07779 1.71629 A14 1.72136 -0.00108 0.00000 -0.03151 -0.03134 1.69002 A15 1.49726 -0.00047 0.00000 -0.00620 -0.00592 1.49134 A16 2.14099 -0.00041 0.00000 -0.00566 -0.00832 2.13267 A17 2.04133 -0.00113 0.00000 -0.04727 -0.05004 1.99128 A18 1.98063 -0.00045 0.00000 -0.00909 -0.01247 1.96816 A19 2.32596 0.00100 0.00000 0.01888 0.01802 2.34398 A20 1.11206 -0.00103 0.00000 0.03926 0.03954 1.15159 A21 2.11847 0.00092 0.00000 0.02396 0.02289 2.14136 A22 2.02515 -0.00074 0.00000 -0.01904 -0.01975 2.00540 A23 2.12382 -0.00014 0.00000 0.00157 0.00258 2.12641 A24 2.30150 0.00095 0.00000 0.08364 0.08261 2.38411 A25 1.36649 -0.00029 0.00000 -0.01072 -0.00940 1.35709 A26 1.64042 0.00002 0.00000 0.01669 0.01648 1.65691 A27 1.64741 -0.00072 0.00000 0.00874 0.00851 1.65592 A28 2.10164 0.00041 0.00000 0.00182 -0.00329 2.09835 A29 2.12670 0.00051 0.00000 -0.01043 -0.01111 2.11559 A30 2.00022 -0.00113 0.00000 -0.02947 -0.03036 1.96986 A31 1.24174 -0.00011 0.00000 -0.04871 -0.05078 1.19096 D1 -0.19831 -0.00003 0.00000 -0.06316 -0.06283 -0.26113 D2 -2.97471 0.00063 0.00000 0.05510 0.05481 -2.91990 D3 1.46863 0.00127 0.00000 0.03413 0.03521 1.50383 D4 -3.02940 0.00159 0.00000 -0.01948 -0.01928 -3.04868 D5 0.47738 0.00225 0.00000 0.09879 0.09835 0.57574 D6 -1.36246 0.00289 0.00000 0.07782 0.07875 -1.28371 D7 -2.21416 -0.00118 0.00000 -0.13904 -0.13847 -2.35263 D8 1.29262 -0.00053 0.00000 -0.02077 -0.02083 1.27179 D9 -0.54723 0.00012 0.00000 -0.04174 -0.04043 -0.58766 D10 2.87502 -0.00317 0.00000 -0.17099 -0.17064 2.70438 D11 0.27441 0.00109 0.00000 -0.03887 -0.03941 0.23501 D12 -0.57379 -0.00457 0.00000 -0.21287 -0.21207 -0.78585 D13 3.10879 -0.00031 0.00000 -0.08076 -0.08083 3.02796 D14 -1.41129 -0.00225 0.00000 -0.08557 -0.08530 -1.49659 D15 2.27129 0.00201 0.00000 0.04655 0.04593 2.31722 D16 -1.46205 -0.00319 0.00000 -0.12288 -0.12254 -1.58459 D17 2.22052 0.00107 0.00000 0.00924 0.00870 2.22922 D18 -3.11959 -0.00158 0.00000 0.01484 0.01487 -3.10472 D19 1.38393 0.00065 0.00000 0.01372 0.01296 1.39689 D20 -1.14185 -0.00150 0.00000 -0.02415 -0.02576 -1.16760 D21 -2.92151 0.00072 0.00000 -0.02527 -0.02767 -2.94918 D22 1.23328 0.00034 0.00000 0.06365 0.06498 1.29825 D23 -0.54639 0.00257 0.00000 0.06253 0.06307 -0.48332 D24 -1.93793 0.00155 0.00000 0.11691 0.11839 -1.81954 D25 0.02836 -0.00010 0.00000 0.08011 0.07960 0.10796 D26 2.20764 0.00277 0.00000 0.12104 0.12274 2.33038 D27 -2.10926 0.00113 0.00000 0.08425 0.08395 -2.02531 D28 -3.07384 0.00105 0.00000 0.03999 0.04153 -3.03231 D29 1.07297 0.00063 0.00000 0.04713 0.04918 1.12216 D30 -1.06290 -0.00011 0.00000 0.03005 0.02944 -1.03346 D31 3.08391 -0.00053 0.00000 0.03720 0.03709 3.12101 D32 1.75168 0.00168 0.00000 0.00216 0.00286 1.75454 D33 -0.05297 0.00001 0.00000 -0.10807 -0.10790 -0.16087 D34 -2.82665 0.00092 0.00000 0.02155 0.02149 -2.80516 D35 -1.19268 0.00146 0.00000 -0.03598 -0.03492 -1.22760 D36 -2.99733 -0.00021 0.00000 -0.14620 -0.14568 3.14018 D37 0.51217 0.00070 0.00000 -0.01659 -0.01629 0.49588 D38 0.33099 -0.00124 0.00000 -0.06333 -0.06518 0.26581 D39 2.13351 0.00028 0.00000 0.05092 0.05063 2.18415 D40 -1.35077 -0.00027 0.00000 -0.06654 -0.06538 -1.41615 Item Value Threshold Converged? Maximum Force 0.011358 0.000450 NO RMS Force 0.002060 0.000300 NO Maximum Displacement 0.202202 0.001800 NO RMS Displacement 0.052821 0.001200 NO Predicted change in Energy=-4.451130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464689 -1.280212 0.385619 2 1 0 -1.515382 -1.287353 0.092329 3 6 0 0.142222 -0.089921 0.767700 4 1 0 -0.334017 0.862108 0.550941 5 1 0 1.222078 -0.011688 0.866838 6 6 0 0.136017 -2.505705 0.790307 7 1 0 1.218094 -2.681457 0.711654 8 6 0 0.497904 -1.329259 2.912554 9 1 0 1.496904 -1.297541 3.347390 10 6 0 -0.261849 -0.180116 2.683538 11 1 0 0.064853 0.774105 3.070981 12 1 0 -1.339512 -0.234679 2.548273 13 8 0 0.126977 -2.514178 2.454295 14 17 0 -0.814487 -3.932367 0.404169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090883 0.000000 3 C 1.389647 2.153514 0.000000 4 H 2.152659 2.495222 1.086345 0.000000 5 H 2.164696 3.117832 1.087215 1.812385 0.000000 6 C 1.423536 2.167642 2.415898 3.408869 2.721307 7 H 2.213943 3.130332 2.806546 3.871915 2.674279 8 C 2.704513 3.465364 2.502572 3.327371 2.538774 9 H 3.552497 4.435018 3.154094 3.979508 2.807505 10 C 2.555736 3.084101 1.960063 2.374744 2.351767 11 H 3.422251 3.952103 2.461225 2.552928 2.610533 12 H 2.556467 2.677818 2.320977 2.490642 3.072246 13 O 2.480355 3.127510 2.953279 3.903149 3.159387 14 Cl 2.675188 2.754015 3.976411 4.820724 4.442228 6 7 8 9 10 6 C 0.000000 7 H 1.099075 0.000000 8 C 2.453349 2.681618 0.000000 9 H 3.138526 2.989993 1.089995 0.000000 10 C 3.025060 3.512160 1.396496 2.186905 0.000000 11 H 3.995459 4.340195 2.153317 2.533553 1.080456 12 H 3.228806 3.987636 2.169541 3.132655 1.087489 13 O 1.664034 2.062842 1.323489 2.038265 2.377306 14 Cl 1.757249 2.406389 3.845847 4.576831 4.424966 11 12 13 14 11 H 0.000000 12 H 1.806408 0.000000 13 O 3.346187 2.712110 0.000000 14 Cl 5.480512 4.306476 2.664701 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 0.143717 -1.207527 -0.045638 2 1 0 -0.205588 -1.681293 -0.964092 3 6 0 1.476780 -1.319338 0.330609 4 1 0 2.117544 -2.061718 -0.136767 5 1 0 1.809009 -1.038529 1.327006 6 6 0 -0.628451 -0.147571 0.508170 7 1 0 -0.596064 0.103647 1.577659 8 6 0 1.406446 1.175891 0.152416 9 1 0 1.828851 1.747251 0.978982 10 6 0 2.156484 0.267553 -0.597629 11 1 0 3.228180 0.212403 -0.471884 12 1 0 1.829555 -0.054849 -1.583431 13 8 0 0.092774 1.271357 0.022902 14 17 0 -2.240208 -0.000695 -0.176368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5021078 1.5335368 1.2513089 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 189.7801678579 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.015572 -0.003708 0.002875 Ang= 1.86 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) = 0.185698970852E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0008 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 0.000790245 0.000385278 0.001400192 2 1 0.001357863 0.000398586 -0.003332315 3 6 -0.002761086 -0.000248070 0.001564156 4 1 -0.000149777 0.001158627 -0.002260638 5 1 0.001348457 0.001365211 -0.002934411 6 6 -0.002776796 -0.003201208 0.005078988 7 1 0.000166484 -0.002326044 -0.004228273 8 6 -0.006376247 -0.002102238 0.004571165 9 1 -0.000741023 -0.000849707 0.001562736 10 6 0.005823170 -0.005942199 -0.000500942 11 1 -0.000260974 0.001101652 0.002444335 12 1 -0.000496108 -0.000450245 0.002300106 13 8 0.002573821 0.012106407 -0.007451104 14 17 0.001501971 -0.001396051 0.001786003 ------------------------------------------------------------------- Cartesian Forces: Max 0.012106407 RMS 0.003380847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009030430 RMS 0.002383338 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08639 0.00023 0.00260 0.00826 0.01126 Eigenvalues --- 0.01580 0.01604 0.01912 0.02098 0.02375 Eigenvalues --- 0.02719 0.03057 0.03208 0.04101 0.04285 Eigenvalues --- 0.04853 0.05116 0.05634 0.06036 0.07585 Eigenvalues --- 0.09168 0.09778 0.13416 0.19384 0.22776 Eigenvalues --- 0.24358 0.26909 0.27337 0.27552 0.27724 Eigenvalues --- 0.28322 0.29672 0.42316 0.46610 0.62283 Eigenvalues --- 0.67008 Eigenvectors required to have negative eigenvalues: R8 R9 D36 R10 D4 1 0.40174 0.26776 0.23274 0.22225 0.18545 D16 D23 D11 D15 D33 1 -0.17758 0.17427 0.17399 0.17307 0.17239 RFO step: Lambda0=4.977328880D-04 Lambda=-8.62184078D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.05401531 RMS(Int)= 0.00335574 Iteration 2 RMS(Cart)= 0.00291185 RMS(Int)= 0.00123124 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00123121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06147 -0.00041 0.00000 -0.00483 -0.00483 2.05664 R2 2.62605 0.00327 0.00000 0.01416 0.01353 2.63958 R3 2.69009 0.00624 0.00000 0.01368 0.01368 2.70378 R4 5.11079 -0.00378 0.00000 0.03024 0.02949 5.14028 R5 4.82964 0.00070 0.00000 0.00763 0.00878 4.83842 R6 2.05290 0.00086 0.00000 0.00080 0.00074 2.05363 R7 2.05454 0.00117 0.00000 0.00552 0.00552 2.06006 R8 3.70398 0.00074 0.00000 -0.13088 -0.12964 3.57434 R9 4.65104 0.00165 0.00000 0.01160 0.00941 4.66045 R10 4.82433 0.00287 0.00000 0.09053 0.09060 4.91493 R11 2.07695 0.00084 0.00000 0.01178 0.01178 2.08873 R12 3.32072 -0.00007 0.00000 0.00671 0.00671 3.32743 R13 2.05979 -0.00008 0.00000 -0.00903 -0.00903 2.05076 R14 2.63900 -0.00649 0.00000 0.00269 0.00365 2.64264 R15 2.50103 -0.00898 0.00000 -0.00436 -0.00436 2.49667 R16 2.04177 -0.00003 0.00000 0.00184 0.00326 2.04503 R17 2.05506 0.00023 0.00000 0.01191 0.01191 2.06697 A1 2.09460 -0.00025 0.00000 0.00500 0.00685 2.10145 A2 2.06830 -0.00052 0.00000 -0.00154 -0.00323 2.06506 A3 2.20668 0.00019 0.00000 0.06028 0.05961 2.26629 A4 1.89758 0.00030 0.00000 0.05781 0.05742 1.95500 A5 2.06567 0.00077 0.00000 0.00544 0.00490 2.07057 A6 1.16276 -0.00068 0.00000 -0.04038 -0.03970 1.12307 A7 1.12473 0.00106 0.00000 0.02120 0.02107 1.14580 A8 1.65235 -0.00016 0.00000 0.01949 0.01973 1.67208 A9 2.09939 0.00042 0.00000 -0.01274 -0.01626 2.08313 A10 2.11822 0.00029 0.00000 -0.02465 -0.02796 2.09026 A11 2.14631 -0.00129 0.00000 0.04171 0.04192 2.18823 A12 1.97203 -0.00090 0.00000 -0.02194 -0.02493 1.94710 A13 1.71629 0.00063 0.00000 0.05440 0.05384 1.77013 A14 1.69002 0.00090 0.00000 0.02039 0.02098 1.71100 A15 1.49134 0.00091 0.00000 0.04077 0.04102 1.53236 A16 2.13267 -0.00177 0.00000 -0.04253 -0.04256 2.09011 A17 1.99128 0.00570 0.00000 0.06307 0.06303 2.05432 A18 1.96816 -0.00357 0.00000 -0.05246 -0.05250 1.91566 A19 2.34398 0.00069 0.00000 0.04351 0.04184 2.38583 A20 1.15159 -0.00903 0.00000 -0.10713 -0.10786 1.04374 A21 2.14136 0.00058 0.00000 0.02339 0.02137 2.16273 A22 2.00540 0.00441 0.00000 0.04825 0.05014 2.05554 A23 2.12641 -0.00556 0.00000 -0.07819 -0.07911 2.04729 A24 2.38411 0.00140 0.00000 0.07564 0.07355 2.45766 A25 1.35709 -0.00079 0.00000 -0.00525 -0.00336 1.35373 A26 1.65691 -0.00056 0.00000 0.01443 0.01371 1.67061 A27 1.65592 -0.00039 0.00000 0.01026 0.01076 1.66668 A28 2.09835 0.00022 0.00000 0.01812 0.01329 2.11164 A29 2.11559 0.00005 0.00000 -0.04548 -0.04646 2.06913 A30 1.96986 -0.00011 0.00000 -0.02363 -0.02475 1.94511 A31 1.19096 -0.00019 0.00000 -0.05258 -0.05336 1.13760 D1 -0.26113 0.00057 0.00000 -0.04755 -0.04728 -0.30842 D2 -2.91990 0.00127 0.00000 0.10202 0.10110 -2.81879 D3 1.50383 0.00076 0.00000 0.02942 0.03033 1.53416 D4 -3.04868 0.00068 0.00000 -0.07504 -0.07450 -3.12319 D5 0.57574 0.00138 0.00000 0.07453 0.07388 0.64962 D6 -1.28371 0.00087 0.00000 0.00193 0.00310 -1.28061 D7 -2.35263 0.00059 0.00000 -0.10017 -0.09983 -2.45246 D8 1.27179 0.00129 0.00000 0.04940 0.04856 1.32035 D9 -0.58766 0.00078 0.00000 -0.02320 -0.02222 -0.60988 D10 2.70438 -0.00180 0.00000 -0.19802 -0.19783 2.50655 D11 0.23501 -0.00126 0.00000 -0.13249 -0.13231 0.10270 D12 -0.78585 -0.00186 0.00000 -0.16963 -0.16915 -0.95500 D13 3.02796 -0.00131 0.00000 -0.10410 -0.10363 2.92433 D14 -1.49659 -0.00108 0.00000 -0.11998 -0.12080 -1.61739 D15 2.31722 -0.00053 0.00000 -0.05445 -0.05528 2.26194 D16 -1.58459 -0.00172 0.00000 -0.11763 -0.11746 -1.70206 D17 2.22922 -0.00117 0.00000 -0.05210 -0.05194 2.17727 D18 -3.10472 -0.00102 0.00000 -0.03692 -0.03766 3.14080 D19 1.39689 0.00104 0.00000 0.00206 0.00373 1.40062 D20 -1.16760 -0.00179 0.00000 -0.06671 -0.06720 -1.23480 D21 -2.94918 0.00027 0.00000 -0.02773 -0.02581 -2.97499 D22 1.29825 -0.00096 0.00000 -0.03211 -0.03347 1.26478 D23 -0.48332 0.00110 0.00000 0.00687 0.00791 -0.47541 D24 -1.81954 0.00108 0.00000 0.10170 0.10325 -1.71629 D25 0.10796 0.00031 0.00000 0.07389 0.07444 0.18239 D26 2.33038 0.00163 0.00000 0.07665 0.07685 2.40723 D27 -2.02531 0.00086 0.00000 0.04883 0.04804 -1.97727 D28 -3.03231 0.00033 0.00000 0.00615 0.00643 -3.02588 D29 1.12216 0.00042 0.00000 0.04852 0.04973 1.17189 D30 -1.03346 -0.00029 0.00000 -0.00124 -0.00231 -1.03577 D31 3.12101 -0.00019 0.00000 0.04112 0.04099 -3.12119 D32 1.75454 0.00104 0.00000 0.05423 0.05498 1.80952 D33 -0.16087 0.00058 0.00000 -0.05843 -0.05823 -0.21910 D34 -2.80516 0.00023 0.00000 0.06719 0.06707 -2.73809 D35 -1.22760 0.00516 0.00000 0.10182 0.10103 -1.12657 D36 3.14018 0.00470 0.00000 -0.01084 -0.01218 3.12800 D37 0.49588 0.00435 0.00000 0.11478 0.11312 0.60900 D38 0.26581 -0.00065 0.00000 -0.05452 -0.05566 0.21015 D39 2.18415 -0.00041 0.00000 0.06184 0.06360 2.24775 D40 -1.41615 -0.00005 0.00000 -0.06113 -0.06045 -1.47660 Item Value Threshold Converged? Maximum Force 0.009030 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.270382 0.001800 NO RMS Displacement 0.054133 0.001200 NO Predicted change in Energy=-5.199911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459848 -1.280255 0.387165 2 1 0 -1.488899 -1.286153 0.032942 3 6 0 0.130998 -0.091923 0.822865 4 1 0 -0.317322 0.858594 0.546244 5 1 0 1.216817 -0.019172 0.886886 6 6 0 0.130117 -2.523339 0.779350 7 1 0 1.198207 -2.714298 0.568574 8 6 0 0.508785 -1.309566 2.928808 9 1 0 1.485479 -1.306716 3.401841 10 6 0 -0.239415 -0.155359 2.676614 11 1 0 0.031272 0.792671 3.122805 12 1 0 -1.323301 -0.249243 2.563664 13 8 0 0.104005 -2.430685 2.358930 14 17 0 -0.801783 -3.992818 0.509900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088327 0.000000 3 C 1.396806 2.161997 0.000000 4 H 2.149487 2.497200 1.086735 0.000000 5 H 2.156677 3.107307 1.090135 1.800026 0.000000 6 C 1.430777 2.170015 2.431805 3.419358 2.731910 7 H 2.199667 3.089828 2.842613 3.881093 2.713921 8 C 2.720121 3.518143 2.461783 3.325656 2.517115 9 H 3.587933 4.494088 3.156177 4.011620 2.838123 10 C 2.560383 3.135109 1.891459 2.360646 2.311339 11 H 3.467268 4.022397 2.466206 2.600871 2.657807 12 H 2.558454 2.739920 2.273789 2.511828 3.052330 13 O 2.351442 3.042617 2.798220 3.779247 3.036554 14 Cl 2.736783 2.832959 4.023059 4.875676 4.472887 6 7 8 9 10 6 C 0.000000 7 H 1.105309 0.000000 8 C 2.497359 2.831832 0.000000 9 H 3.192904 3.176667 1.085218 0.000000 10 C 3.056713 3.613690 1.398427 2.197005 0.000000 11 H 4.061707 4.492734 2.164498 2.569047 1.082182 12 H 3.235384 4.051528 2.148059 3.116093 1.093792 13 O 1.582511 2.117331 1.321180 2.063841 2.322923 14 Cl 1.760798 2.374450 3.842986 4.561801 4.442634 11 12 13 14 11 H 0.000000 12 H 1.798079 0.000000 13 O 3.313430 2.614921 0.000000 14 Cl 5.515628 4.301660 2.584496 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 0.177486 -1.220171 -0.048856 2 1 0 -0.177858 -1.745425 -0.933329 3 6 0 1.531082 -1.249568 0.294628 4 1 0 2.173605 -2.012731 -0.136348 5 1 0 1.837661 -0.993849 1.309031 6 6 0 -0.649553 -0.194944 0.509750 7 1 0 -0.694190 -0.062842 1.606229 8 6 0 1.390209 1.204938 0.168421 9 1 0 1.781372 1.823367 0.969817 10 6 0 2.164436 0.307114 -0.573255 11 1 0 3.245077 0.326125 -0.518751 12 1 0 1.819297 0.018873 -1.570340 13 8 0 0.078075 1.127679 0.034810 14 17 0 -2.252442 0.031814 -0.182878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7633563 1.5148441 1.2549840 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 190.4987166789 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.007812 0.000954 -0.005333 Ang= -1.09 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) = 0.198302387792E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0009 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 -0.003041178 -0.004425151 -0.006816739 2 1 0.000353550 0.000724703 -0.000634149 3 6 0.001638466 0.001327627 -0.002535797 4 1 -0.001711169 0.001538298 0.000087696 5 1 0.001571053 0.001662687 -0.002074255 6 6 0.002112636 0.010200483 -0.003690627 7 1 -0.000410771 -0.000313502 0.002972292 8 6 -0.005122789 -0.000076037 -0.009537412 9 1 -0.000602440 -0.003550600 0.000688882 10 6 -0.002465262 0.000408652 0.000625648 11 1 0.001490180 0.000942895 0.000249258 12 1 -0.000698425 0.001348904 0.001416720 13 8 0.009633624 -0.010971455 0.021630321 14 17 -0.002747475 0.001182494 -0.002381837 ------------------------------------------------------------------- Cartesian Forces: Max 0.021630321 RMS 0.005056229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024122737 RMS 0.004879398 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09218 -0.01060 0.00156 0.00819 0.01135 Eigenvalues --- 0.01565 0.01587 0.02027 0.02086 0.02600 Eigenvalues --- 0.02794 0.02977 0.03220 0.04009 0.04440 Eigenvalues --- 0.04797 0.05058 0.05594 0.06168 0.07517 Eigenvalues --- 0.09262 0.12767 0.15414 0.20743 0.22550 Eigenvalues --- 0.24207 0.26957 0.27427 0.27590 0.27765 Eigenvalues --- 0.28335 0.29773 0.42177 0.46153 0.62177 Eigenvalues --- 0.67141 Eigenvectors required to have negative eigenvalues: R8 R9 D36 D11 D4 1 0.42427 0.25625 0.23826 0.21678 0.20034 D39 D15 D13 D33 R10 1 -0.18622 0.18415 0.18344 0.18251 0.16867 RFO step: Lambda0=1.388360743D-03 Lambda=-1.75509104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06444927 RMS(Int)= 0.00281227 Iteration 2 RMS(Cart)= 0.00325025 RMS(Int)= 0.00096177 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00096175 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 -0.00013 0.00000 0.00051 0.00051 2.05715 R2 2.63958 -0.00190 0.00000 -0.01784 -0.01746 2.62212 R3 2.70378 -0.01090 0.00000 0.00980 0.00980 2.71357 R4 5.14028 0.01523 0.00000 0.08302 0.08273 5.22302 R5 4.83842 -0.00004 0.00000 -0.02878 -0.02906 4.80937 R6 2.05363 0.00112 0.00000 0.01280 0.01284 2.06647 R7 2.06006 0.00155 0.00000 0.00775 0.00775 2.06780 R8 3.57434 0.00319 0.00000 0.06546 0.06577 3.64011 R9 4.66045 -0.00176 0.00000 0.03312 0.03342 4.69387 R10 4.91493 -0.00095 0.00000 0.13626 0.13649 5.05142 R11 2.08873 -0.00091 0.00000 -0.00179 -0.00179 2.08694 R12 3.32743 0.00083 0.00000 0.02620 0.02620 3.35362 R13 2.05076 -0.00025 0.00000 0.00601 0.00601 2.05678 R14 2.64264 0.00690 0.00000 -0.01019 -0.01060 2.63205 R15 2.49667 -0.00297 0.00000 0.00641 0.00641 2.50308 R16 2.04503 0.00348 0.00000 0.00859 0.00817 2.05320 R17 2.06697 0.00043 0.00000 0.00115 0.00115 2.06812 A1 2.10145 -0.00039 0.00000 0.00288 0.00060 2.10205 A2 2.06506 -0.00065 0.00000 -0.01315 -0.01177 2.05330 A3 2.26629 -0.00104 0.00000 0.05668 0.05665 2.32294 A4 1.95500 0.00052 0.00000 0.05379 0.05410 2.00910 A5 2.07057 0.00152 0.00000 0.01916 0.01948 2.09005 A6 1.12307 0.00279 0.00000 0.02767 0.02734 1.15041 A7 1.14580 -0.00020 0.00000 -0.03334 -0.03243 1.11337 A8 1.67208 0.00034 0.00000 -0.04503 -0.04530 1.62678 A9 2.08313 0.00046 0.00000 -0.00781 -0.00800 2.07513 A10 2.09026 -0.00064 0.00000 -0.00246 -0.00164 2.08862 A11 2.18823 0.00099 0.00000 -0.03567 -0.03605 2.15218 A12 1.94710 -0.00045 0.00000 -0.02054 -0.02215 1.92495 A13 1.77013 0.00132 0.00000 0.05775 0.05736 1.82749 A14 1.71100 0.00054 0.00000 0.03635 0.03635 1.74735 A15 1.53236 -0.00027 0.00000 0.03497 0.03532 1.56767 A16 2.09011 0.00562 0.00000 -0.00447 -0.00717 2.08294 A17 2.05432 -0.00967 0.00000 -0.06542 -0.06826 1.98605 A18 1.91566 0.00300 0.00000 -0.01792 -0.02191 1.89375 A19 2.38583 0.00084 0.00000 0.03501 0.03548 2.42131 A20 1.04374 0.02412 0.00000 0.10560 0.10546 1.14920 A21 2.16273 0.00004 0.00000 0.02820 0.02855 2.19128 A22 2.05554 -0.01528 0.00000 -0.09187 -0.09461 1.96094 A23 2.04729 0.01718 0.00000 0.07488 0.07500 2.12230 A24 2.45766 -0.00496 0.00000 -0.01805 -0.01796 2.43970 A25 1.35373 0.00240 0.00000 0.02450 0.02431 1.37805 A26 1.67061 0.00652 0.00000 0.04706 0.04676 1.71738 A27 1.66668 0.00150 0.00000 0.03075 0.03066 1.69733 A28 2.11164 -0.00082 0.00000 -0.02115 -0.02157 2.09008 A29 2.06913 -0.00082 0.00000 -0.00189 -0.00342 2.06572 A30 1.94511 -0.00039 0.00000 -0.00912 -0.00897 1.93614 A31 1.13760 0.00320 0.00000 0.01741 0.01668 1.15428 D1 -0.30842 0.00044 0.00000 0.05339 0.05364 -0.25478 D2 -2.81879 0.00167 0.00000 0.11403 0.11389 -2.70490 D3 1.53416 0.00184 0.00000 0.09499 0.09425 1.62841 D4 -3.12319 -0.00106 0.00000 0.02528 0.02547 -3.09772 D5 0.64962 0.00018 0.00000 0.08591 0.08572 0.73534 D6 -1.28061 0.00034 0.00000 0.06687 0.06608 -1.21453 D7 -2.45246 0.00050 0.00000 -0.02342 -0.02329 -2.47574 D8 1.32035 0.00173 0.00000 0.03722 0.03697 1.35732 D9 -0.60988 0.00189 0.00000 0.01818 0.01733 -0.59255 D10 2.50655 0.00044 0.00000 -0.17874 -0.17846 2.32809 D11 0.10270 0.00086 0.00000 -0.04642 -0.04742 0.05528 D12 -0.95500 0.00194 0.00000 -0.14835 -0.14894 -1.10394 D13 2.92433 0.00236 0.00000 -0.01602 -0.01789 2.90644 D14 -1.61739 -0.00070 0.00000 -0.12262 -0.12116 -1.73855 D15 2.26194 -0.00028 0.00000 0.00971 0.00989 2.27183 D16 -1.70206 0.00103 0.00000 -0.14939 -0.14798 -1.85003 D17 2.17727 0.00145 0.00000 -0.01706 -0.01693 2.16034 D18 3.14080 0.00096 0.00000 -0.00507 -0.00499 3.13582 D19 1.40062 0.00089 0.00000 0.04520 0.04324 1.44386 D20 -1.23480 0.00267 0.00000 0.00628 0.00694 -1.22786 D21 -2.97499 0.00259 0.00000 0.05655 0.05518 -2.91982 D22 1.26478 0.00176 0.00000 0.04870 0.04996 1.31474 D23 -0.47541 0.00168 0.00000 0.09897 0.09819 -0.37721 D24 -1.71629 -0.00145 0.00000 0.04329 0.04321 -1.67309 D25 0.18239 -0.00006 0.00000 0.05535 0.05475 0.23714 D26 2.40723 -0.00109 0.00000 0.06224 0.06222 2.46945 D27 -1.97727 0.00030 0.00000 0.07429 0.07376 -1.90351 D28 -3.02588 -0.00071 0.00000 0.01150 0.01160 -3.01428 D29 1.17189 -0.00122 0.00000 0.00035 -0.00057 1.17132 D30 -1.03577 -0.00070 0.00000 0.01440 0.01588 -1.01989 D31 -3.12119 -0.00121 0.00000 0.00325 0.00371 -3.11748 D32 1.80952 -0.00082 0.00000 0.02057 0.02049 1.83002 D33 -0.21910 0.00071 0.00000 0.02232 0.02263 -0.19647 D34 -2.73809 0.00446 0.00000 0.08245 0.08230 -2.65579 D35 -1.12657 -0.01028 0.00000 -0.03366 -0.03287 -1.15944 D36 3.12800 -0.00875 0.00000 -0.03191 -0.03074 3.09726 D37 0.60900 -0.00500 0.00000 0.02822 0.02893 0.63793 D38 0.21015 0.00131 0.00000 -0.01703 -0.01725 0.19290 D39 2.24775 0.00410 0.00000 0.01694 0.01693 2.26469 D40 -1.47660 0.00046 0.00000 -0.03659 -0.03646 -1.51306 Item Value Threshold Converged? Maximum Force 0.024123 0.000450 NO RMS Force 0.004879 0.000300 NO Maximum Displacement 0.253601 0.001800 NO RMS Displacement 0.065375 0.001200 NO Predicted change in Energy=-8.657469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434685 -1.259650 0.373644 2 1 0 -1.438617 -1.280826 -0.046729 3 6 0 0.127421 -0.061749 0.791275 4 1 0 -0.337330 0.877425 0.478599 5 1 0 1.216079 0.044737 0.820142 6 6 0 0.128179 -2.503905 0.817491 7 1 0 1.162008 -2.763753 0.528892 8 6 0 0.529487 -1.308386 2.963460 9 1 0 1.487350 -1.295988 3.480138 10 6 0 -0.250005 -0.190536 2.675806 11 1 0 -0.007815 0.766779 3.129000 12 1 0 -1.333403 -0.320131 2.591144 13 8 0 0.238205 -2.502990 2.470945 14 17 0 -0.911761 -3.909288 0.512782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088596 0.000000 3 C 1.387569 2.154268 0.000000 4 H 2.141865 2.479284 1.093530 0.000000 5 H 2.150769 3.091277 1.094234 1.795299 0.000000 6 C 1.435962 2.167406 2.442297 3.430006 2.771122 7 H 2.199058 3.048551 2.905175 3.938112 2.824070 8 C 2.763901 3.596585 2.536563 3.421064 2.626055 9 H 3.653196 4.582608 3.256184 4.130668 2.991105 10 C 2.545008 3.164447 1.926265 2.444562 2.376604 11 H 3.446828 4.040437 2.483890 2.673097 2.711105 12 H 2.570544 2.809337 2.332445 2.624719 3.125610 13 O 2.529298 3.262529 2.965337 3.965841 3.189405 14 Cl 2.695837 2.738511 3.995124 4.821179 4.500721 6 7 8 9 10 6 C 0.000000 7 H 1.104362 0.000000 8 C 2.489075 2.906079 0.000000 9 H 3.224298 3.312104 1.088399 0.000000 10 C 2.991327 3.636547 1.392818 2.210741 0.000000 11 H 4.007361 4.538029 2.149979 2.571735 1.086504 12 H 3.170321 4.056014 2.141408 3.114363 1.094401 13 O 1.657111 2.166329 1.324573 2.008902 2.372291 14 Cl 1.774661 2.369183 3.853272 4.624962 4.352667 11 12 13 14 11 H 0.000000 12 H 1.796621 0.000000 13 O 3.344391 2.692447 0.000000 14 Cl 5.433904 4.168862 2.671048 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 0.150592 -1.242948 0.013784 2 1 0 -0.277176 -1.821624 -0.803032 3 6 0 1.507075 -1.320671 0.295314 4 1 0 2.091651 -2.134966 -0.141726 5 1 0 1.864432 -1.096395 1.304941 6 6 0 -0.623639 -0.151025 0.533647 7 1 0 -0.733922 -0.037892 1.626649 8 6 0 1.421229 1.208908 0.127947 9 1 0 1.871191 1.863241 0.872255 10 6 0 2.100250 0.259831 -0.632399 11 1 0 3.186699 0.252061 -0.640147 12 1 0 1.700351 0.000051 -1.617442 13 8 0 0.098753 1.283357 0.125338 14 17 0 -2.225076 0.010830 -0.213762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3115321 1.5462633 1.2514933 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 189.1550720193 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.006943 -0.003317 0.005274 Ang= 1.07 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) = 0.189066879368E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 1.0009 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 -0.001246490 -0.015857774 0.004839483 2 1 -0.001042718 0.001263623 0.001021753 3 6 0.005410068 0.004347711 -0.000282688 4 1 -0.001548242 -0.000878949 0.004440734 5 1 -0.001308635 0.000505308 0.004397889 6 6 -0.004592674 0.002806653 -0.002425385 7 1 0.000406240 0.001180606 0.009488617 8 6 0.000093677 -0.013640284 -0.005655952 9 1 0.000218028 0.003084735 0.001771593 10 6 -0.001556390 0.003283843 0.000628493 11 1 0.001088060 -0.000117123 -0.002169983 12 1 0.001060032 0.001605369 -0.002722203 13 8 0.001986352 0.010046118 -0.016757601 14 17 0.001032693 0.002370162 0.003425251 ------------------------------------------------------------------- Cartesian Forces: Max 0.016757601 RMS 0.005265672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019008644 RMS 0.004824496 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10145 -0.00834 0.00169 0.00849 0.01161 Eigenvalues --- 0.01569 0.01680 0.02024 0.02132 0.02624 Eigenvalues --- 0.02796 0.03056 0.03458 0.04217 0.04426 Eigenvalues --- 0.04918 0.05171 0.05538 0.06379 0.07473 Eigenvalues --- 0.09260 0.12903 0.16139 0.22182 0.24085 Eigenvalues --- 0.24568 0.26986 0.27467 0.27620 0.28132 Eigenvalues --- 0.28474 0.31491 0.42256 0.49181 0.62228 Eigenvalues --- 0.67011 Eigenvectors required to have negative eigenvalues: R8 R9 R10 D36 D23 1 -0.40245 -0.25558 -0.21893 -0.21611 -0.20328 D4 D15 D33 D1 A8 1 -0.20144 -0.17904 -0.17479 -0.17264 0.17086 RFO step: Lambda0=7.307512286D-04 Lambda=-1.08994948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.05059458 RMS(Int)= 0.00247829 Iteration 2 RMS(Cart)= 0.00243521 RMS(Int)= 0.00104298 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00104296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05715 0.00054 0.00000 -0.00784 -0.00784 2.04931 R2 2.62212 0.00999 0.00000 0.03667 0.03673 2.65886 R3 2.71357 -0.00350 0.00000 -0.00639 -0.00639 2.70719 R4 5.22302 -0.01901 0.00000 0.01858 0.01826 5.24128 R5 4.80937 -0.00236 0.00000 -0.02602 -0.02467 4.78470 R6 2.06647 -0.00020 0.00000 0.00064 0.00083 2.06730 R7 2.06780 -0.00114 0.00000 -0.00154 -0.00154 2.06626 R8 3.64011 -0.00431 0.00000 -0.14256 -0.14308 3.49703 R9 4.69387 0.00033 0.00000 -0.04110 -0.04207 4.65180 R10 5.05142 -0.00003 0.00000 -0.01643 -0.01633 5.03509 R11 2.08694 -0.00238 0.00000 -0.00596 -0.00596 2.08099 R12 3.35362 -0.00307 0.00000 0.03474 0.03474 3.38836 R13 2.05678 0.00107 0.00000 0.00308 0.00308 2.05985 R14 2.63205 0.00365 0.00000 0.01724 0.01705 2.64910 R15 2.50308 -0.00327 0.00000 -0.00713 -0.00713 2.49595 R16 2.05320 -0.00089 0.00000 0.00051 0.00097 2.05416 R17 2.06812 -0.00103 0.00000 0.00338 0.00338 2.07150 A1 2.10205 0.00144 0.00000 0.02499 0.02591 2.12796 A2 2.05330 0.00489 0.00000 0.04837 0.04981 2.10311 A3 2.32294 0.00309 0.00000 0.12369 0.12180 2.44475 A4 2.00910 0.00086 0.00000 0.10306 0.10123 2.11033 A5 2.09005 -0.00799 0.00000 -0.06730 -0.06930 2.02075 A6 1.15041 -0.00007 0.00000 -0.04383 -0.04328 1.10712 A7 1.11337 -0.01100 0.00000 -0.06556 -0.06575 1.04761 A8 1.62678 -0.00892 0.00000 -0.06542 -0.06600 1.56078 A9 2.07513 0.00067 0.00000 -0.01028 -0.01031 2.06482 A10 2.08862 0.00223 0.00000 -0.00503 -0.00662 2.08200 A11 2.15218 -0.00346 0.00000 0.02784 0.02789 2.18007 A12 1.92495 0.00019 0.00000 -0.02136 -0.02165 1.90330 A13 1.82749 -0.00069 0.00000 0.02538 0.02394 1.85143 A14 1.74735 -0.00124 0.00000 -0.00524 -0.00457 1.74277 A15 1.56767 -0.00107 0.00000 0.01132 0.01121 1.57889 A16 2.08294 0.00680 0.00000 0.05831 0.05833 2.14127 A17 1.98605 0.00139 0.00000 -0.00339 -0.00337 1.98268 A18 1.89375 -0.00139 0.00000 -0.04260 -0.04258 1.85117 A19 2.42131 0.00143 0.00000 0.06544 0.06449 2.48580 A20 1.14920 -0.01725 0.00000 -0.01362 -0.01308 1.13612 A21 2.19128 -0.00173 0.00000 -0.00565 -0.00611 2.18517 A22 1.96094 0.00967 0.00000 0.01567 0.01559 1.97653 A23 2.12230 -0.00882 0.00000 -0.00694 -0.00668 2.11562 A24 2.43970 0.00604 0.00000 0.06086 0.06064 2.50033 A25 1.37805 -0.00293 0.00000 -0.01067 -0.00968 1.36837 A26 1.71738 -0.00729 0.00000 0.00699 0.00667 1.72405 A27 1.69733 -0.00097 0.00000 0.00960 0.00941 1.70675 A28 2.09008 0.00242 0.00000 -0.00867 -0.01238 2.07770 A29 2.06572 0.00111 0.00000 -0.01070 -0.01053 2.05518 A30 1.93614 -0.00013 0.00000 -0.02834 -0.02779 1.90835 A31 1.15428 -0.00247 0.00000 -0.03561 -0.03706 1.11722 D1 -0.25478 0.00230 0.00000 0.05469 0.05477 -0.20001 D2 -2.70490 -0.00258 0.00000 0.11984 0.11989 -2.58501 D3 1.62841 -0.00005 0.00000 0.08340 0.08444 1.71286 D4 -3.09772 0.00787 0.00000 0.02325 0.02158 -3.07614 D5 0.73534 0.00299 0.00000 0.08840 0.08670 0.82204 D6 -1.21453 0.00552 0.00000 0.05196 0.05125 -1.16327 D7 -2.47574 -0.00111 0.00000 -0.06916 -0.06858 -2.54432 D8 1.35732 -0.00599 0.00000 -0.00401 -0.00346 1.35386 D9 -0.59255 -0.00346 0.00000 -0.04044 -0.03890 -0.63146 D10 2.32809 0.00645 0.00000 -0.09739 -0.09736 2.23073 D11 0.05528 -0.00009 0.00000 -0.08870 -0.08866 -0.03338 D12 -1.10394 0.00053 0.00000 -0.07005 -0.06832 -1.17226 D13 2.90644 -0.00602 0.00000 -0.06136 -0.05963 2.84681 D14 -1.73855 0.00579 0.00000 0.01551 0.01522 -1.72333 D15 2.27183 -0.00076 0.00000 0.02420 0.02391 2.29574 D16 -1.85003 0.00358 0.00000 0.00135 -0.00012 -1.85015 D17 2.16034 -0.00296 0.00000 0.01005 0.00858 2.16892 D18 3.13582 -0.00264 0.00000 0.02775 0.02648 -3.12089 D19 1.44386 0.00169 0.00000 0.03888 0.03726 1.48112 D20 -1.22786 -0.00114 0.00000 0.00887 0.00739 -1.22047 D21 -2.91982 0.00319 0.00000 0.02000 0.01817 -2.90165 D22 1.31474 0.00060 0.00000 0.04857 0.05115 1.36589 D23 -0.37721 0.00493 0.00000 0.05970 0.06193 -0.31529 D24 -1.67309 0.00106 0.00000 0.13044 0.13233 -1.54075 D25 0.23714 -0.00133 0.00000 0.08630 0.08737 0.32451 D26 2.46945 0.00034 0.00000 0.07510 0.07658 2.54603 D27 -1.90351 -0.00206 0.00000 0.03097 0.03161 -1.87189 D28 -3.01428 -0.00053 0.00000 0.03766 0.03758 -2.97670 D29 1.17132 0.00026 0.00000 0.04478 0.04457 1.21589 D30 -1.01989 -0.00099 0.00000 0.02062 0.01990 -0.99999 D31 -3.11748 -0.00021 0.00000 0.02774 0.02689 -3.09059 D32 1.83002 0.00145 0.00000 0.05707 0.05732 1.88734 D33 -0.19647 0.00160 0.00000 -0.01583 -0.01511 -0.21158 D34 -2.65579 -0.00366 0.00000 0.06945 0.06924 -2.58655 D35 -1.15944 0.00831 0.00000 0.02897 0.02937 -1.13007 D36 3.09726 0.00846 0.00000 -0.04393 -0.04307 3.05419 D37 0.63793 0.00320 0.00000 0.04135 0.04129 0.67922 D38 0.19290 -0.00160 0.00000 -0.05905 -0.05947 0.13343 D39 2.26469 -0.00520 0.00000 0.03428 0.03371 2.29840 D40 -1.51306 0.00006 0.00000 -0.03950 -0.03854 -1.55160 Item Value Threshold Converged? Maximum Force 0.019009 0.000450 NO RMS Force 0.004824 0.000300 NO Maximum Displacement 0.234365 0.001800 NO RMS Displacement 0.051580 0.001200 NO Predicted change in Energy=-4.992489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462723 -1.248897 0.343556 2 1 0 -1.417377 -1.261358 -0.170749 3 6 0 0.107385 -0.056143 0.825202 4 1 0 -0.333445 0.893977 0.509433 5 1 0 1.195837 0.045463 0.847873 6 6 0 0.102925 -2.461202 0.856053 7 1 0 1.130655 -2.782138 0.624891 8 6 0 0.567500 -1.317554 2.917773 9 1 0 1.504480 -1.293648 3.474242 10 6 0 -0.234833 -0.202608 2.637926 11 1 0 -0.034840 0.733911 3.152259 12 1 0 -1.318162 -0.356772 2.572622 13 8 0 0.303005 -2.500325 2.392793 14 17 0 -0.935293 -3.900968 0.602715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084449 0.000000 3 C 1.407007 2.183887 0.000000 4 H 2.153170 2.506597 1.093970 0.000000 5 H 2.163453 3.094231 1.093420 1.781354 0.000000 6 C 1.432582 2.192092 2.405260 3.401145 2.734573 7 H 2.229087 3.072179 2.918604 3.958629 2.837128 8 C 2.773565 3.671766 2.486305 3.391559 2.556777 9 H 3.697714 4.671644 3.240479 4.117495 2.964168 10 C 2.531954 3.226147 1.850550 2.396395 2.304918 11 H 3.464597 4.115203 2.461628 2.664455 2.701615 12 H 2.548803 2.890364 2.275090 2.605915 3.075182 13 O 2.520274 3.326635 2.910263 3.933624 3.108852 14 Cl 2.706283 2.792525 3.989907 4.833469 4.491786 6 7 8 9 10 6 C 0.000000 7 H 1.101210 0.000000 8 C 2.403008 2.778390 0.000000 9 H 3.190996 3.236379 1.090028 0.000000 10 C 2.896619 3.545539 1.401841 2.216981 0.000000 11 H 3.937041 4.484258 2.150886 2.565965 1.087016 12 H 3.065081 3.958883 2.144284 3.107726 1.096190 13 O 1.550204 1.972282 1.320798 2.017212 2.372523 14 Cl 1.793044 2.349556 3.780464 4.582170 4.279089 11 12 13 14 11 H 0.000000 12 H 1.781147 0.000000 13 O 3.339343 2.693574 0.000000 14 Cl 5.365920 4.072892 2.588351 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 0.169649 -1.281372 0.050552 2 1 0 -0.272657 -1.976177 -0.654885 3 6 0 1.555109 -1.248973 0.293696 4 1 0 2.169784 -2.064582 -0.098385 5 1 0 1.917386 -0.975424 1.288429 6 6 0 -0.571168 -0.146608 0.515089 7 1 0 -0.697980 0.083591 1.584476 8 6 0 1.360913 1.222698 0.107029 9 1 0 1.825550 1.943372 0.780011 10 6 0 2.048659 0.264246 -0.650291 11 1 0 3.129676 0.337292 -0.737862 12 1 0 1.624301 -0.020612 -1.620037 13 8 0 0.041324 1.233140 0.162553 14 17 0 -2.200331 -0.003090 -0.219919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011819 1.5846097 1.2832331 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 190.3934731568 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.008988 -0.002788 -0.009197 Ang= 1.51 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) = 0.198004301245E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0009 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 0.008322510 -0.004538505 0.010696725 2 1 0.000170226 0.000140809 0.003165846 3 6 -0.000040092 0.002916892 -0.001323721 4 1 -0.002448432 -0.000923284 0.003081318 5 1 0.000351905 0.000061435 0.001653539 6 6 -0.008178338 -0.015574732 -0.021344113 7 1 0.005392597 0.003177220 -0.004981103 8 6 -0.002061863 -0.004416562 0.005251533 9 1 -0.000690320 0.001117358 0.000339491 10 6 -0.002311217 0.001677476 -0.001391025 11 1 0.002639922 0.001207631 -0.003422109 12 1 -0.000530830 0.001115454 -0.001184849 13 8 0.001921918 0.012052042 0.010931411 14 17 -0.002537985 0.001986768 -0.001472943 ------------------------------------------------------------------- Cartesian Forces: Max 0.021344113 RMS 0.005855743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023966091 RMS 0.005768670 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12185 -0.02058 0.00166 0.00838 0.01155 Eigenvalues --- 0.01550 0.01650 0.02023 0.02398 0.02642 Eigenvalues --- 0.02848 0.03122 0.03398 0.04387 0.04611 Eigenvalues --- 0.05032 0.05274 0.05601 0.06595 0.07797 Eigenvalues --- 0.10476 0.14095 0.16689 0.22151 0.24007 Eigenvalues --- 0.25300 0.27079 0.27459 0.27630 0.28194 Eigenvalues --- 0.28453 0.33969 0.42281 0.51655 0.62058 Eigenvalues --- 0.68022 Eigenvectors required to have negative eigenvalues: R8 R9 D11 D36 R10 1 -0.45562 -0.25287 -0.24155 -0.22056 -0.20426 D39 D4 D13 D33 R15 1 0.17963 -0.17169 -0.16965 -0.15387 -0.15292 RFO step: Lambda0=2.407143063D-03 Lambda=-2.18130180D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.09581397 RMS(Int)= 0.00714793 Iteration 2 RMS(Cart)= 0.00822226 RMS(Int)= 0.00199638 Iteration 3 RMS(Cart)= 0.00007547 RMS(Int)= 0.00199558 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00199558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04931 -0.00165 0.00000 0.00320 0.00320 2.05251 R2 2.65886 0.00052 0.00000 -0.03710 -0.03756 2.62130 R3 2.70719 -0.00324 0.00000 0.02840 0.02840 2.73559 R4 5.24128 0.01378 0.00000 -0.01261 -0.01220 5.22908 R5 4.78470 0.00618 0.00000 0.00445 0.00347 4.78817 R6 2.06730 -0.00001 0.00000 0.00446 0.00456 2.07186 R7 2.06626 0.00039 0.00000 -0.00151 -0.00151 2.06475 R8 3.49703 -0.00130 0.00000 0.04685 0.04655 3.54358 R9 4.65180 -0.00086 0.00000 0.06732 0.06697 4.71877 R10 5.03509 -0.00493 0.00000 0.03266 0.03278 5.06787 R11 2.08099 0.00515 0.00000 0.01806 0.01806 2.09904 R12 3.38836 0.00008 0.00000 0.01301 0.01301 3.40137 R13 2.05985 -0.00040 0.00000 -0.00401 -0.00401 2.05584 R14 2.64910 -0.00370 0.00000 -0.02828 -0.02637 2.62272 R15 2.49595 -0.01552 0.00000 0.02452 0.02452 2.52047 R16 2.05416 0.00156 0.00000 0.01504 0.01537 2.06953 R17 2.07150 0.00044 0.00000 -0.00143 -0.00143 2.07007 A1 2.12796 -0.00311 0.00000 -0.02456 -0.02351 2.10445 A2 2.10311 -0.01395 0.00000 -0.07861 -0.08361 2.01949 A3 2.44475 -0.00387 0.00000 0.09289 0.09524 2.53999 A4 2.11033 -0.00340 0.00000 0.05565 0.05921 2.16954 A5 2.02075 0.01905 0.00000 0.12487 0.12446 2.14521 A6 1.10712 -0.00268 0.00000 -0.00228 -0.00216 1.10496 A7 1.04761 0.02397 0.00000 0.09321 0.09516 1.14277 A8 1.56078 0.02174 0.00000 0.07292 0.07141 1.63218 A9 2.06482 -0.00109 0.00000 -0.01419 -0.01511 2.04970 A10 2.08200 -0.00094 0.00000 0.04205 0.04216 2.12415 A11 2.18007 0.00435 0.00000 -0.00961 -0.00980 2.17027 A12 1.90330 0.00090 0.00000 0.01137 0.01069 1.91399 A13 1.85143 -0.00279 0.00000 -0.02897 -0.02859 1.82284 A14 1.74277 0.00052 0.00000 -0.02184 -0.02217 1.72061 A15 1.57889 -0.00081 0.00000 -0.03126 -0.03140 1.54749 A16 2.14127 -0.00729 0.00000 -0.07492 -0.07965 2.06162 A17 1.98268 -0.00615 0.00000 -0.07634 -0.08175 1.90092 A18 1.85117 0.00791 0.00000 0.02392 0.01526 1.86643 A19 2.48580 -0.00007 0.00000 0.06403 0.06287 2.54867 A20 1.13612 0.00438 0.00000 -0.04369 -0.04226 1.09386 A21 2.18517 0.00130 0.00000 0.02152 0.01768 2.20285 A22 1.97653 -0.00208 0.00000 -0.00633 -0.00324 1.97329 A23 2.11562 0.00104 0.00000 -0.01250 -0.01206 2.10356 A24 2.50033 -0.00125 0.00000 0.00062 0.00040 2.50074 A25 1.36837 0.00029 0.00000 -0.02314 -0.02280 1.34557 A26 1.72405 0.00431 0.00000 -0.02009 -0.02022 1.70383 A27 1.70675 -0.00132 0.00000 -0.03016 -0.02978 1.67697 A28 2.07770 -0.00391 0.00000 -0.01261 -0.01312 2.06458 A29 2.05518 0.00081 0.00000 0.03174 0.03208 2.08726 A30 1.90835 0.00138 0.00000 0.01181 0.01149 1.91984 A31 1.11722 -0.00043 0.00000 -0.01396 -0.01402 1.10320 D1 -0.20001 -0.00183 0.00000 0.15271 0.15349 -0.04652 D2 -2.58501 -0.00065 0.00000 0.09403 0.09447 -2.49054 D3 1.71286 -0.00246 0.00000 0.10817 0.10949 1.82234 D4 -3.07614 -0.00810 0.00000 0.07363 0.07501 -3.00113 D5 0.82204 -0.00691 0.00000 0.01495 0.01599 0.83803 D6 -1.16327 -0.00873 0.00000 0.02909 0.03101 -1.13227 D7 -2.54432 0.00348 0.00000 0.04159 0.04070 -2.50362 D8 1.35386 0.00466 0.00000 -0.01709 -0.01832 1.33554 D9 -0.63146 0.00285 0.00000 -0.00295 -0.00330 -0.63476 D10 2.23073 -0.00614 0.00000 -0.24838 -0.24315 1.98758 D11 -0.03338 -0.00355 0.00000 -0.11323 -0.11120 -0.14458 D12 -1.17226 0.00171 0.00000 -0.16227 -0.16033 -1.33259 D13 2.84681 0.00430 0.00000 -0.02713 -0.02837 2.81844 D14 -1.72333 -0.00107 0.00000 -0.09507 -0.09704 -1.82037 D15 2.29574 0.00152 0.00000 0.04008 0.03491 2.33065 D16 -1.85015 -0.00046 0.00000 -0.15994 -0.15875 -2.00891 D17 2.16892 0.00212 0.00000 -0.02479 -0.02680 2.14212 D18 -3.12089 0.00538 0.00000 0.02988 0.03069 -3.09020 D19 1.48112 0.00334 0.00000 0.11603 0.11889 1.60001 D20 -1.22047 -0.00194 0.00000 -0.02210 -0.02175 -1.24222 D21 -2.90165 -0.00398 0.00000 0.06405 0.06646 -2.83519 D22 1.36589 0.00014 0.00000 0.08244 0.07747 1.44336 D23 -0.31529 -0.00191 0.00000 0.16859 0.16567 -0.14961 D24 -1.54075 -0.00201 0.00000 0.07862 0.07878 -1.46197 D25 0.32451 0.00045 0.00000 0.06766 0.06777 0.39227 D26 2.54603 0.00081 0.00000 0.09929 0.10023 2.64626 D27 -1.87189 0.00326 0.00000 0.08834 0.08921 -1.78268 D28 -2.97670 -0.00089 0.00000 -0.00725 -0.00646 -2.98316 D29 1.21589 -0.00246 0.00000 -0.02763 -0.02801 1.18788 D30 -0.99999 -0.00058 0.00000 -0.01244 -0.01142 -1.01142 D31 -3.09059 -0.00215 0.00000 -0.03282 -0.03297 -3.12356 D32 1.88734 0.00025 0.00000 0.08614 0.08617 1.97351 D33 -0.21158 -0.00026 0.00000 0.09513 0.09534 -0.11624 D34 -2.58655 0.00144 0.00000 0.04845 0.04795 -2.53860 D35 -1.13007 -0.00236 0.00000 0.05822 0.05799 -1.07208 D36 3.05419 -0.00287 0.00000 0.06721 0.06717 3.12136 D37 0.67922 -0.00117 0.00000 0.02053 0.01978 0.69900 D38 0.13343 0.00458 0.00000 0.01420 0.01403 0.14746 D39 2.29840 0.00437 0.00000 -0.01437 -0.01510 2.28329 D40 -1.55160 0.00281 0.00000 0.03791 0.03769 -1.51391 Item Value Threshold Converged? Maximum Force 0.023966 0.000450 NO RMS Force 0.005769 0.000300 NO Maximum Displacement 0.395568 0.001800 NO RMS Displacement 0.098447 0.001200 NO Predicted change in Energy=-9.589768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394688 -1.282368 0.387768 2 1 0 -1.296125 -1.312584 -0.217380 3 6 0 0.114571 -0.072164 0.835195 4 1 0 -0.401006 0.841565 0.516870 5 1 0 1.189967 0.112880 0.890903 6 6 0 0.083420 -2.562115 0.866557 7 1 0 1.057406 -2.933887 0.483232 8 6 0 0.626260 -1.238103 2.959268 9 1 0 1.522182 -1.176765 3.573351 10 6 0 -0.243677 -0.195638 2.671691 11 1 0 -0.091383 0.762599 3.179570 12 1 0 -1.315147 -0.398330 2.567578 13 8 0 0.467953 -2.430882 2.383794 14 17 0 -1.144619 -3.822469 0.488190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086142 0.000000 3 C 1.387131 2.153281 0.000000 4 H 2.127862 2.445550 1.096381 0.000000 5 H 2.170483 3.072603 1.092621 1.789435 0.000000 6 C 1.447611 2.153924 2.490343 3.455717 2.894933 7 H 2.201183 2.942548 3.033525 4.047485 3.076778 8 C 2.767112 3.713786 2.476475 3.368323 2.533980 9 H 3.719339 4.725562 3.270934 4.136953 2.994842 10 C 2.533790 3.271383 1.875182 2.396622 2.306887 11 H 3.473908 4.158972 2.497066 2.681803 2.702219 12 H 2.525934 2.931248 2.269721 2.564839 3.057478 13 O 2.459137 3.335967 2.843694 3.866446 3.036570 14 Cl 2.650395 2.611572 3.971242 4.723028 4.593413 6 7 8 9 10 6 C 0.000000 7 H 1.110766 0.000000 8 C 2.535177 3.031885 0.000000 9 H 3.363921 3.585015 1.087905 0.000000 10 C 2.994280 3.739008 1.387885 2.212207 0.000000 11 H 4.053925 4.717410 2.136902 2.553387 1.095149 12 H 3.087301 4.050007 2.151209 3.109337 1.095432 13 O 1.570700 2.052463 1.333774 2.024661 2.363391 14 Cl 1.799926 2.374556 3.990136 4.861049 4.328195 11 12 13 14 11 H 0.000000 12 H 1.794405 0.000000 13 O 3.338328 2.710072 0.000000 14 Cl 5.419933 4.009696 2.851354 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 0.065897 -1.179010 0.176934 2 1 0 -0.504679 -1.910633 -0.387756 3 6 0 1.438201 -1.316338 0.325442 4 1 0 1.906602 -2.207754 -0.108180 5 1 0 1.944382 -1.051171 1.256725 6 6 0 -0.649198 0.023161 0.549764 7 1 0 -0.839060 0.206037 1.628796 8 6 0 1.569011 1.140281 0.041122 9 1 0 2.168085 1.860806 0.593834 10 6 0 2.052103 0.099569 -0.739752 11 1 0 3.131801 0.038147 -0.912471 12 1 0 1.510508 -0.193442 -1.645727 13 8 0 0.260021 1.271006 0.261146 14 17 0 -2.250229 0.028470 -0.272674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3529879 1.5027808 1.2486655 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 189.2324731486 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999190 0.023826 -0.002801 0.032302 Ang= 4.61 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) = 0.267768234712E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0012 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 0.001650421 -0.016030461 -0.005135252 2 1 -0.004724405 0.004697231 0.003603324 3 6 0.004612691 0.008561809 -0.001309413 4 1 -0.000558145 -0.000429751 0.002067498 5 1 -0.000212632 -0.001448477 0.001911869 6 6 0.005063946 0.025022746 -0.013742749 7 1 0.000611582 -0.001272576 0.008176538 8 6 -0.009148482 -0.017987571 -0.014438926 9 1 0.001056676 -0.000964801 -0.002628209 10 6 -0.004381016 0.010413757 0.007972014 11 1 0.000041951 -0.001705362 -0.004782999 12 1 0.000572710 0.001148375 -0.001251864 13 8 -0.001730653 -0.011849846 0.002993506 14 17 0.007145356 0.001844927 0.016564664 ------------------------------------------------------------------- Cartesian Forces: Max 0.025022746 RMS 0.007996873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029471609 RMS 0.008149495 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12554 -0.01739 0.00258 0.00833 0.01165 Eigenvalues --- 0.01544 0.01689 0.02022 0.02399 0.02626 Eigenvalues --- 0.02908 0.03079 0.03504 0.04508 0.04620 Eigenvalues --- 0.05023 0.05435 0.05914 0.06681 0.07694 Eigenvalues --- 0.10425 0.15555 0.19853 0.22787 0.24072 Eigenvalues --- 0.25795 0.27105 0.27483 0.27889 0.28191 Eigenvalues --- 0.28586 0.35046 0.42401 0.53029 0.62111 Eigenvalues --- 0.71001 Eigenvectors required to have negative eigenvalues: R8 R9 D36 R10 D11 1 0.46265 0.25864 0.22282 0.20248 0.19812 D4 D39 D33 A8 D21 1 0.17933 -0.17726 0.16837 -0.16199 0.15426 RFO step: Lambda0=2.116816650D-05 Lambda=-2.31643157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.08530371 RMS(Int)= 0.00895300 Iteration 2 RMS(Cart)= 0.00895417 RMS(Int)= 0.00087056 Iteration 3 RMS(Cart)= 0.00006891 RMS(Int)= 0.00086984 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00086984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05251 0.00178 0.00000 -0.00370 -0.00370 2.04881 R2 2.62130 0.00450 0.00000 0.01882 0.01905 2.64035 R3 2.73559 -0.01476 0.00000 -0.02799 -0.02799 2.70760 R4 5.22908 -0.01319 0.00000 0.02255 0.02235 5.25144 R5 4.78817 -0.00569 0.00000 0.03805 0.03765 4.82582 R6 2.07186 -0.00048 0.00000 -0.00289 -0.00278 2.06908 R7 2.06475 -0.00036 0.00000 -0.00312 -0.00312 2.06163 R8 3.54358 0.00340 0.00000 0.08764 0.08787 3.63145 R9 4.71877 -0.00183 0.00000 0.03816 0.03845 4.75722 R10 5.06787 -0.00046 0.00000 -0.04849 -0.04848 5.01940 R11 2.09904 -0.00186 0.00000 0.01857 0.01857 2.11762 R12 3.40137 -0.00965 0.00000 -0.02166 -0.02166 3.37971 R13 2.05584 -0.00067 0.00000 0.00639 0.00639 2.06223 R14 2.62272 0.01342 0.00000 0.00690 0.00692 2.62964 R15 2.52047 0.00951 0.00000 -0.02145 -0.02145 2.49902 R16 2.06953 -0.00053 0.00000 -0.00830 -0.00840 2.06113 R17 2.07007 -0.00065 0.00000 0.00094 0.00094 2.07101 A1 2.10445 -0.00179 0.00000 -0.02726 -0.02831 2.07614 A2 2.01949 0.02351 0.00000 0.08849 0.08588 2.10537 A3 2.53999 -0.00182 0.00000 0.07222 0.07229 2.61227 A4 2.16954 -0.00171 0.00000 0.05078 0.05125 2.22079 A5 2.14521 -0.02291 0.00000 -0.04533 -0.04607 2.09915 A6 1.10496 0.00776 0.00000 0.01921 0.01923 1.12419 A7 1.14277 -0.02947 0.00000 -0.04858 -0.04884 1.09393 A8 1.63218 -0.02308 0.00000 -0.04342 -0.04387 1.58831 A9 2.04970 0.00346 0.00000 0.01565 0.01409 2.06379 A10 2.12415 -0.00140 0.00000 0.02694 0.02666 2.15082 A11 2.17027 -0.00557 0.00000 -0.03030 -0.03084 2.13943 A12 1.91399 0.00023 0.00000 0.00347 0.00238 1.91638 A13 1.82284 0.00209 0.00000 -0.03556 -0.03548 1.78736 A14 1.72061 0.00088 0.00000 -0.01048 -0.01001 1.71060 A15 1.54749 0.00205 0.00000 -0.00068 0.00006 1.54755 A16 2.06162 0.00656 0.00000 -0.00096 -0.00264 2.05898 A17 1.90092 0.02771 0.00000 0.15763 0.15595 2.05687 A18 1.86643 -0.00937 0.00000 -0.06386 -0.06638 1.80005 A19 2.54867 -0.00044 0.00000 0.05549 0.05648 2.60514 A20 1.09386 0.00614 0.00000 0.04574 0.04555 1.13941 A21 2.20285 -0.00555 0.00000 -0.03835 -0.03796 2.16489 A22 1.97329 -0.00344 0.00000 -0.02076 -0.02232 1.95097 A23 2.10356 0.00896 0.00000 0.06362 0.06330 2.16687 A24 2.50074 -0.00078 0.00000 -0.02865 -0.02911 2.47162 A25 1.34557 0.00065 0.00000 -0.01142 -0.01187 1.33370 A26 1.70383 -0.00129 0.00000 -0.00332 -0.00338 1.70045 A27 1.67697 0.00190 0.00000 -0.00185 -0.00231 1.67466 A28 2.06458 0.00889 0.00000 0.04858 0.04912 2.11370 A29 2.08726 -0.00634 0.00000 -0.02019 -0.02020 2.06706 A30 1.91984 -0.00162 0.00000 -0.01207 -0.01277 1.90707 A31 1.10320 0.00310 0.00000 0.03132 0.03124 1.13444 D1 -0.04652 -0.00003 0.00000 0.15204 0.15083 0.10431 D2 -2.49054 -0.00377 0.00000 0.07893 0.07696 -2.41358 D3 1.82234 -0.00018 0.00000 0.08203 0.08048 1.90283 D4 -3.00113 0.00525 0.00000 0.03781 0.03967 -2.96146 D5 0.83803 0.00152 0.00000 -0.03531 -0.03420 0.80384 D6 -1.13227 0.00511 0.00000 -0.03221 -0.03067 -1.16294 D7 -2.50362 -0.00051 0.00000 0.05995 0.06021 -2.44341 D8 1.33554 -0.00425 0.00000 -0.01317 -0.01366 1.32188 D9 -0.63476 -0.00066 0.00000 -0.01007 -0.01014 -0.64489 D10 1.98758 0.01054 0.00000 -0.17495 -0.17670 1.81088 D11 -0.14458 -0.00509 0.00000 -0.22122 -0.22380 -0.36838 D12 -1.33259 0.00327 0.00000 -0.07655 -0.07523 -1.40782 D13 2.81844 -0.01237 0.00000 -0.12283 -0.12233 2.69611 D14 -1.82037 -0.00030 0.00000 -0.11507 -0.11416 -1.93453 D15 2.33065 -0.01594 0.00000 -0.16134 -0.16127 2.16939 D16 -2.00891 0.00427 0.00000 -0.09889 -0.09771 -2.10662 D17 2.14212 -0.01137 0.00000 -0.14517 -0.14482 1.99730 D18 -3.09020 -0.00321 0.00000 0.08500 0.08600 -3.00421 D19 1.60001 -0.00609 0.00000 0.08294 0.08301 1.68302 D20 -1.24222 0.00446 0.00000 0.05528 0.05571 -1.18651 D21 -2.83519 0.00158 0.00000 0.05323 0.05273 -2.78246 D22 1.44336 -0.00420 0.00000 0.01002 0.00952 1.45288 D23 -0.14961 -0.00707 0.00000 0.00797 0.00653 -0.14308 D24 -1.46197 0.00094 0.00000 0.12567 0.12549 -1.33648 D25 0.39227 -0.00103 0.00000 0.08586 0.08612 0.47840 D26 2.64626 -0.00924 0.00000 0.01831 0.01759 2.66385 D27 -1.78268 -0.01120 0.00000 -0.02150 -0.02177 -1.80445 D28 -2.98316 -0.00528 0.00000 -0.01073 -0.01054 -2.99370 D29 1.18788 0.00109 0.00000 0.01114 0.01141 1.19929 D30 -1.01142 -0.00417 0.00000 -0.02034 -0.02036 -1.03178 D31 -3.12356 0.00220 0.00000 0.00153 0.00158 -3.12198 D32 1.97351 -0.00159 0.00000 0.06379 0.06395 2.03746 D33 -0.11624 -0.00092 0.00000 0.07418 0.07374 -0.04251 D34 -2.53860 -0.00174 0.00000 0.05452 0.05431 -2.48428 D35 -1.07208 -0.00097 0.00000 0.00241 0.00317 -1.06891 D36 3.12136 -0.00030 0.00000 0.01280 0.01296 3.13432 D37 0.69900 -0.00112 0.00000 -0.00687 -0.00646 0.69254 D38 0.14746 -0.00305 0.00000 -0.04011 -0.03998 0.10748 D39 2.28329 0.00002 0.00000 -0.00145 -0.00210 2.28119 D40 -1.51391 -0.00157 0.00000 0.01039 0.01003 -1.50388 Item Value Threshold Converged? Maximum Force 0.029472 0.000450 NO RMS Force 0.008149 0.000300 NO Maximum Displacement 0.605444 0.001800 NO RMS Displacement 0.087830 0.001200 NO Predicted change in Energy=-1.466600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420501 -1.247220 0.346875 2 1 0 -1.271773 -1.213811 -0.323699 3 6 0 0.131240 -0.046156 0.799901 4 1 0 -0.377522 0.888108 0.540782 5 1 0 1.205668 0.127009 0.876271 6 6 0 0.073869 -2.499484 0.837124 7 1 0 1.014012 -2.907211 0.383670 8 6 0 0.595393 -1.293116 2.933063 9 1 0 1.454935 -1.250393 3.604084 10 6 0 -0.246757 -0.215470 2.676416 11 1 0 -0.105501 0.742214 3.178935 12 1 0 -1.319329 -0.407712 2.559375 13 8 0 0.474723 -2.481305 2.365213 14 17 0 -1.033343 -3.903716 0.808578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084182 0.000000 3 C 1.397213 2.143441 0.000000 4 H 2.144545 2.442350 1.094912 0.000000 5 H 2.193898 3.061934 1.090969 1.788384 0.000000 6 C 1.432798 2.193448 2.454280 3.430357 2.860239 7 H 2.194254 2.931345 3.022940 4.045429 3.079915 8 C 2.778941 3.754876 2.514105 3.380431 2.572855 9 H 3.758547 4.781606 3.326529 4.161119 3.065996 10 C 2.553714 3.323858 1.921681 2.407471 2.338237 11 H 3.475289 4.177879 2.517415 2.656150 2.720276 12 H 2.531367 2.994023 2.308814 2.576988 3.081294 13 O 2.529442 3.447758 2.915155 3.925279 3.091040 14 Cl 2.765089 2.928223 4.029528 4.843903 4.611344 6 7 8 9 10 6 C 0.000000 7 H 1.120594 0.000000 8 C 2.473919 3.046300 0.000000 9 H 3.335212 3.648358 1.091287 0.000000 10 C 2.950003 3.753890 1.391548 2.197133 0.000000 11 H 4.003106 4.731291 2.166627 2.566358 1.090705 12 H 3.046746 4.052859 2.142368 3.081894 1.095931 13 O 1.579896 2.097317 1.322425 2.002689 2.398206 14 Cl 1.788463 2.316297 3.739178 4.587647 4.208408 11 12 13 14 11 H 0.000000 12 H 1.783133 0.000000 13 O 3.374889 2.748837 0.000000 14 Cl 5.297561 3.920347 2.592418 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 0.219169 -1.303642 0.090711 2 1 0 -0.206192 -2.136475 -0.457839 3 6 0 1.603329 -1.250585 0.273716 4 1 0 2.221673 -2.001279 -0.229218 5 1 0 2.071224 -0.956317 1.214298 6 6 0 -0.610685 -0.225593 0.540226 7 1 0 -0.883145 -0.189778 1.626602 8 6 0 1.331542 1.242924 0.102637 9 1 0 1.827882 2.047147 0.648330 10 6 0 1.991325 0.342596 -0.728327 11 1 0 3.063853 0.424376 -0.908972 12 1 0 1.492831 0.021386 -1.649952 13 8 0 0.034386 1.204938 0.357097 14 17 0 -2.180665 0.018661 -0.280812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1756287 1.5826747 1.2889776 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 189.4703377132 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998298 -0.042960 0.002148 -0.039394 Ang= -6.69 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) = 0.233489826397E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0011 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 0.007412734 0.004183039 -0.002001439 2 1 -0.006261559 -0.003481478 0.008070679 3 6 -0.002914531 -0.001284876 -0.003103149 4 1 -0.000326014 -0.001447156 -0.000477234 5 1 -0.001314668 -0.003439080 0.003505523 6 6 0.010557167 -0.012189535 0.002113499 7 1 0.002337857 0.006690845 0.009128319 8 6 -0.004013208 0.003275858 0.004392419 9 1 0.002424279 0.000411025 -0.002308076 10 6 -0.003382521 -0.001966635 0.006241668 11 1 0.003082433 -0.003541296 -0.003116582 12 1 0.001344722 0.001930511 -0.003729421 13 8 -0.002342240 0.004406717 -0.016808828 14 17 -0.006604450 0.006452060 -0.001907379 ------------------------------------------------------------------- Cartesian Forces: Max 0.016808828 RMS 0.005341495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023168667 RMS 0.004690222 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12493 -0.00328 0.00266 0.00838 0.01171 Eigenvalues --- 0.01560 0.01674 0.02026 0.02404 0.02644 Eigenvalues --- 0.02943 0.03141 0.03520 0.04430 0.04665 Eigenvalues --- 0.05090 0.05657 0.05879 0.06793 0.07804 Eigenvalues --- 0.10686 0.16693 0.21290 0.24156 0.24286 Eigenvalues --- 0.26636 0.27129 0.27500 0.28092 0.28292 Eigenvalues --- 0.30788 0.35292 0.42486 0.53047 0.62178 Eigenvalues --- 0.71191 Eigenvectors required to have negative eigenvalues: R8 R9 D36 R10 D4 1 0.47181 0.26654 0.22652 0.19256 0.19002 D33 D39 D21 A8 D23 1 0.18378 -0.18090 0.16686 -0.16036 0.15852 RFO step: Lambda0=1.016534750D-03 Lambda=-9.30848459D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08020556 RMS(Int)= 0.01795125 Iteration 2 RMS(Cart)= 0.01596655 RMS(Int)= 0.00125679 Iteration 3 RMS(Cart)= 0.00032138 RMS(Int)= 0.00121499 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00121499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04881 -0.00018 0.00000 0.00529 0.00529 2.05409 R2 2.64035 -0.00411 0.00000 -0.00183 -0.00178 2.63857 R3 2.70760 0.00453 0.00000 -0.00038 -0.00038 2.70722 R4 5.25144 -0.01496 0.00000 -0.04255 -0.04287 5.20856 R5 4.82582 -0.00257 0.00000 -0.01046 -0.01133 4.81449 R6 2.06908 -0.00069 0.00000 -0.00302 -0.00302 2.06607 R7 2.06163 -0.00160 0.00000 0.00104 0.00104 2.06267 R8 3.63145 -0.00073 0.00000 -0.03260 -0.03233 3.59912 R9 4.75722 0.00026 0.00000 -0.04616 -0.04594 4.71128 R10 5.01940 0.00134 0.00000 0.00553 0.00580 5.02519 R11 2.11762 -0.00417 0.00000 -0.02049 -0.02049 2.09712 R12 3.37971 -0.00095 0.00000 -0.01232 -0.01232 3.36738 R13 2.06223 0.00051 0.00000 -0.00205 -0.00205 2.06018 R14 2.62964 -0.00403 0.00000 0.00427 0.00519 2.63484 R15 2.49902 0.00347 0.00000 -0.00046 -0.00046 2.49856 R16 2.06113 -0.00500 0.00000 -0.00211 -0.00214 2.05899 R17 2.07101 -0.00126 0.00000 -0.00418 -0.00418 2.06683 A1 2.07614 0.00091 0.00000 0.02130 0.02129 2.09742 A2 2.10537 0.00232 0.00000 -0.02378 -0.03116 2.07422 A3 2.61227 -0.00010 0.00000 -0.17846 -0.17916 2.43311 A4 2.22079 -0.00097 0.00000 -0.13178 -0.13045 2.09034 A5 2.09915 -0.00355 0.00000 -0.00729 -0.00953 2.08962 A6 1.12419 -0.00072 0.00000 0.00789 0.00809 1.13228 A7 1.09393 -0.00439 0.00000 0.01071 0.00992 1.10385 A8 1.58831 -0.00454 0.00000 0.02773 0.02587 1.61418 A9 2.06379 -0.00037 0.00000 0.00364 0.00350 2.06730 A10 2.15082 -0.00046 0.00000 -0.02728 -0.02704 2.12378 A11 2.13943 -0.00113 0.00000 0.02258 0.02102 2.16045 A12 1.91638 0.00169 0.00000 0.00912 0.00883 1.92521 A13 1.78736 -0.00063 0.00000 0.01285 0.01240 1.79976 A14 1.71060 -0.00132 0.00000 0.00300 0.00366 1.71426 A15 1.54755 -0.00029 0.00000 -0.01654 -0.01601 1.53154 A16 2.05898 0.00798 0.00000 0.03756 0.03716 2.09614 A17 2.05687 -0.02317 0.00000 -0.03541 -0.03582 2.02105 A18 1.80005 0.01183 0.00000 0.06044 0.05987 1.85992 A19 2.60514 -0.00225 0.00000 -0.10976 -0.10931 2.49583 A20 1.13941 -0.01479 0.00000 -0.01488 -0.01338 1.12602 A21 2.16489 -0.00061 0.00000 0.01132 0.00934 2.17423 A22 1.95097 0.01014 0.00000 0.02026 0.02084 1.97181 A23 2.16687 -0.00972 0.00000 -0.03354 -0.03434 2.13252 A24 2.47162 0.00228 0.00000 0.00388 0.00196 2.47358 A25 1.33370 -0.00102 0.00000 0.02250 0.02254 1.35625 A26 1.70045 -0.00598 0.00000 0.00415 0.00385 1.70430 A27 1.67466 -0.00147 0.00000 0.00015 -0.00009 1.67457 A28 2.11370 0.00129 0.00000 -0.02765 -0.02801 2.08569 A29 2.06706 0.00177 0.00000 0.01242 0.01299 2.08005 A30 1.90707 0.00004 0.00000 0.02104 0.02103 1.92810 A31 1.13444 -0.00165 0.00000 -0.00749 -0.00792 1.12652 D1 0.10431 -0.00129 0.00000 -0.21895 -0.22056 -0.11625 D2 -2.41358 -0.00345 0.00000 -0.19576 -0.19779 -2.61137 D3 1.90283 -0.00145 0.00000 -0.16604 -0.16734 1.73548 D4 -2.96146 0.00355 0.00000 -0.07143 -0.07039 -3.03185 D5 0.80384 0.00140 0.00000 -0.04824 -0.04762 0.75622 D6 -1.16294 0.00340 0.00000 -0.01851 -0.01717 -1.18012 D7 -2.44341 -0.00095 0.00000 -0.01633 -0.01554 -2.45895 D8 1.32188 -0.00310 0.00000 0.00686 0.00724 1.32912 D9 -0.64489 -0.00110 0.00000 0.03659 0.03768 -0.60721 D10 1.81088 0.00566 0.00000 0.38412 0.38243 2.19332 D11 -0.36838 0.00312 0.00000 0.29013 0.28826 -0.08012 D12 -1.40782 0.00066 0.00000 0.23609 0.23654 -1.17127 D13 2.69611 -0.00188 0.00000 0.14210 0.14237 2.83848 D14 -1.93453 0.00414 0.00000 0.18090 0.18135 -1.75318 D15 2.16939 0.00159 0.00000 0.08690 0.08718 2.25657 D16 -2.10662 0.00192 0.00000 0.21901 0.22015 -1.88647 D17 1.99730 -0.00062 0.00000 0.12502 0.12598 2.12328 D18 -3.00421 -0.00304 0.00000 -0.09759 -0.09626 -3.10047 D19 1.68302 0.00045 0.00000 -0.15916 -0.15723 1.52579 D20 -1.18651 -0.00243 0.00000 -0.03119 -0.03230 -1.21881 D21 -2.78246 0.00107 0.00000 -0.09276 -0.09327 -2.87573 D22 1.45288 -0.00047 0.00000 -0.08358 -0.08536 1.36752 D23 -0.14308 0.00302 0.00000 -0.14515 -0.14633 -0.28941 D24 -1.33648 -0.00158 0.00000 -0.24073 -0.23889 -1.57537 D25 0.47840 -0.00264 0.00000 -0.17865 -0.17648 0.30191 D26 2.66385 0.00039 0.00000 -0.14552 -0.14693 2.51692 D27 -1.80445 -0.00066 0.00000 -0.08344 -0.08452 -1.88897 D28 -2.99370 0.00012 0.00000 -0.02544 -0.02513 -3.01883 D29 1.19929 -0.00022 0.00000 -0.03903 -0.03922 1.16007 D30 -1.03178 0.00136 0.00000 -0.01183 -0.01160 -1.04338 D31 -3.12198 0.00101 0.00000 -0.02542 -0.02569 3.13552 D32 2.03746 -0.00039 0.00000 -0.11829 -0.11840 1.91906 D33 -0.04251 -0.00024 0.00000 -0.09525 -0.09549 -0.13800 D34 -2.48428 -0.00513 0.00000 -0.11278 -0.11310 -2.59738 D35 -1.06891 0.00683 0.00000 -0.04345 -0.04314 -1.11205 D36 3.13432 0.00698 0.00000 -0.02041 -0.02023 3.11408 D37 0.69254 0.00209 0.00000 -0.03794 -0.03784 0.65470 D38 0.10748 -0.00017 0.00000 0.07955 0.07963 0.18710 D39 2.28119 -0.00450 0.00000 -0.00136 -0.00165 2.27954 D40 -1.50388 0.00057 0.00000 0.01377 0.01372 -1.49016 Item Value Threshold Converged? Maximum Force 0.023169 0.000450 NO RMS Force 0.004690 0.000300 NO Maximum Displacement 0.377160 0.001800 NO RMS Displacement 0.088727 0.001200 NO Predicted change in Energy=-7.883103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434976 -1.261295 0.362409 2 1 0 -1.391286 -1.261431 -0.154309 3 6 0 0.124888 -0.060185 0.802246 4 1 0 -0.362648 0.876381 0.518540 5 1 0 1.205603 0.079354 0.865503 6 6 0 0.099560 -2.506480 0.827302 7 1 0 1.122423 -2.818441 0.530691 8 6 0 0.554077 -1.303830 2.934742 9 1 0 1.478031 -1.278372 3.512841 10 6 0 -0.242325 -0.191246 2.666482 11 1 0 -0.019501 0.757936 3.152862 12 1 0 -1.322958 -0.322190 2.560165 13 8 0 0.313477 -2.488025 2.398122 14 17 0 -0.949250 -3.930437 0.608993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086980 0.000000 3 C 1.396270 2.157955 0.000000 4 H 2.144591 2.465981 1.093315 0.000000 5 H 2.177600 3.095408 1.091520 1.793055 0.000000 6 C 1.432599 2.176311 2.446554 3.428224 2.812708 7 H 2.208736 3.035167 2.945640 3.982122 2.918259 8 C 2.756254 3.650818 2.505673 3.381086 2.572826 9 H 3.685798 4.656313 3.265318 4.122730 2.987647 10 C 2.547719 3.228354 1.904573 2.401658 2.326638 11 H 3.469372 4.110598 2.493104 2.659217 2.682045 12 H 2.549620 2.873188 2.292419 2.554800 3.070299 13 O 2.491822 3.305397 2.911493 3.912698 3.120295 14 Cl 2.729395 2.810982 4.021190 4.843324 4.559343 6 7 8 9 10 6 C 0.000000 7 H 1.109750 0.000000 8 C 2.468655 2.897676 0.000000 9 H 3.258919 3.375128 1.090200 0.000000 10 C 2.976538 3.650520 1.394296 2.204039 0.000000 11 H 4.009840 4.579328 2.151150 2.553181 1.089570 12 H 3.130095 4.041030 2.151090 3.109247 1.093718 13 O 1.585427 2.061763 1.322183 2.015451 2.378261 14 Cl 1.781942 2.352550 3.816827 4.621414 4.326032 11 12 13 14 11 H 0.000000 12 H 1.793589 0.000000 13 O 3.349144 2.719379 0.000000 14 Cl 5.414475 4.119002 2.622216 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 0.178901 -1.260022 0.049044 2 1 0 -0.253895 -1.949598 -0.671162 3 6 0 1.552888 -1.275146 0.297043 4 1 0 2.156429 -2.062439 -0.162572 5 1 0 1.962525 -1.004138 1.271809 6 6 0 -0.616724 -0.167534 0.524216 7 1 0 -0.762673 -0.018059 1.614125 8 6 0 1.384281 1.217913 0.110966 9 1 0 1.855725 1.940400 0.777515 10 6 0 2.075640 0.285449 -0.661430 11 1 0 3.162597 0.335665 -0.717694 12 1 0 1.656847 -0.026263 -1.622506 13 8 0 0.064631 1.225043 0.192460 14 17 0 -2.220266 0.010596 -0.232249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793524 1.5496468 1.2631189 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 189.6649935921 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.009505 0.002449 0.009049 Ang= 1.53 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) = 0.171777375104E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0008 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 0.002185273 -0.003782188 0.000037200 2 1 -0.001691898 -0.000132320 0.003696903 3 6 0.000126813 0.000234150 -0.002014251 4 1 -0.000832043 -0.000752966 0.001155344 5 1 -0.000575429 -0.001431506 0.001350373 6 6 0.003154944 -0.003095345 -0.003189423 7 1 0.000920029 0.003043041 0.003432312 8 6 -0.003024771 -0.002594903 -0.000747710 9 1 0.000142263 0.000408681 -0.000325773 10 6 -0.001334399 0.000937866 0.003647597 11 1 0.001078478 -0.001337085 -0.002912812 12 1 0.000514892 0.001019658 -0.001354905 13 8 0.001420904 0.002690290 -0.003002952 14 17 -0.002085057 0.004792627 0.000228096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792627 RMS 0.002132899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009507521 RMS 0.001605344 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12362 0.00160 0.00417 0.00709 0.01171 Eigenvalues --- 0.01498 0.01792 0.01948 0.02406 0.02552 Eigenvalues --- 0.02869 0.03087 0.03563 0.04464 0.04609 Eigenvalues --- 0.05097 0.05697 0.05819 0.06939 0.07801 Eigenvalues --- 0.10508 0.17157 0.21366 0.24144 0.24388 Eigenvalues --- 0.26776 0.27142 0.27501 0.28110 0.28375 Eigenvalues --- 0.31241 0.35811 0.42816 0.54200 0.62370 Eigenvalues --- 0.72262 Eigenvectors required to have negative eigenvalues: R8 R9 D36 R10 D4 1 0.47494 0.25711 0.22934 0.20371 0.18470 D39 D11 D33 D16 A8 1 -0.18163 0.17961 0.17794 -0.17361 -0.16475 RFO step: Lambda0=2.285112896D-05 Lambda=-2.69863273D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.04179503 RMS(Int)= 0.00165910 Iteration 2 RMS(Cart)= 0.00152305 RMS(Int)= 0.00050158 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00050158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 -0.00027 0.00000 0.00071 0.00071 2.05480 R2 2.63857 -0.00140 0.00000 0.00278 0.00261 2.64117 R3 2.70722 -0.00322 0.00000 -0.01280 -0.01280 2.69442 R4 5.20856 -0.00383 0.00000 -0.01540 -0.01524 5.19333 R5 4.81449 -0.00051 0.00000 0.00275 0.00263 4.81712 R6 2.06607 -0.00033 0.00000 -0.00529 -0.00523 2.06084 R7 2.06267 -0.00067 0.00000 -0.00269 -0.00269 2.05998 R8 3.59912 0.00009 0.00000 0.02286 0.02276 3.62188 R9 4.71128 -0.00029 0.00000 -0.07935 -0.07974 4.63154 R10 5.02519 -0.00059 0.00000 -0.20650 -0.20617 4.81902 R11 2.09712 -0.00092 0.00000 -0.01043 -0.01043 2.08669 R12 3.36738 -0.00263 0.00000 -0.02527 -0.02527 3.34211 R13 2.06018 -0.00004 0.00000 0.00233 0.00233 2.06251 R14 2.63484 -0.00024 0.00000 0.00021 0.00032 2.63516 R15 2.49856 -0.00145 0.00000 -0.01366 -0.01366 2.48490 R16 2.05899 -0.00180 0.00000 -0.01427 -0.01407 2.04492 R17 2.06683 -0.00050 0.00000 -0.00261 -0.00261 2.06421 A1 2.09742 -0.00010 0.00000 -0.00169 -0.00229 2.09514 A2 2.07422 0.00053 0.00000 0.01118 0.01107 2.08529 A3 2.43311 -0.00062 0.00000 -0.09601 -0.09631 2.33680 A4 2.09034 -0.00077 0.00000 -0.08352 -0.08377 2.00658 A5 2.08962 -0.00072 0.00000 -0.01984 -0.02058 2.06904 A6 1.13228 0.00017 0.00000 0.00380 0.00389 1.13616 A7 1.10385 -0.00113 0.00000 0.00827 0.00938 1.11323 A8 1.61418 -0.00088 0.00000 0.01525 0.01592 1.63010 A9 2.06730 0.00002 0.00000 0.02824 0.02750 2.09480 A10 2.12378 -0.00052 0.00000 -0.01215 -0.01239 2.11139 A11 2.16045 -0.00026 0.00000 0.00362 0.00303 2.16348 A12 1.92521 0.00089 0.00000 0.01869 0.01815 1.94336 A13 1.79976 -0.00052 0.00000 -0.05533 -0.05491 1.74485 A14 1.71426 -0.00035 0.00000 0.00429 0.00404 1.71829 A15 1.53154 0.00005 0.00000 0.00756 0.00796 1.53949 A16 2.09614 0.00250 0.00000 0.00794 0.00796 2.10410 A17 2.02105 -0.00951 0.00000 -0.04347 -0.04344 1.97761 A18 1.85992 0.00610 0.00000 0.06698 0.06702 1.92694 A19 2.49583 -0.00040 0.00000 -0.01577 -0.01622 2.47961 A20 1.12602 -0.00275 0.00000 0.00266 0.00310 1.12912 A21 2.17423 -0.00052 0.00000 -0.02291 -0.02365 2.15059 A22 1.97181 0.00143 0.00000 0.01769 0.01788 1.98969 A23 2.13252 -0.00108 0.00000 0.00427 0.00475 2.13727 A24 2.47358 0.00032 0.00000 -0.06067 -0.06002 2.41356 A25 1.35625 -0.00030 0.00000 -0.00847 -0.00853 1.34772 A26 1.70430 -0.00146 0.00000 -0.01122 -0.01098 1.69332 A27 1.67457 -0.00065 0.00000 -0.00822 -0.00843 1.66614 A28 2.08569 0.00073 0.00000 0.03285 0.03117 2.11686 A29 2.08005 0.00026 0.00000 0.00897 0.00869 2.08874 A30 1.92810 -0.00002 0.00000 0.00835 0.00687 1.93497 A31 1.12652 -0.00023 0.00000 0.05679 0.05641 1.18293 D1 -0.11625 -0.00047 0.00000 -0.05157 -0.05131 -0.16757 D2 -2.61137 -0.00146 0.00000 -0.11882 -0.11913 -2.73050 D3 1.73548 -0.00080 0.00000 -0.12201 -0.12209 1.61339 D4 -3.03185 0.00097 0.00000 -0.00050 0.00008 -3.03177 D5 0.75622 -0.00002 0.00000 -0.06775 -0.06773 0.68849 D6 -1.18012 0.00064 0.00000 -0.07093 -0.07069 -1.25081 D7 -2.45895 0.00018 0.00000 0.05832 0.05889 -2.40006 D8 1.32912 -0.00081 0.00000 -0.00893 -0.00892 1.32020 D9 -0.60721 -0.00015 0.00000 -0.01212 -0.01188 -0.61910 D10 2.19332 0.00209 0.00000 0.17501 0.17524 2.36856 D11 -0.08012 0.00055 0.00000 0.10890 0.10914 0.02902 D12 -1.17127 0.00059 0.00000 0.12302 0.12245 -1.04882 D13 2.83848 -0.00095 0.00000 0.05691 0.05635 2.89483 D14 -1.75318 0.00097 0.00000 0.06461 0.06455 -1.68863 D15 2.25657 -0.00057 0.00000 -0.00150 -0.00155 2.25502 D16 -1.88647 0.00075 0.00000 0.08830 0.08868 -1.79779 D17 2.12328 -0.00079 0.00000 0.02219 0.02258 2.14586 D18 -3.10047 -0.00036 0.00000 0.03255 0.03155 -3.06892 D19 1.52579 0.00061 0.00000 -0.00672 -0.00787 1.51792 D20 -1.21881 -0.00026 0.00000 0.04533 0.04569 -1.17312 D21 -2.87573 0.00072 0.00000 0.00606 0.00626 -2.86947 D22 1.36752 -0.00011 0.00000 -0.01567 -0.01558 1.35193 D23 -0.28941 0.00087 0.00000 -0.05494 -0.05501 -0.34441 D24 -1.57537 -0.00067 0.00000 -0.06267 -0.06143 -1.63680 D25 0.30191 -0.00102 0.00000 -0.07025 -0.06910 0.23281 D26 2.51692 -0.00032 0.00000 -0.04917 -0.04958 2.46734 D27 -1.88897 -0.00066 0.00000 -0.05675 -0.05726 -1.94623 D28 -3.01883 -0.00054 0.00000 0.01349 0.01376 -3.00507 D29 1.16007 -0.00037 0.00000 0.00830 0.00872 1.16878 D30 -1.04338 0.00016 0.00000 0.02042 0.02037 -1.02301 D31 3.13552 0.00033 0.00000 0.01523 0.01533 -3.13234 D32 1.91906 0.00033 0.00000 -0.02240 -0.02240 1.89665 D33 -0.13800 0.00030 0.00000 0.04601 0.04659 -0.09141 D34 -2.59738 -0.00124 0.00000 -0.03650 -0.03679 -2.63417 D35 -1.11205 0.00224 0.00000 -0.01232 -0.01208 -1.12413 D36 3.11408 0.00221 0.00000 0.05609 0.05691 -3.11219 D37 0.65470 0.00067 0.00000 -0.02642 -0.02647 0.62823 D38 0.18710 0.00026 0.00000 0.00282 0.00282 0.18992 D39 2.27954 -0.00087 0.00000 -0.03796 -0.03902 2.24053 D40 -1.49016 0.00062 0.00000 0.03718 0.03741 -1.45275 Item Value Threshold Converged? Maximum Force 0.009508 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.193206 0.001800 NO RMS Displacement 0.041856 0.001200 NO Predicted change in Energy=-1.654075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450144 -1.277965 0.370740 2 1 0 -1.451925 -1.274775 -0.052069 3 6 0 0.134823 -0.081016 0.793295 4 1 0 -0.341551 0.871620 0.559097 5 1 0 1.218155 0.022136 0.856995 6 6 0 0.122838 -2.508091 0.808308 7 1 0 1.169339 -2.759237 0.561154 8 6 0 0.534995 -1.313801 2.936040 9 1 0 1.468081 -1.270653 3.500589 10 6 0 -0.248301 -0.191696 2.667967 11 1 0 -0.004402 0.776577 3.085040 12 1 0 -1.328262 -0.302393 2.547042 13 8 0 0.278694 -2.493966 2.415829 14 17 0 -0.927226 -3.905001 0.536559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087356 0.000000 3 C 1.397650 2.158117 0.000000 4 H 2.160552 2.492682 1.090549 0.000000 5 H 2.170236 3.104464 1.090095 1.800847 0.000000 6 C 1.425828 2.177428 2.427151 3.420557 2.757560 7 H 2.202987 3.074198 2.880448 3.932673 2.797488 8 C 2.748189 3.588616 2.504247 3.345782 2.563955 9 H 3.670911 4.598676 3.243802 4.064046 2.953363 10 C 2.549111 3.165495 1.916619 2.363614 2.340051 11 H 3.433257 4.018062 2.450907 2.550116 2.651041 12 H 2.541480 2.777804 2.294614 2.510743 3.073405 13 O 2.488424 3.251459 2.911296 3.893498 3.105370 14 Cl 2.675149 2.745884 3.977024 4.812445 4.486395 6 7 8 9 10 6 C 0.000000 7 H 1.104230 0.000000 8 C 2.474560 2.851625 0.000000 9 H 3.254122 3.308385 1.091433 0.000000 10 C 2.993620 3.611181 1.394466 2.191660 0.000000 11 H 3.998593 4.499962 2.163985 2.555785 1.082123 12 H 3.161328 4.027139 2.155457 3.109070 1.092334 13 O 1.615121 2.074473 1.314952 2.021841 2.375236 14 Cl 1.768569 2.389344 3.822292 4.632791 4.335028 11 12 13 14 11 H 0.000000 12 H 1.790593 0.000000 13 O 3.350290 2.720758 0.000000 14 Cl 5.409578 4.145076 2.641385 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 0.139346 -1.237045 0.025771 2 1 0 -0.270213 -1.848011 -0.775056 3 6 0 1.504785 -1.291505 0.319088 4 1 0 2.132129 -2.054560 -0.142955 5 1 0 1.878309 -1.014277 1.304953 6 6 0 -0.624717 -0.147692 0.538122 7 1 0 -0.700066 0.022294 1.626585 8 6 0 1.403999 1.201573 0.105409 9 1 0 1.896745 1.893853 0.790373 10 6 0 2.093570 0.253713 -0.649964 11 1 0 3.175032 0.216006 -0.652834 12 1 0 1.690504 -0.067666 -1.613004 13 8 0 0.090659 1.247734 0.151292 14 17 0 -2.213507 0.011542 -0.222291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4089711 1.5567554 1.2697060 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 189.9004834474 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.003972 0.001091 0.006243 Ang= 0.86 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) = 0.162050228498E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0007 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 0.003544621 0.004219974 0.000938215 2 1 -0.000438804 0.000048573 0.001355113 3 6 -0.001745910 -0.000555395 0.001170159 4 1 -0.000707252 -0.000788447 -0.001946306 5 1 0.000171518 -0.000105119 -0.000180987 6 6 -0.001295977 -0.000976837 -0.002904321 7 1 0.000095116 -0.000523990 0.002645538 8 6 -0.000576639 -0.000053352 0.002783316 9 1 0.000219346 -0.000611037 -0.000307696 10 6 -0.001878549 0.000108783 -0.003276847 11 1 0.001669395 -0.000285293 0.002194085 12 1 -0.000009450 0.000246621 0.000249471 13 8 0.000827900 0.001141443 -0.004159019 14 17 0.000124685 -0.001865922 0.001439278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219974 RMS 0.001668199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003942286 RMS 0.001098179 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12205 0.00101 0.00499 0.00679 0.01180 Eigenvalues --- 0.01366 0.01817 0.01930 0.02458 0.02505 Eigenvalues --- 0.03035 0.03126 0.03592 0.04510 0.04646 Eigenvalues --- 0.05183 0.05756 0.05938 0.07047 0.07924 Eigenvalues --- 0.10548 0.17510 0.21548 0.24234 0.24536 Eigenvalues --- 0.26723 0.27131 0.27514 0.28132 0.28420 Eigenvalues --- 0.31235 0.35362 0.42986 0.54245 0.62349 Eigenvalues --- 0.72342 Eigenvectors required to have negative eigenvalues: R8 R9 R10 D36 D11 1 -0.47656 -0.26096 -0.23268 -0.22304 -0.20822 D39 D4 D16 A8 D33 1 0.18794 -0.17244 0.16812 0.15931 -0.15898 RFO step: Lambda0=2.571769887D-05 Lambda=-1.04290030D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03937238 RMS(Int)= 0.00149427 Iteration 2 RMS(Cart)= 0.00121394 RMS(Int)= 0.00054362 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00054362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05480 -0.00012 0.00000 0.00363 0.00363 2.05843 R2 2.64117 -0.00108 0.00000 -0.00738 -0.00721 2.63396 R3 2.69442 0.00283 0.00000 0.00235 0.00235 2.69677 R4 5.19333 -0.00277 0.00000 -0.01490 -0.01446 5.17887 R5 4.81712 -0.00158 0.00000 -0.01873 -0.01918 4.79794 R6 2.06084 -0.00031 0.00000 0.00106 0.00136 2.06220 R7 2.05998 0.00015 0.00000 -0.00035 -0.00035 2.05963 R8 3.62188 -0.00064 0.00000 -0.03568 -0.03713 3.58475 R9 4.63154 0.00055 0.00000 -0.01586 -0.01599 4.61555 R10 4.81902 0.00170 0.00000 0.06778 0.06859 4.88761 R11 2.08669 -0.00038 0.00000 -0.00204 -0.00204 2.08466 R12 3.34211 0.00118 0.00000 0.00534 0.00534 3.34745 R13 2.06251 0.00000 0.00000 -0.00035 -0.00035 2.06216 R14 2.63516 0.00073 0.00000 0.00307 0.00343 2.63858 R15 2.48490 0.00046 0.00000 0.00470 0.00470 2.48960 R16 2.04492 -0.00012 0.00000 0.00619 0.00607 2.05098 R17 2.06421 -0.00004 0.00000 -0.00390 -0.00390 2.06031 A1 2.09514 -0.00020 0.00000 -0.00354 -0.00319 2.09195 A2 2.08529 0.00026 0.00000 -0.01899 -0.01924 2.06605 A3 2.33680 0.00010 0.00000 -0.02868 -0.02903 2.30777 A4 2.00658 -0.00037 0.00000 -0.00549 -0.00522 2.00136 A5 2.06904 -0.00038 0.00000 0.01849 0.01825 2.08729 A6 1.13616 0.00024 0.00000 0.01653 0.01576 1.15192 A7 1.11323 -0.00128 0.00000 0.00527 0.00583 1.11906 A8 1.63010 -0.00098 0.00000 0.01196 0.01216 1.64226 A9 2.09480 -0.00049 0.00000 -0.02102 -0.02096 2.07384 A10 2.11139 0.00005 0.00000 0.00413 0.00429 2.11568 A11 2.16348 -0.00031 0.00000 0.01784 0.01631 2.17978 A12 1.94336 0.00034 0.00000 0.01318 0.01322 1.95657 A13 1.74485 0.00028 0.00000 0.01283 0.01250 1.75736 A14 1.71829 0.00011 0.00000 -0.01417 -0.01458 1.70371 A15 1.53949 0.00002 0.00000 -0.04756 -0.04702 1.49247 A16 2.10410 0.00173 0.00000 0.02245 0.02146 2.12556 A17 1.97761 0.00394 0.00000 0.03551 0.03448 2.01209 A18 1.92694 -0.00267 0.00000 -0.00502 -0.00631 1.92062 A19 2.47961 -0.00007 0.00000 -0.00592 -0.00615 2.47346 A20 1.12912 -0.00298 0.00000 -0.00139 -0.00107 1.12806 A21 2.15059 0.00050 0.00000 -0.00055 -0.00027 2.15031 A22 1.98969 0.00144 0.00000 -0.00239 -0.00257 1.98712 A23 2.13727 -0.00213 0.00000 0.00131 0.00110 2.13837 A24 2.41356 0.00080 0.00000 0.01976 0.01786 2.43142 A25 1.34772 -0.00014 0.00000 0.01512 0.01514 1.36285 A26 1.69332 -0.00090 0.00000 0.02879 0.02868 1.72200 A27 1.66614 -0.00018 0.00000 -0.02043 -0.02122 1.64493 A28 2.11686 -0.00035 0.00000 -0.04487 -0.04395 2.07291 A29 2.08874 0.00033 0.00000 0.01958 0.01962 2.10835 A30 1.93497 0.00023 0.00000 0.01677 0.01604 1.95102 A31 1.18293 -0.00090 0.00000 -0.03512 -0.03622 1.14671 D1 -0.16757 -0.00034 0.00000 -0.02212 -0.02185 -0.18942 D2 -2.73050 -0.00024 0.00000 -0.01886 -0.01915 -2.74965 D3 1.61339 -0.00004 0.00000 0.03274 0.03295 1.64634 D4 -3.03177 0.00092 0.00000 -0.00286 -0.00234 -3.03411 D5 0.68849 0.00102 0.00000 0.00040 0.00036 0.68885 D6 -1.25081 0.00122 0.00000 0.05199 0.05246 -1.19835 D7 -2.40006 -0.00057 0.00000 0.00462 0.00548 -2.39457 D8 1.32020 -0.00047 0.00000 0.00788 0.00819 1.32839 D9 -0.61910 -0.00027 0.00000 0.05948 0.06029 -0.55881 D10 2.36856 0.00200 0.00000 0.10712 0.10721 2.47577 D11 0.02902 -0.00050 0.00000 0.04516 0.04489 0.07392 D12 -1.04882 0.00067 0.00000 0.09044 0.09048 -0.95835 D13 2.89483 -0.00182 0.00000 0.02848 0.02816 2.92299 D14 -1.68863 0.00164 0.00000 0.07905 0.07924 -1.60939 D15 2.25502 -0.00086 0.00000 0.01709 0.01692 2.27194 D16 -1.79779 0.00096 0.00000 0.10092 0.10131 -1.69648 D17 2.14586 -0.00153 0.00000 0.03896 0.03899 2.18485 D18 -3.06892 -0.00070 0.00000 -0.05636 -0.05580 -3.12472 D19 1.51792 0.00059 0.00000 -0.05254 -0.05220 1.46572 D20 -1.17312 -0.00078 0.00000 -0.04236 -0.04247 -1.21559 D21 -2.86947 0.00050 0.00000 -0.03854 -0.03888 -2.90834 D22 1.35193 0.00007 0.00000 -0.04064 -0.04079 1.31114 D23 -0.34441 0.00135 0.00000 -0.03682 -0.03719 -0.38160 D24 -1.63680 -0.00041 0.00000 -0.11745 -0.11779 -1.75459 D25 0.23281 -0.00013 0.00000 -0.07336 -0.07353 0.15928 D26 2.46734 0.00003 0.00000 -0.10029 -0.10056 2.36678 D27 -1.94623 0.00031 0.00000 -0.05620 -0.05630 -2.00253 D28 -3.00507 -0.00034 0.00000 -0.06689 -0.06687 -3.07194 D29 1.16878 -0.00047 0.00000 -0.08818 -0.08775 1.08103 D30 -1.02301 0.00011 0.00000 -0.05371 -0.05396 -1.07697 D31 -3.13234 -0.00003 0.00000 -0.07500 -0.07484 3.07600 D32 1.89665 0.00005 0.00000 0.00542 0.00572 1.90237 D33 -0.09141 -0.00014 0.00000 -0.00713 -0.00705 -0.09846 D34 -2.63417 -0.00062 0.00000 0.00328 0.00315 -2.63102 D35 -1.12413 0.00202 0.00000 0.02292 0.02327 -1.10086 D36 -3.11219 0.00182 0.00000 0.01037 0.01050 -3.10169 D37 0.62823 0.00134 0.00000 0.02077 0.02070 0.64894 D38 0.18992 0.00038 0.00000 0.09813 0.09729 0.28721 D39 2.24053 -0.00053 0.00000 0.05235 0.05099 2.29151 D40 -1.45275 -0.00004 0.00000 0.04590 0.04503 -1.40772 Item Value Threshold Converged? Maximum Force 0.003942 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.170573 0.001800 NO RMS Displacement 0.039349 0.001200 NO Predicted change in Energy=-5.846592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453021 -1.273660 0.373682 2 1 0 -1.465764 -1.284881 -0.027248 3 6 0 0.114499 -0.071246 0.791884 4 1 0 -0.393185 0.863270 0.547337 5 1 0 1.195717 0.052716 0.851038 6 6 0 0.123174 -2.509231 0.795455 7 1 0 1.188000 -2.741894 0.625279 8 6 0 0.513581 -1.329464 2.937492 9 1 0 1.447765 -1.313615 3.501288 10 6 0 -0.228241 -0.180918 2.654408 11 1 0 0.085861 0.763601 3.087043 12 1 0 -1.310740 -0.230961 2.534504 13 8 0 0.225097 -2.504996 2.417347 14 17 0 -0.867631 -3.946981 0.497079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089274 0.000000 3 C 1.393833 2.154325 0.000000 4 H 2.144810 2.468831 1.091268 0.000000 5 H 2.169212 3.105484 1.089908 1.809376 0.000000 6 C 1.427070 2.168086 2.438003 3.420812 2.777951 7 H 2.216295 3.096957 2.883145 3.937440 2.803725 8 C 2.740540 3.565035 2.519129 3.367959 2.594036 9 H 3.660124 4.576029 3.265264 4.105332 2.992359 10 C 2.538961 3.153010 1.896969 2.357389 2.309629 11 H 3.435572 4.037651 2.442446 2.586411 2.595545 12 H 2.547952 2.774410 2.256887 2.447056 3.032632 13 O 2.480444 3.213057 2.928737 3.901849 3.152352 14 Cl 2.708093 2.778391 4.009090 4.833854 4.514451 6 7 8 9 10 6 C 0.000000 7 H 1.103153 0.000000 8 C 2.476407 2.792155 0.000000 9 H 3.241230 3.221628 1.091246 0.000000 10 C 3.000041 3.561138 1.396279 2.192990 0.000000 11 H 3.995522 4.423063 2.141549 2.518175 1.085333 12 H 3.204827 4.024131 2.167315 3.117076 1.090269 13 O 1.625098 2.048124 1.317440 2.022185 2.379717 14 Cl 1.771397 2.386271 3.835982 4.617461 4.387040 11 12 13 14 11 H 0.000000 12 H 1.801374 0.000000 13 O 3.339402 2.746590 0.000000 14 Cl 5.459546 4.261015 2.638334 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 0.164750 -1.233375 0.006237 2 1 0 -0.232487 -1.820205 -0.821018 3 6 0 1.524270 -1.291118 0.308135 4 1 0 2.137604 -2.055911 -0.171220 5 1 0 1.894336 -1.030620 1.299644 6 6 0 -0.626097 -0.161797 0.518888 7 1 0 -0.669746 0.063644 1.597878 8 6 0 1.389536 1.216235 0.105557 9 1 0 1.841245 1.920314 0.806306 10 6 0 2.124855 0.262041 -0.600428 11 1 0 3.207211 0.272874 -0.520828 12 1 0 1.794621 -0.084631 -1.579943 13 8 0 0.072408 1.243674 0.097361 14 17 0 -2.236231 0.001955 -0.201179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4690367 1.5383636 1.2505923 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 189.7351001411 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000046 0.001227 -0.003589 Ang= 0.43 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) = 0.159610938806E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0007 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 -0.000262408 -0.010436548 -0.001677023 2 1 0.000196632 0.000279750 0.000398511 3 6 0.001360931 0.002716161 0.005909801 4 1 0.000480515 0.000408242 -0.001524571 5 1 0.000615572 0.000323705 -0.001813421 6 6 -0.001446424 0.001377634 -0.001989482 7 1 0.000010574 0.000111912 -0.001111614 8 6 -0.001449758 -0.008496706 -0.000632241 9 1 -0.000117175 -0.000198781 0.000307926 10 6 0.000074362 0.003050379 -0.003738744 11 1 -0.000708243 0.000643824 0.001180066 12 1 -0.000858788 -0.000547405 0.002415631 13 8 0.001402837 0.007535864 0.001710649 14 17 0.000701373 0.003231970 0.000564515 ------------------------------------------------------------------- Cartesian Forces: Max 0.010436548 RMS 0.002895717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007706710 RMS 0.001320209 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12458 -0.00242 0.00264 0.00756 0.01178 Eigenvalues --- 0.01351 0.01855 0.02018 0.02393 0.02585 Eigenvalues --- 0.03072 0.03122 0.03643 0.04552 0.04635 Eigenvalues --- 0.05204 0.05800 0.06394 0.07044 0.07936 Eigenvalues --- 0.10658 0.17631 0.21607 0.24225 0.24563 Eigenvalues --- 0.26708 0.27136 0.27510 0.28144 0.28431 Eigenvalues --- 0.31385 0.35455 0.43069 0.54610 0.62426 Eigenvalues --- 0.72441 Eigenvectors required to have negative eigenvalues: R8 R9 R10 D36 D11 1 -0.48148 -0.26897 -0.24300 -0.20782 -0.19964 D39 D16 D4 A8 A11 1 0.19318 0.19263 -0.16237 0.16186 0.15477 RFO step: Lambda0=1.150246665D-04 Lambda=-2.72832089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07431399 RMS(Int)= 0.00533626 Iteration 2 RMS(Cart)= 0.00483531 RMS(Int)= 0.00195075 Iteration 3 RMS(Cart)= 0.00001348 RMS(Int)= 0.00195066 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00195066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05843 -0.00033 0.00000 -0.00278 -0.00278 2.05565 R2 2.63396 0.00432 0.00000 0.02583 0.02699 2.66095 R3 2.69677 -0.00513 0.00000 -0.01844 -0.01844 2.67833 R4 5.17887 0.00025 0.00000 -0.01466 -0.01331 5.16556 R5 4.79794 0.00166 0.00000 0.05596 0.05368 4.85162 R6 2.06220 0.00049 0.00000 0.00113 0.00237 2.06457 R7 2.05963 0.00055 0.00000 -0.00503 -0.00503 2.05460 R8 3.58475 -0.00067 0.00000 -0.02208 -0.02666 3.55809 R9 4.61555 -0.00003 0.00000 -0.01967 -0.02079 4.59477 R10 4.88761 0.00034 0.00000 0.07594 0.07932 4.96692 R11 2.08466 0.00016 0.00000 -0.00006 -0.00006 2.08459 R12 3.34745 -0.00311 0.00000 -0.00898 -0.00898 3.33847 R13 2.06216 0.00006 0.00000 0.00851 0.00851 2.07067 R14 2.63858 0.00175 0.00000 0.00987 0.01162 2.65021 R15 2.48960 -0.00771 0.00000 -0.02941 -0.02941 2.46019 R16 2.05098 0.00075 0.00000 0.00200 0.00127 2.05226 R17 2.06031 0.00061 0.00000 -0.00194 -0.00194 2.05837 A1 2.09195 -0.00029 0.00000 -0.02073 -0.01896 2.07298 A2 2.06605 -0.00032 0.00000 0.02207 0.02114 2.08719 A3 2.30777 -0.00036 0.00000 0.02143 0.02030 2.32807 A4 2.00136 -0.00049 0.00000 0.05460 0.05396 2.05531 A5 2.08729 0.00067 0.00000 0.00764 0.00607 2.09335 A6 1.15192 -0.00015 0.00000 0.02806 0.02430 1.17622 A7 1.11906 0.00099 0.00000 -0.01701 -0.01397 1.10509 A8 1.64226 0.00132 0.00000 -0.00640 -0.00608 1.63618 A9 2.07384 0.00009 0.00000 -0.04461 -0.04323 2.03061 A10 2.11568 -0.00031 0.00000 0.02029 0.01999 2.13567 A11 2.17978 -0.00019 0.00000 0.03894 0.03410 2.21389 A12 1.95657 -0.00031 0.00000 0.00977 0.00959 1.96616 A13 1.75736 0.00020 0.00000 -0.01135 -0.01289 1.74447 A14 1.70371 0.00117 0.00000 0.00797 0.00622 1.70993 A15 1.49247 0.00099 0.00000 -0.05814 -0.05652 1.43595 A16 2.12556 0.00003 0.00000 -0.02423 -0.02573 2.09984 A17 2.01209 -0.00245 0.00000 -0.05052 -0.05212 1.95997 A18 1.92062 0.00167 0.00000 0.01609 0.01393 1.93455 A19 2.47346 0.00022 0.00000 0.08783 0.08825 2.56171 A20 1.12806 -0.00137 0.00000 -0.02668 -0.02296 1.10510 A21 2.15031 -0.00038 0.00000 -0.03579 -0.03699 2.11333 A22 1.98712 0.00092 0.00000 0.00021 0.00153 1.98864 A23 2.13837 -0.00060 0.00000 0.03965 0.03887 2.17724 A24 2.43142 0.00092 0.00000 0.00579 0.00053 2.43195 A25 1.36285 0.00046 0.00000 0.08826 0.08865 1.45150 A26 1.72200 -0.00016 0.00000 0.03846 0.03612 1.75812 A27 1.64493 0.00100 0.00000 0.00975 0.00769 1.65262 A28 2.07291 0.00037 0.00000 -0.02212 -0.02187 2.05104 A29 2.10835 -0.00066 0.00000 0.01924 0.02010 2.12845 A30 1.95102 -0.00024 0.00000 -0.02380 -0.02493 1.92609 A31 1.14671 -0.00014 0.00000 -0.05190 -0.05629 1.09043 D1 -0.18942 -0.00073 0.00000 0.09558 0.09613 -0.09329 D2 -2.74965 0.00039 0.00000 0.12111 0.11946 -2.63018 D3 1.64634 -0.00064 0.00000 0.15541 0.15621 1.80255 D4 -3.03411 -0.00092 0.00000 0.05753 0.05943 -2.97468 D5 0.68885 0.00019 0.00000 0.08306 0.08276 0.77161 D6 -1.19835 -0.00084 0.00000 0.11737 0.11951 -1.07884 D7 -2.39457 -0.00030 0.00000 0.05720 0.06141 -2.33316 D8 1.32839 0.00082 0.00000 0.08273 0.08474 1.41313 D9 -0.55881 -0.00021 0.00000 0.11704 0.12149 -0.43732 D10 2.47577 -0.00073 0.00000 -0.09362 -0.09338 2.38238 D11 0.07392 -0.00027 0.00000 -0.01676 -0.01719 0.05672 D12 -0.95835 -0.00053 0.00000 -0.06334 -0.06318 -1.02153 D13 2.92299 -0.00008 0.00000 0.01352 0.01301 2.93599 D14 -1.60939 -0.00076 0.00000 -0.07881 -0.07868 -1.68808 D15 2.27194 -0.00031 0.00000 -0.00195 -0.00249 2.26945 D16 -1.69648 -0.00055 0.00000 -0.02302 -0.02221 -1.71868 D17 2.18485 -0.00010 0.00000 0.05384 0.05399 2.23884 D18 -3.12472 -0.00004 0.00000 -0.08330 -0.08336 3.07510 D19 1.46572 0.00019 0.00000 -0.02282 -0.02304 1.44267 D20 -1.21559 -0.00050 0.00000 -0.09214 -0.09188 -1.30748 D21 -2.90834 -0.00027 0.00000 -0.03167 -0.03156 -2.93991 D22 1.31114 -0.00048 0.00000 -0.09459 -0.09620 1.21495 D23 -0.38160 -0.00026 0.00000 -0.03412 -0.03588 -0.41749 D24 -1.75459 0.00009 0.00000 -0.12910 -0.12752 -1.88211 D25 0.15928 0.00044 0.00000 -0.06243 -0.06108 0.09820 D26 2.36678 -0.00014 0.00000 -0.17257 -0.17207 2.19471 D27 -2.00253 0.00020 0.00000 -0.10591 -0.10563 -2.10816 D28 -3.07194 -0.00043 0.00000 -0.17488 -0.17357 3.03768 D29 1.08103 0.00006 0.00000 -0.20390 -0.20368 0.87735 D30 -1.07697 -0.00039 0.00000 -0.16518 -0.16494 -1.24191 D31 3.07600 0.00010 0.00000 -0.19420 -0.19506 2.88094 D32 1.90237 -0.00020 0.00000 0.15608 0.15679 2.05916 D33 -0.09846 -0.00031 0.00000 0.14026 0.14019 0.04173 D34 -2.63102 0.00073 0.00000 0.19713 0.19576 -2.43526 D35 -1.10086 0.00032 0.00000 0.11800 0.12001 -0.98086 D36 -3.10169 0.00021 0.00000 0.10218 0.10341 -2.99829 D37 0.64894 0.00125 0.00000 0.15905 0.15898 0.80792 D38 0.28721 -0.00002 0.00000 0.17458 0.16970 0.45691 D39 2.29151 0.00013 0.00000 0.09451 0.08892 2.38044 D40 -1.40772 -0.00099 0.00000 0.05674 0.05438 -1.35334 Item Value Threshold Converged? Maximum Force 0.007707 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.293430 0.001800 NO RMS Displacement 0.074896 0.001200 NO Predicted change in Energy=-1.550165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443369 -1.314090 0.374403 2 1 0 -1.437203 -1.342136 -0.066980 3 6 0 0.080231 -0.073789 0.787064 4 1 0 -0.520066 0.808264 0.552050 5 1 0 1.147239 0.134966 0.791753 6 6 0 0.162176 -2.518446 0.812133 7 1 0 1.224138 -2.719791 0.591743 8 6 0 0.469163 -1.363467 2.950610 9 1 0 1.340993 -1.388370 3.613904 10 6 0 -0.177939 -0.156034 2.650326 11 1 0 0.241138 0.754998 3.067229 12 1 0 -1.263180 -0.082349 2.593169 13 8 0 0.184260 -2.512637 2.409208 14 17 0 -0.832466 -3.935380 0.459976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087801 0.000000 3 C 1.408117 2.154229 0.000000 4 H 2.131155 2.418379 1.092523 0.000000 5 H 2.191797 3.098159 1.087247 1.814027 0.000000 6 C 1.417310 2.171303 2.446159 3.405891 2.830434 7 H 2.191760 3.068319 2.889291 3.935860 2.862788 8 C 2.733495 3.569389 2.548621 3.383501 2.713992 9 H 3.699166 4.611878 3.362836 4.202820 3.212885 10 C 2.567367 3.221233 1.882860 2.334456 2.301103 11 H 3.464244 4.127720 2.431446 2.628383 2.526510 12 H 2.666870 2.948515 2.250964 2.347675 3.017026 13 O 2.443536 3.182880 2.930896 3.869560 3.248583 14 Cl 2.651393 2.714461 3.981443 4.754811 4.538394 6 7 8 9 10 6 C 0.000000 7 H 1.103120 0.000000 8 C 2.449756 2.823802 0.000000 9 H 3.242931 3.304511 1.095749 0.000000 10 C 3.012578 3.574415 1.402429 2.180433 0.000000 11 H 3.975818 4.378183 2.133890 2.470336 1.086008 12 H 3.337409 4.141082 2.184042 3.086958 1.089240 13 O 1.597239 2.104148 1.301875 2.013281 2.396436 14 Cl 1.766644 2.392622 3.809493 4.599831 4.416956 11 12 13 14 11 H 0.000000 12 H 1.785737 0.000000 13 O 3.333717 2.834647 0.000000 14 Cl 5.472663 4.425141 2.618671 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 0.123893 -1.208446 -0.000531 2 1 0 -0.295434 -1.804998 -0.807750 3 6 0 1.500124 -1.315928 0.277371 4 1 0 2.051319 -2.071221 -0.287716 5 1 0 1.906787 -1.158604 1.273353 6 6 0 -0.623070 -0.128151 0.532174 7 1 0 -0.674557 0.028861 1.622848 8 6 0 1.371506 1.222203 0.085505 9 1 0 1.813906 2.003733 0.713326 10 6 0 2.171366 0.247655 -0.528731 11 1 0 3.238062 0.273675 -0.326502 12 1 0 1.986981 -0.091152 -1.547384 13 8 0 0.069818 1.233569 0.066563 14 17 0 -2.226384 0.002774 -0.198083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5220566 1.5469001 1.2506902 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 189.8427108938 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000762 0.002751 0.002807 Ang= -0.46 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) = 0.178133525115E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0008 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 0.003760475 0.010386575 -0.001871016 2 1 -0.000877625 -0.000146948 0.001931987 3 6 -0.005609723 -0.003397495 0.010391091 4 1 0.002262774 0.002115225 -0.002732171 5 1 0.000635110 -0.001596298 -0.000998851 6 6 -0.004340101 0.000778176 -0.012726983 7 1 0.000358652 -0.001355085 0.005306026 8 6 0.003016061 0.002998774 0.007058952 9 1 0.000883289 -0.000969640 -0.001431734 10 6 -0.000345254 0.002631906 -0.011597550 11 1 -0.000454511 0.001240705 0.002304258 12 1 -0.000899981 -0.002994602 0.000133643 13 8 0.001958703 -0.003190646 0.003527416 14 17 -0.000347869 -0.006500649 0.000704931 ------------------------------------------------------------------- Cartesian Forces: Max 0.012726983 RMS 0.004399685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008402695 RMS 0.002222741 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12208 0.00196 0.00330 0.00759 0.01174 Eigenvalues --- 0.01362 0.01865 0.02016 0.02402 0.02574 Eigenvalues --- 0.03075 0.03132 0.03637 0.04512 0.04615 Eigenvalues --- 0.05263 0.05756 0.06704 0.06976 0.07958 Eigenvalues --- 0.10829 0.17664 0.21643 0.24195 0.24490 Eigenvalues --- 0.26732 0.27130 0.27501 0.28131 0.28461 Eigenvalues --- 0.31445 0.35395 0.43154 0.54436 0.62455 Eigenvalues --- 0.72387 Eigenvectors required to have negative eigenvalues: R8 R9 R10 D39 D11 1 0.48951 0.27144 0.23331 -0.20328 0.20053 D36 D16 A11 A8 D4 1 0.19640 -0.18609 -0.15920 -0.15834 0.15429 RFO step: Lambda0=5.848150094D-04 Lambda=-3.58116633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04048115 RMS(Int)= 0.00149268 Iteration 2 RMS(Cart)= 0.00129096 RMS(Int)= 0.00054553 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00054553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05565 0.00002 0.00000 0.00243 0.00243 2.05808 R2 2.66095 -0.00309 0.00000 -0.02119 -0.02081 2.64014 R3 2.67833 0.00209 0.00000 0.01314 0.01314 2.69147 R4 5.16556 0.00708 0.00000 0.02196 0.02206 5.18762 R5 4.85162 -0.00085 0.00000 -0.01984 -0.02029 4.83133 R6 2.06457 0.00102 0.00000 0.00281 0.00302 2.06759 R7 2.05460 0.00031 0.00000 0.00411 0.00411 2.05871 R8 3.55809 -0.00361 0.00000 0.03569 0.03470 3.59279 R9 4.59477 -0.00071 0.00000 0.04197 0.04159 4.63636 R10 4.96692 -0.00054 0.00000 0.01348 0.01432 4.98125 R11 2.08459 -0.00047 0.00000 0.00103 0.00103 2.08563 R12 3.33847 0.00527 0.00000 0.01368 0.01368 3.35215 R13 2.07067 -0.00014 0.00000 -0.00471 -0.00471 2.06596 R14 2.65021 0.00243 0.00000 -0.01227 -0.01165 2.63856 R15 2.46019 0.00092 0.00000 0.02170 0.02170 2.48188 R16 2.05226 0.00192 0.00000 0.00529 0.00514 2.05740 R17 2.05837 0.00069 0.00000 0.00075 0.00075 2.05912 A1 2.07298 0.00017 0.00000 0.01154 0.01211 2.08509 A2 2.08719 -0.00257 0.00000 -0.02296 -0.02375 2.06344 A3 2.32807 -0.00013 0.00000 -0.02761 -0.02816 2.29991 A4 2.05531 -0.00023 0.00000 -0.04035 -0.04092 2.01439 A5 2.09335 0.00245 0.00000 0.00171 0.00112 2.09447 A6 1.17622 -0.00128 0.00000 -0.00946 -0.01040 1.16582 A7 1.10509 0.00324 0.00000 0.00426 0.00506 1.11015 A8 1.63618 0.00319 0.00000 -0.00133 -0.00159 1.63459 A9 2.03061 -0.00020 0.00000 0.01895 0.01935 2.04996 A10 2.13567 -0.00112 0.00000 -0.01477 -0.01477 2.12089 A11 2.21389 0.00267 0.00000 -0.02079 -0.02166 2.19223 A12 1.96616 -0.00019 0.00000 -0.00747 -0.00756 1.95860 A13 1.74447 0.00028 0.00000 0.01554 0.01523 1.75969 A14 1.70993 0.00000 0.00000 0.01011 0.00969 1.71961 A15 1.43595 -0.00009 0.00000 0.03798 0.03807 1.47402 A16 2.09984 0.00340 0.00000 0.02693 0.02618 2.12602 A17 1.95997 0.00840 0.00000 0.04453 0.04375 2.00372 A18 1.93455 -0.00617 0.00000 -0.02879 -0.02980 1.90476 A19 2.56171 -0.00003 0.00000 -0.03800 -0.03796 2.52375 A20 1.10510 0.00490 0.00000 0.00751 0.00806 1.11316 A21 2.11333 0.00208 0.00000 0.03007 0.03036 2.14369 A22 1.98864 -0.00401 0.00000 -0.01451 -0.01482 1.97383 A23 2.17724 0.00200 0.00000 -0.01737 -0.01758 2.15967 A24 2.43195 -0.00009 0.00000 0.00593 0.00493 2.43688 A25 1.45150 -0.00040 0.00000 -0.04065 -0.04031 1.41119 A26 1.75812 0.00190 0.00000 -0.01591 -0.01671 1.74141 A27 1.65262 -0.00026 0.00000 0.00384 0.00335 1.65596 A28 2.05104 -0.00231 0.00000 -0.00710 -0.00709 2.04394 A29 2.12845 -0.00003 0.00000 -0.01047 -0.00996 2.11849 A30 1.92609 0.00086 0.00000 0.02359 0.02343 1.94952 A31 1.09043 -0.00075 0.00000 0.02288 0.02182 1.11225 D1 -0.09329 -0.00253 0.00000 -0.07600 -0.07612 -0.16941 D2 -2.63018 0.00024 0.00000 -0.06827 -0.06883 -2.69901 D3 1.80255 -0.00087 0.00000 -0.09381 -0.09356 1.70899 D4 -2.97468 -0.00240 0.00000 -0.03081 -0.03036 -3.00505 D5 0.77161 0.00037 0.00000 -0.02309 -0.02307 0.74854 D6 -1.07884 -0.00074 0.00000 -0.04863 -0.04780 -1.12664 D7 -2.33316 -0.00189 0.00000 -0.03976 -0.03851 -2.37167 D8 1.41313 0.00088 0.00000 -0.03203 -0.03122 1.38191 D9 -0.43732 -0.00024 0.00000 -0.05757 -0.05595 -0.49327 D10 2.38238 0.00213 0.00000 0.06602 0.06587 2.44826 D11 0.05672 -0.00173 0.00000 0.02938 0.02894 0.08566 D12 -1.02153 0.00242 0.00000 0.02565 0.02598 -0.99555 D13 2.93599 -0.00145 0.00000 -0.01099 -0.01096 2.92504 D14 -1.68808 0.00358 0.00000 0.03986 0.03988 -1.64820 D15 2.26945 -0.00028 0.00000 0.00321 0.00294 2.27239 D16 -1.71868 0.00298 0.00000 0.00382 0.00421 -1.71448 D17 2.23884 -0.00088 0.00000 -0.03282 -0.03273 2.20611 D18 3.07510 0.00067 0.00000 0.02427 0.02434 3.09944 D19 1.44267 0.00083 0.00000 0.02460 0.02424 1.46691 D20 -1.30748 -0.00017 0.00000 0.03532 0.03584 -1.27164 D21 -2.93991 -0.00002 0.00000 0.03565 0.03575 -2.90416 D22 1.21495 0.00151 0.00000 0.04608 0.04583 1.26078 D23 -0.41749 0.00167 0.00000 0.04641 0.04574 -0.37175 D24 -1.88211 -0.00008 0.00000 0.03054 0.03150 -1.85061 D25 0.09820 0.00076 0.00000 0.02055 0.02131 0.11951 D26 2.19471 0.00093 0.00000 0.07851 0.07864 2.27335 D27 -2.10816 0.00177 0.00000 0.06853 0.06844 -2.03972 D28 3.03768 0.00189 0.00000 0.09329 0.09358 3.13126 D29 0.87735 0.00157 0.00000 0.10670 0.10669 0.98405 D30 -1.24191 0.00176 0.00000 0.09177 0.09199 -1.14992 D31 2.88094 0.00144 0.00000 0.10518 0.10511 2.98605 D32 2.05916 -0.00057 0.00000 -0.07153 -0.07121 1.98794 D33 0.04173 -0.00180 0.00000 -0.06256 -0.06244 -0.02071 D34 -2.43526 0.00039 0.00000 -0.08113 -0.08151 -2.51677 D35 -0.98086 -0.00120 0.00000 -0.04770 -0.04708 -1.02794 D36 -2.99829 -0.00242 0.00000 -0.03872 -0.03831 -3.03659 D37 0.80792 -0.00023 0.00000 -0.05730 -0.05738 0.75054 D38 0.45691 0.00027 0.00000 -0.07454 -0.07545 0.38146 D39 2.38044 0.00199 0.00000 -0.04656 -0.04781 2.33263 D40 -1.35334 -0.00011 0.00000 -0.04090 -0.04135 -1.39469 Item Value Threshold Converged? Maximum Force 0.008403 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.154666 0.001800 NO RMS Displacement 0.040394 0.001200 NO Predicted change in Energy=-1.758623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444631 -1.283782 0.366296 2 1 0 -1.454793 -1.308531 -0.039992 3 6 0 0.099137 -0.065969 0.782404 4 1 0 -0.453751 0.844719 0.533274 5 1 0 1.175771 0.098916 0.805081 6 6 0 0.136626 -2.509073 0.801417 7 1 0 1.198454 -2.747057 0.617119 8 6 0 0.490768 -1.342235 2.946522 9 1 0 1.389821 -1.356545 3.568382 10 6 0 -0.209636 -0.169929 2.655502 11 1 0 0.164825 0.753553 3.094006 12 1 0 -1.295964 -0.164195 2.570824 13 8 0 0.224319 -2.506082 2.399373 14 17 0 -0.845831 -3.952053 0.486379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089087 0.000000 3 C 1.397103 2.152904 0.000000 4 H 2.135060 2.442786 1.094122 0.000000 5 H 2.174877 3.100794 1.089423 1.812579 0.000000 6 C 1.424263 2.163766 2.443465 3.415898 2.807390 7 H 2.214455 3.088830 2.902421 3.954448 2.852263 8 C 2.745169 3.564493 2.542762 3.390966 2.670565 9 H 3.691051 4.595051 3.330635 4.178061 3.130497 10 C 2.556629 3.180019 1.901222 2.364943 2.327163 11 H 3.458695 4.086233 2.453454 2.635962 2.586453 12 H 2.614993 2.855012 2.270331 2.424632 3.049024 13 O 2.464734 3.194378 2.929917 3.894864 3.198912 14 Cl 2.700935 2.763351 4.010267 4.812997 4.538589 6 7 8 9 10 6 C 0.000000 7 H 1.103666 0.000000 8 C 2.467469 2.810776 0.000000 9 H 3.248833 3.268042 1.093257 0.000000 10 C 3.004850 3.574816 1.396266 2.190815 0.000000 11 H 3.987667 4.411080 2.126104 2.485590 1.088727 12 H 3.268267 4.087818 2.172864 3.103266 1.089638 13 O 1.600364 2.045345 1.313357 2.011569 2.389880 14 Cl 1.773884 2.376596 3.827525 4.607987 4.406166 11 12 13 14 11 H 0.000000 12 H 1.802743 0.000000 13 O 3.333357 2.797336 0.000000 14 Cl 5.473926 4.346884 2.625947 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 0.156998 -1.231145 0.005713 2 1 0 -0.247207 -1.811780 -0.822291 3 6 0 1.521780 -1.304987 0.295224 4 1 0 2.106464 -2.071432 -0.222278 5 1 0 1.903841 -1.100275 1.294706 6 6 0 -0.622244 -0.154088 0.516847 7 1 0 -0.685811 0.055938 1.598479 8 6 0 1.378838 1.225605 0.091972 9 1 0 1.815039 1.981304 0.750652 10 6 0 2.146253 0.267062 -0.572729 11 1 0 3.224501 0.306849 -0.427385 12 1 0 1.887123 -0.071540 -1.575481 13 8 0 0.065525 1.230021 0.101663 14 17 0 -2.236348 0.003299 -0.201875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4750348 1.5376335 1.2463010 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 189.6566281489 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000978 -0.001368 -0.002880 Ang= -0.38 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) = 0.162102968143E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0007 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 -0.000708831 -0.003862206 0.000043019 2 1 -0.000080869 0.000410801 0.000381815 3 6 -0.001602091 0.000774381 0.004673341 4 1 0.001755333 0.000406202 -0.000554260 5 1 -0.000088345 -0.000597108 0.000518114 6 6 -0.000171319 -0.000805593 -0.004945861 7 1 0.000866716 0.000849296 -0.000418102 8 6 0.000936991 -0.004641218 0.000034172 9 1 0.000375427 0.000138837 -0.000505288 10 6 0.001381289 0.003923871 -0.004016401 11 1 -0.002175442 0.000717308 0.000415175 12 1 0.000063982 -0.001089606 -0.000231847 13 8 -0.000077728 0.002259249 0.004051106 14 17 -0.000475112 0.001515786 0.000555016 ------------------------------------------------------------------- Cartesian Forces: Max 0.004945861 RMS 0.001945760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003673996 RMS 0.001067173 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10896 -0.00138 0.00252 0.00796 0.01188 Eigenvalues --- 0.01266 0.01786 0.01999 0.02401 0.02548 Eigenvalues --- 0.03096 0.03305 0.03630 0.04475 0.04623 Eigenvalues --- 0.05271 0.05751 0.06832 0.07132 0.08036 Eigenvalues --- 0.11093 0.17682 0.21639 0.24213 0.24531 Eigenvalues --- 0.26762 0.27171 0.27504 0.28139 0.28521 Eigenvalues --- 0.31515 0.35600 0.43146 0.54639 0.62514 Eigenvalues --- 0.72476 Eigenvectors required to have negative eigenvalues: R8 R9 R10 D36 D16 1 0.49066 0.26319 0.21665 0.20386 -0.19477 D39 D11 D4 A8 A11 1 -0.19391 0.18637 0.16279 -0.15793 -0.15322 RFO step: Lambda0=3.689386767D-04 Lambda=-3.31546235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.08429464 RMS(Int)= 0.00910798 Iteration 2 RMS(Cart)= 0.00725365 RMS(Int)= 0.00309585 Iteration 3 RMS(Cart)= 0.00004206 RMS(Int)= 0.00309556 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00309556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 -0.00008 0.00000 -0.00232 -0.00232 2.05576 R2 2.64014 0.00098 0.00000 -0.00029 0.00060 2.64074 R3 2.69147 -0.00272 0.00000 0.00496 0.00496 2.69642 R4 5.18762 0.00286 0.00000 -0.03333 -0.03246 5.15516 R5 4.83133 0.00110 0.00000 0.01981 0.01779 4.84912 R6 2.06759 -0.00006 0.00000 -0.01619 -0.01481 2.05278 R7 2.05871 -0.00017 0.00000 0.00096 0.00096 2.05967 R8 3.59279 -0.00197 0.00000 0.07264 0.06607 3.65886 R9 4.63636 -0.00046 0.00000 0.11211 0.10904 4.74540 R10 4.98125 -0.00120 0.00000 -0.01349 -0.00712 4.97412 R11 2.08563 0.00072 0.00000 -0.00124 -0.00124 2.08439 R12 3.35215 -0.00107 0.00000 -0.02522 -0.02522 3.32693 R13 2.06596 0.00002 0.00000 -0.00487 -0.00487 2.06108 R14 2.63856 0.00227 0.00000 0.00460 0.00779 2.64635 R15 2.48188 -0.00367 0.00000 -0.00147 -0.00147 2.48042 R16 2.05740 0.00059 0.00000 -0.01098 -0.01165 2.04574 R17 2.05912 -0.00005 0.00000 0.00220 0.00220 2.06132 A1 2.08509 -0.00031 0.00000 0.01079 0.01311 2.09820 A2 2.06344 -0.00087 0.00000 0.01948 0.01922 2.08266 A3 2.29991 -0.00030 0.00000 -0.03820 -0.03964 2.26026 A4 2.01439 -0.00034 0.00000 -0.07922 -0.08054 1.93385 A5 2.09447 0.00146 0.00000 -0.03706 -0.04006 2.05441 A6 1.16582 -0.00058 0.00000 -0.02846 -0.03450 1.13132 A7 1.11015 0.00237 0.00000 0.01213 0.01659 1.12674 A8 1.63459 0.00263 0.00000 0.01105 0.01499 1.64958 A9 2.04996 0.00021 0.00000 0.05038 0.05214 2.10210 A10 2.12089 -0.00056 0.00000 -0.00305 -0.00447 2.11642 A11 2.19223 0.00118 0.00000 -0.04190 -0.04738 2.14485 A12 1.95860 -0.00020 0.00000 -0.02078 -0.02111 1.93749 A13 1.75969 -0.00011 0.00000 0.01405 0.00878 1.76847 A14 1.71961 -0.00010 0.00000 -0.03843 -0.03839 1.68122 A15 1.47402 -0.00001 0.00000 0.04441 0.04497 1.51899 A16 2.12602 -0.00072 0.00000 -0.03017 -0.03027 2.09575 A17 2.00372 -0.00172 0.00000 -0.02853 -0.02864 1.97509 A18 1.90476 0.00197 0.00000 0.04900 0.04886 1.95361 A19 2.52375 0.00013 0.00000 -0.11375 -0.11609 2.40766 A20 1.11316 0.00195 0.00000 0.00606 0.01275 1.12590 A21 2.14369 -0.00003 0.00000 0.00700 0.00721 2.15089 A22 1.97383 -0.00105 0.00000 0.02008 0.02122 1.99505 A23 2.15967 0.00116 0.00000 -0.02921 -0.03095 2.12872 A24 2.43688 0.00057 0.00000 0.03258 0.02281 2.45969 A25 1.41119 -0.00015 0.00000 -0.08742 -0.08682 1.32437 A26 1.74141 0.00062 0.00000 -0.08619 -0.08921 1.65220 A27 1.65596 -0.00011 0.00000 -0.00256 -0.00572 1.65024 A28 2.04394 -0.00010 0.00000 0.07343 0.07400 2.11794 A29 2.11849 -0.00054 0.00000 -0.03344 -0.03507 2.08342 A30 1.94952 -0.00006 0.00000 -0.00835 -0.00740 1.94212 A31 1.11225 -0.00042 0.00000 0.04359 0.03440 1.14664 D1 -0.16941 -0.00127 0.00000 -0.13569 -0.13519 -0.30460 D2 -2.69901 -0.00025 0.00000 -0.17706 -0.17973 -2.87874 D3 1.70899 -0.00073 0.00000 -0.20468 -0.20157 1.50742 D4 -3.00505 -0.00215 0.00000 -0.11398 -0.11146 -3.11651 D5 0.74854 -0.00113 0.00000 -0.15535 -0.15600 0.59254 D6 -1.12664 -0.00161 0.00000 -0.18297 -0.17784 -1.30449 D7 -2.37167 -0.00074 0.00000 -0.07932 -0.07372 -2.44540 D8 1.38191 0.00028 0.00000 -0.12069 -0.11826 1.26365 D9 -0.49327 -0.00020 0.00000 -0.14830 -0.14010 -0.63337 D10 2.44826 -0.00082 0.00000 0.02921 0.02941 2.47767 D11 0.08566 -0.00101 0.00000 0.02113 0.02129 0.10695 D12 -0.99555 0.00013 0.00000 0.00642 0.00497 -0.99058 D13 2.92504 -0.00005 0.00000 -0.00166 -0.00315 2.92188 D14 -1.64820 -0.00024 0.00000 -0.01574 -0.01522 -1.66342 D15 2.27239 -0.00043 0.00000 -0.02382 -0.02334 2.24905 D16 -1.71448 0.00018 0.00000 -0.05098 -0.05017 -1.76464 D17 2.20611 -0.00001 0.00000 -0.05906 -0.05829 2.14782 D18 3.09944 0.00075 0.00000 0.10203 0.10199 -3.08176 D19 1.46691 -0.00003 0.00000 0.01182 0.01083 1.47774 D20 -1.27164 -0.00009 0.00000 0.09918 0.10034 -1.17129 D21 -2.90416 -0.00087 0.00000 0.00897 0.00918 -2.89498 D22 1.26078 -0.00002 0.00000 0.05551 0.05387 1.31465 D23 -0.37175 -0.00080 0.00000 -0.03470 -0.03729 -0.40904 D24 -1.85061 0.00055 0.00000 0.17533 0.17855 -1.67206 D25 0.11951 0.00045 0.00000 0.06700 0.06697 0.18648 D26 2.27335 0.00008 0.00000 0.17686 0.17793 2.45128 D27 -2.03972 -0.00002 0.00000 0.06853 0.06635 -1.97336 D28 3.13126 0.00024 0.00000 0.17189 0.17317 -2.97876 D29 0.98405 0.00070 0.00000 0.22567 0.22582 1.20986 D30 -1.14992 -0.00002 0.00000 0.14290 0.14270 -1.00722 D31 2.98605 0.00044 0.00000 0.19668 0.19535 -3.10178 D32 1.98794 -0.00001 0.00000 -0.16573 -0.16616 1.82178 D33 -0.02071 -0.00110 0.00000 -0.18402 -0.18156 -0.20227 D34 -2.51677 0.00010 0.00000 -0.23587 -0.23613 -2.75289 D35 -1.02794 -0.00076 0.00000 -0.14495 -0.14393 -1.17187 D36 -3.03659 -0.00185 0.00000 -0.16324 -0.15933 3.08727 D37 0.75054 -0.00065 0.00000 -0.21509 -0.21389 0.53665 D38 0.38146 -0.00009 0.00000 -0.21790 -0.22567 0.15579 D39 2.33263 0.00113 0.00000 -0.11627 -0.12230 2.21033 D40 -1.39469 -0.00013 0.00000 -0.08193 -0.08467 -1.47936 Item Value Threshold Converged? Maximum Force 0.003674 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.369213 0.001800 NO RMS Displacement 0.087212 0.001200 NO Predicted change in Energy=-2.643869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460072 -1.286111 0.376412 2 1 0 -1.492497 -1.284711 0.033577 3 6 0 0.145691 -0.096238 0.788758 4 1 0 -0.284044 0.863428 0.516018 5 1 0 1.227113 -0.021963 0.902611 6 6 0 0.136059 -2.513458 0.793846 7 1 0 1.191498 -2.725271 0.553393 8 6 0 0.523497 -1.305489 2.920851 9 1 0 1.495612 -1.264506 3.413693 10 6 0 -0.263214 -0.172336 2.679740 11 1 0 -0.030554 0.782027 3.134711 12 1 0 -1.337600 -0.288651 2.531370 13 8 0 0.218729 -2.481581 2.424070 14 17 0 -0.895104 -3.913401 0.517536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087860 0.000000 3 C 1.397419 2.160192 0.000000 4 H 2.161249 2.511496 1.086287 0.000000 5 H 2.172914 3.121864 1.089932 1.793590 0.000000 6 C 1.426886 2.177160 2.417245 3.414241 2.722091 7 H 2.197769 3.090187 2.839177 3.880385 2.726004 8 C 2.727994 3.521508 2.480089 3.337596 2.493152 9 H 3.612511 4.511584 3.174494 4.011458 2.814522 10 C 2.566042 3.122611 1.936184 2.398944 2.324194 11 H 3.474175 4.003213 2.511156 2.632192 2.685219 12 H 2.531565 2.693529 2.296491 2.549295 3.049874 13 O 2.466338 3.174154 2.892999 3.883624 3.062907 14 Cl 2.666800 2.738815 3.965798 4.815755 4.449200 6 7 8 9 10 6 C 0.000000 7 H 1.103011 0.000000 8 C 2.476580 2.840222 0.000000 9 H 3.204975 3.226086 1.090678 0.000000 10 C 3.032634 3.626985 1.400388 2.196586 0.000000 11 H 4.045693 4.523025 2.170354 2.568134 1.082561 12 H 3.184404 4.030613 2.156232 3.123760 1.090801 13 O 1.632630 2.122521 1.312580 2.022635 2.372815 14 Cl 1.760535 2.401427 3.819628 4.595638 4.366919 11 12 13 14 11 H 0.000000 12 H 1.794085 0.000000 13 O 3.349372 2.691211 0.000000 14 Cl 5.444639 4.170149 2.631654 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 0.132814 -1.227213 -0.008226 2 1 0 -0.243403 -1.760503 -0.878572 3 6 0 1.488870 -1.290247 0.323309 4 1 0 2.120818 -2.071086 -0.090153 5 1 0 1.846626 -0.976246 1.303802 6 6 0 -0.636087 -0.159213 0.543291 7 1 0 -0.684356 -0.019895 1.636404 8 6 0 1.405885 1.181271 0.134754 9 1 0 1.868651 1.808705 0.897482 10 6 0 2.122838 0.263349 -0.642730 11 1 0 3.205326 0.259877 -0.654854 12 1 0 1.715237 -0.058828 -1.601850 13 8 0 0.094624 1.235858 0.112799 14 17 0 -2.215989 0.019025 -0.212767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4791106 1.5492504 1.2710143 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 190.0071100597 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002973 -0.001131 0.004718 Ang= -0.65 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) = 0.174023320861E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0008 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 0.005007795 0.006527293 0.003688729 2 1 0.000673473 0.000529644 -0.001411890 3 6 -0.000877492 -0.000911028 -0.001243627 4 1 -0.002541584 0.000443706 0.000231321 5 1 0.001017985 0.000162397 -0.003386259 6 6 -0.004627403 0.001861349 -0.000776288 7 1 -0.000892123 -0.001814260 0.004388052 8 6 -0.002941692 0.006670982 0.004089419 9 1 -0.000509813 0.000042120 0.001314464 10 6 0.000861261 -0.008039520 -0.000433123 11 1 0.002340054 -0.000533657 -0.001151940 12 1 -0.000736690 0.000845186 0.001585671 13 8 0.002834865 -0.001379559 -0.007416616 14 17 0.000391364 -0.004404653 0.000522086 ------------------------------------------------------------------- Cartesian Forces: Max 0.008039520 RMS 0.003040557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006054840 RMS 0.001870562 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11132 0.00134 0.00569 0.00697 0.01042 Eigenvalues --- 0.01258 0.01813 0.01933 0.02396 0.02574 Eigenvalues --- 0.03045 0.03245 0.03662 0.04538 0.04636 Eigenvalues --- 0.05440 0.05813 0.06840 0.07362 0.08329 Eigenvalues --- 0.11139 0.17898 0.21464 0.24198 0.24658 Eigenvalues --- 0.26781 0.27191 0.27511 0.28156 0.28630 Eigenvalues --- 0.31776 0.35748 0.43036 0.55159 0.62542 Eigenvalues --- 0.72587 Eigenvectors required to have negative eigenvalues: R8 R9 R10 D39 D16 1 0.48372 0.27618 0.22959 -0.20401 -0.20140 D36 D11 D4 A11 A8 1 0.20029 0.17979 0.16019 -0.15658 -0.15289 RFO step: Lambda0=2.471338505D-04 Lambda=-3.46309846D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04148057 RMS(Int)= 0.00184542 Iteration 2 RMS(Cart)= 0.00160104 RMS(Int)= 0.00045350 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00045348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05576 -0.00019 0.00000 0.00059 0.00059 2.05635 R2 2.64074 -0.00198 0.00000 -0.00655 -0.00613 2.63460 R3 2.69642 0.00282 0.00000 -0.00258 -0.00258 2.69384 R4 5.15516 -0.00276 0.00000 0.03162 0.03070 5.18586 R5 4.84912 -0.00288 0.00000 -0.04663 -0.04625 4.80286 R6 2.05278 0.00067 0.00000 0.00791 0.00788 2.06066 R7 2.05967 0.00067 0.00000 0.00014 0.00014 2.05982 R8 3.65886 0.00131 0.00000 -0.02494 -0.02497 3.63388 R9 4.74540 -0.00020 0.00000 -0.05138 -0.05140 4.69400 R10 4.97412 0.00171 0.00000 -0.03634 -0.03585 4.93827 R11 2.08439 -0.00146 0.00000 0.00263 0.00263 2.08702 R12 3.32693 0.00319 0.00000 0.01876 0.01876 3.34569 R13 2.06108 0.00014 0.00000 0.00401 0.00401 2.06509 R14 2.64635 -0.00409 0.00000 -0.01022 -0.01009 2.63626 R15 2.48042 0.00338 0.00000 0.00079 0.00079 2.48121 R16 2.04574 -0.00044 0.00000 0.00408 0.00379 2.04954 R17 2.06132 0.00042 0.00000 -0.00133 -0.00133 2.05999 A1 2.09820 0.00013 0.00000 -0.01584 -0.01598 2.08223 A2 2.08266 -0.00037 0.00000 -0.00349 -0.00370 2.07896 A3 2.26026 0.00061 0.00000 0.03136 0.03157 2.29183 A4 1.93385 0.00059 0.00000 0.02974 0.03000 1.96385 A5 2.05441 -0.00020 0.00000 0.02867 0.02843 2.08284 A6 1.13132 0.00055 0.00000 0.01394 0.01348 1.14479 A7 1.12674 -0.00195 0.00000 0.00339 0.00372 1.13046 A8 1.64958 -0.00275 0.00000 -0.00052 -0.00034 1.64924 A9 2.10210 -0.00020 0.00000 -0.01704 -0.01707 2.08503 A10 2.11642 -0.00014 0.00000 -0.00335 -0.00326 2.11316 A11 2.14485 -0.00129 0.00000 0.00140 0.00112 2.14597 A12 1.93749 0.00034 0.00000 0.01498 0.01487 1.95236 A13 1.76847 0.00073 0.00000 -0.00718 -0.00794 1.76053 A14 1.68122 0.00078 0.00000 0.03079 0.03094 1.71217 A15 1.51899 0.00073 0.00000 0.01036 0.01033 1.52932 A16 2.09575 0.00367 0.00000 0.02985 0.02936 2.12511 A17 1.97509 0.00605 0.00000 0.02722 0.02671 2.00180 A18 1.95361 -0.00560 0.00000 -0.02478 -0.02543 1.92818 A19 2.40766 0.00030 0.00000 0.09935 0.09896 2.50663 A20 1.12590 -0.00322 0.00000 -0.00248 -0.00021 1.12569 A21 2.15089 0.00101 0.00000 -0.01058 -0.00937 2.14152 A22 1.99505 0.00091 0.00000 -0.00877 -0.00886 1.98619 A23 2.12872 -0.00220 0.00000 0.02218 0.02077 2.14949 A24 2.45969 -0.00065 0.00000 -0.00968 -0.00990 2.44980 A25 1.32437 0.00008 0.00000 0.01457 0.01431 1.33868 A26 1.65220 0.00018 0.00000 0.04382 0.04353 1.69573 A27 1.65024 -0.00012 0.00000 -0.00109 -0.00175 1.64849 A28 2.11794 -0.00069 0.00000 -0.03631 -0.03605 2.08189 A29 2.08342 0.00115 0.00000 0.02485 0.02441 2.10782 A30 1.94212 -0.00001 0.00000 0.00096 0.00106 1.94318 A31 1.14664 0.00060 0.00000 0.00193 0.00106 1.14770 D1 -0.30460 0.00158 0.00000 0.08258 0.08234 -0.22227 D2 -2.87874 0.00148 0.00000 0.08911 0.08876 -2.78998 D3 1.50742 0.00165 0.00000 0.07566 0.07552 1.58294 D4 -3.11651 0.00314 0.00000 0.05193 0.05210 -3.06441 D5 0.59254 0.00304 0.00000 0.05846 0.05853 0.65106 D6 -1.30449 0.00321 0.00000 0.04501 0.04528 -1.25921 D7 -2.44540 0.00068 0.00000 0.03746 0.03772 -2.40768 D8 1.26365 0.00058 0.00000 0.04398 0.04415 1.30780 D9 -0.63337 0.00075 0.00000 0.03054 0.03090 -0.60247 D10 2.47767 0.00273 0.00000 -0.03196 -0.03200 2.44567 D11 0.10695 -0.00003 0.00000 -0.06122 -0.06145 0.04550 D12 -0.99058 0.00129 0.00000 -0.00407 -0.00423 -0.99481 D13 2.92188 -0.00148 0.00000 -0.03334 -0.03368 2.88821 D14 -1.66342 0.00281 0.00000 0.00652 0.00674 -1.65668 D15 2.24905 0.00004 0.00000 -0.02275 -0.02271 2.22634 D16 -1.76464 0.00146 0.00000 0.00227 0.00261 -1.76203 D17 2.14782 -0.00130 0.00000 -0.02699 -0.02684 2.12098 D18 -3.08176 -0.00071 0.00000 0.03459 0.03492 -3.04684 D19 1.47774 0.00137 0.00000 0.08153 0.08128 1.55903 D20 -1.17129 -0.00027 0.00000 0.01717 0.01750 -1.15379 D21 -2.89498 0.00181 0.00000 0.06410 0.06387 -2.83111 D22 1.31465 0.00132 0.00000 0.04401 0.04413 1.35878 D23 -0.40904 0.00340 0.00000 0.09095 0.09050 -0.31854 D24 -1.67206 -0.00024 0.00000 -0.01263 -0.01225 -1.68431 D25 0.18648 -0.00022 0.00000 0.00554 0.00544 0.19192 D26 2.45128 0.00138 0.00000 -0.01881 -0.01874 2.43254 D27 -1.97336 0.00139 0.00000 -0.00064 -0.00105 -1.97441 D28 -2.97876 0.00027 0.00000 -0.03483 -0.03451 -3.01328 D29 1.20986 -0.00090 0.00000 -0.06595 -0.06575 1.14411 D30 -1.00722 0.00099 0.00000 -0.01258 -0.01244 -1.01966 D31 -3.10178 -0.00019 0.00000 -0.04370 -0.04367 3.13773 D32 1.82178 0.00029 0.00000 0.10393 0.10357 1.92535 D33 -0.20227 0.00133 0.00000 0.11257 0.11295 -0.08932 D34 -2.75289 0.00044 0.00000 0.13205 0.13244 -2.62045 D35 -1.17187 0.00258 0.00000 0.08017 0.08026 -1.09161 D36 3.08727 0.00362 0.00000 0.08881 0.08964 -3.10628 D37 0.53665 0.00273 0.00000 0.10829 0.10913 0.64578 D38 0.15579 0.00038 0.00000 0.05589 0.05560 0.21140 D39 2.21033 -0.00064 0.00000 0.04453 0.04453 2.25486 D40 -1.47936 0.00057 0.00000 0.03511 0.03545 -1.44391 Item Value Threshold Converged? Maximum Force 0.006055 0.000450 NO RMS Force 0.001871 0.000300 NO Maximum Displacement 0.211475 0.001800 NO RMS Displacement 0.041358 0.001200 NO Predicted change in Energy=-1.905428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452562 -1.272580 0.372125 2 1 0 -1.472854 -1.261323 -0.006032 3 6 0 0.135986 -0.077465 0.783255 4 1 0 -0.341657 0.869989 0.531699 5 1 0 1.219171 0.020611 0.855416 6 6 0 0.121428 -2.511210 0.782530 7 1 0 1.173349 -2.765674 0.562480 8 6 0 0.529531 -1.314730 2.934265 9 1 0 1.447279 -1.267102 3.525601 10 6 0 -0.251624 -0.191101 2.663323 11 1 0 0.008369 0.758157 3.118954 12 1 0 -1.328773 -0.281555 2.522323 13 8 0 0.307380 -2.490890 2.394578 14 17 0 -0.919909 -3.923388 0.546070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088175 0.000000 3 C 1.394172 2.147757 0.000000 4 H 2.151363 2.472095 1.090455 0.000000 5 H 2.168088 3.103618 1.090008 1.806217 0.000000 6 C 1.425518 2.173886 2.433789 3.421969 2.760520 7 H 2.215661 3.096557 2.889867 3.938812 2.802016 8 C 2.744239 3.557772 2.512478 3.362185 2.565220 9 H 3.681554 4.582536 3.264228 4.090342 2.973235 10 C 2.541566 3.124457 1.922969 2.382821 2.340211 11 H 3.446943 4.004729 2.483956 2.613218 2.670884 12 H 2.524525 2.715379 2.282877 2.502606 3.059723 13 O 2.480345 3.231717 2.906950 3.897060 3.083508 14 Cl 2.697305 2.774374 3.995284 4.828151 4.497387 6 7 8 9 10 6 C 0.000000 7 H 1.104405 0.000000 8 C 2.495611 2.853963 0.000000 9 H 3.290915 3.331793 1.092798 0.000000 10 C 3.009892 3.615593 1.395046 2.188052 0.000000 11 H 4.020002 4.506675 2.145362 2.517439 1.084567 12 H 3.178258 4.033912 2.165742 3.111966 1.090097 13 O 1.622865 2.044992 1.312998 2.018970 2.381961 14 Cl 1.770465 2.392133 3.822231 4.640802 4.342733 11 12 13 14 11 H 0.000000 12 H 1.795805 0.000000 13 O 3.342219 2.752177 0.000000 14 Cl 5.422019 4.163615 2.641074 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 0.156833 -1.237969 0.022151 2 1 0 -0.225756 -1.825468 -0.810072 3 6 0 1.516632 -1.289359 0.325504 4 1 0 2.138371 -2.062295 -0.127378 5 1 0 1.885260 -0.996168 1.308494 6 6 0 -0.634412 -0.171122 0.539713 7 1 0 -0.703587 0.028425 1.623736 8 6 0 1.396086 1.209480 0.093511 9 1 0 1.893866 1.924696 0.752972 10 6 0 2.094566 0.261161 -0.654133 11 1 0 3.179013 0.276923 -0.650858 12 1 0 1.705929 -0.092486 -1.609228 13 8 0 0.085899 1.236647 0.174976 14 17 0 -2.219912 0.012944 -0.226350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002027 1.5483668 1.2651054 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 189.7679714102 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003857 -0.001255 -0.003064 Ang= 0.58 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) = 0.158642569630E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0007 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 0.000980305 -0.002760891 -0.001376653 2 1 -0.000084112 -0.000780624 -0.000070967 3 6 0.000427895 0.000746523 0.002783435 4 1 -0.000290769 -0.000213664 -0.000298645 5 1 0.000190274 0.000408735 -0.000853084 6 6 -0.000462067 0.001063322 0.001554029 7 1 -0.000532916 -0.000033120 -0.000520007 8 6 -0.001036955 -0.001935487 0.000396287 9 1 0.000139441 -0.000928623 -0.000550567 10 6 0.000025134 0.001146204 -0.001750828 11 1 0.000083784 0.000223781 0.000084315 12 1 -0.000184005 -0.000069150 0.001010988 13 8 -0.000186212 0.001308040 -0.000986484 14 17 0.000930202 0.001824955 0.000578181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783435 RMS 0.001023184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002079981 RMS 0.000618913 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10387 0.00304 0.00704 0.00794 0.00970 Eigenvalues --- 0.01258 0.01820 0.02153 0.02390 0.02555 Eigenvalues --- 0.03047 0.03209 0.03646 0.04473 0.04657 Eigenvalues --- 0.05420 0.05800 0.06878 0.07331 0.08264 Eigenvalues --- 0.11421 0.17932 0.21587 0.24229 0.24676 Eigenvalues --- 0.26784 0.27193 0.27512 0.28152 0.28638 Eigenvalues --- 0.31762 0.35747 0.43071 0.55312 0.62633 Eigenvalues --- 0.72581 Eigenvectors required to have negative eigenvalues: R8 R9 D36 D16 D39 1 -0.48158 -0.23402 -0.20345 0.19830 0.19378 D11 R10 D4 A8 A24 1 -0.19128 -0.18621 -0.17750 0.16409 0.15277 RFO step: Lambda0=1.962529370D-06 Lambda=-3.70045564D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02790945 RMS(Int)= 0.00064059 Iteration 2 RMS(Cart)= 0.00051876 RMS(Int)= 0.00026735 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05635 0.00010 0.00000 0.00072 0.00072 2.05707 R2 2.63460 0.00124 0.00000 0.00557 0.00571 2.64032 R3 2.69384 -0.00204 0.00000 -0.00303 -0.00303 2.69081 R4 5.18586 -0.00172 0.00000 -0.00810 -0.00799 5.17787 R5 4.80286 -0.00015 0.00000 0.01319 0.01297 4.81584 R6 2.06066 0.00004 0.00000 0.00084 0.00098 2.06164 R7 2.05982 0.00017 0.00000 -0.00043 -0.00043 2.05939 R8 3.63388 -0.00032 0.00000 -0.01897 -0.01961 3.61428 R9 4.69400 -0.00015 0.00000 -0.02806 -0.02831 4.66569 R10 4.93827 0.00023 0.00000 0.00744 0.00794 4.94621 R11 2.08702 -0.00040 0.00000 -0.00210 -0.00210 2.08492 R12 3.34569 -0.00208 0.00000 -0.00331 -0.00331 3.34239 R13 2.06509 -0.00022 0.00000 -0.00051 -0.00051 2.06458 R14 2.63626 0.00115 0.00000 0.00371 0.00408 2.64033 R15 2.48121 -0.00073 0.00000 -0.00222 -0.00222 2.47899 R16 2.04954 0.00033 0.00000 0.00273 0.00267 2.05220 R17 2.05999 0.00006 0.00000 0.00027 0.00027 2.06026 A1 2.08223 0.00021 0.00000 0.00200 0.00231 2.08454 A2 2.07896 0.00068 0.00000 -0.00444 -0.00455 2.07441 A3 2.29183 0.00010 0.00000 -0.00720 -0.00750 2.28433 A4 1.96385 0.00011 0.00000 0.01013 0.01013 1.97398 A5 2.08284 -0.00110 0.00000 -0.00070 -0.00098 2.08186 A6 1.14479 0.00034 0.00000 0.00780 0.00733 1.15212 A7 1.13046 -0.00163 0.00000 -0.01042 -0.01004 1.12042 A8 1.64924 -0.00120 0.00000 -0.00586 -0.00572 1.64352 A9 2.08503 -0.00006 0.00000 -0.01622 -0.01613 2.06890 A10 2.11316 -0.00003 0.00000 0.00300 0.00283 2.11598 A11 2.14597 -0.00026 0.00000 0.02108 0.02072 2.16668 A12 1.95236 -0.00002 0.00000 0.00198 0.00193 1.95429 A13 1.76053 0.00023 0.00000 0.00103 0.00077 1.76130 A14 1.71217 0.00037 0.00000 0.00678 0.00667 1.71884 A15 1.52932 0.00031 0.00000 -0.01714 -0.01716 1.51216 A16 2.12511 -0.00006 0.00000 -0.00279 -0.00283 2.12228 A17 2.00180 -0.00039 0.00000 -0.00254 -0.00257 1.99922 A18 1.92818 0.00033 0.00000 -0.00536 -0.00541 1.92278 A19 2.50663 -0.00026 0.00000 -0.01100 -0.01117 2.49545 A20 1.12569 -0.00123 0.00000 -0.00676 -0.00661 1.11909 A21 2.14152 -0.00028 0.00000 -0.00046 -0.00024 2.14128 A22 1.98619 0.00071 0.00000 0.00106 0.00090 1.98709 A23 2.14949 -0.00053 0.00000 -0.00133 -0.00143 2.14806 A24 2.44980 0.00029 0.00000 -0.00384 -0.00459 2.44521 A25 1.33868 0.00028 0.00000 0.03542 0.03548 1.37416 A26 1.69573 -0.00047 0.00000 0.01370 0.01336 1.70910 A27 1.64849 0.00052 0.00000 0.01464 0.01451 1.66300 A28 2.08189 0.00074 0.00000 -0.00792 -0.00784 2.07405 A29 2.10782 -0.00058 0.00000 -0.00205 -0.00213 2.10569 A30 1.94318 -0.00019 0.00000 -0.00141 -0.00148 1.94170 A31 1.14770 -0.00005 0.00000 -0.01051 -0.01116 1.13655 D1 -0.22227 -0.00004 0.00000 0.00334 0.00344 -0.21882 D2 -2.78998 0.00018 0.00000 0.02507 0.02487 -2.76510 D3 1.58294 -0.00003 0.00000 0.02935 0.02967 1.61260 D4 -3.06441 0.00065 0.00000 0.01578 0.01599 -3.04842 D5 0.65106 0.00087 0.00000 0.03750 0.03742 0.68849 D6 -1.25921 0.00067 0.00000 0.04178 0.04221 -1.21699 D7 -2.40768 -0.00026 0.00000 0.00914 0.00976 -2.39792 D8 1.30780 -0.00003 0.00000 0.03086 0.03119 1.33899 D9 -0.60247 -0.00024 0.00000 0.03514 0.03598 -0.56649 D10 2.44567 0.00012 0.00000 0.01720 0.01721 2.46288 D11 0.04550 0.00018 0.00000 0.03420 0.03420 0.07970 D12 -0.99481 -0.00065 0.00000 0.00590 0.00592 -0.98889 D13 2.88821 -0.00060 0.00000 0.02290 0.02291 2.91112 D14 -1.65668 -0.00045 0.00000 0.00603 0.00596 -1.65072 D15 2.22634 -0.00040 0.00000 0.02303 0.02295 2.24929 D16 -1.76203 -0.00029 0.00000 0.02374 0.02381 -1.73823 D17 2.12098 -0.00024 0.00000 0.04074 0.04079 2.16178 D18 -3.04684 -0.00090 0.00000 -0.05581 -0.05560 -3.10245 D19 1.55903 -0.00059 0.00000 -0.05242 -0.05240 1.50663 D20 -1.15379 -0.00037 0.00000 -0.04574 -0.04554 -1.19933 D21 -2.83111 -0.00007 0.00000 -0.04236 -0.04233 -2.87344 D22 1.35878 -0.00053 0.00000 -0.04333 -0.04351 1.31527 D23 -0.31854 -0.00023 0.00000 -0.03995 -0.04030 -0.35884 D24 -1.68431 -0.00010 0.00000 -0.06748 -0.06733 -1.75165 D25 0.19192 -0.00002 0.00000 -0.02801 -0.02809 0.16384 D26 2.43254 -0.00025 0.00000 -0.06296 -0.06272 2.36982 D27 -1.97441 -0.00017 0.00000 -0.02349 -0.02347 -1.99788 D28 -3.01328 -0.00068 0.00000 -0.05606 -0.05588 -3.06916 D29 1.14411 -0.00011 0.00000 -0.05916 -0.05917 1.08495 D30 -1.01966 -0.00055 0.00000 -0.05187 -0.05182 -1.07149 D31 3.13773 0.00002 0.00000 -0.05497 -0.05511 3.08262 D32 1.92535 -0.00033 0.00000 0.00295 0.00315 1.92850 D33 -0.08932 -0.00024 0.00000 0.00704 0.00718 -0.08213 D34 -2.62045 -0.00014 0.00000 0.02841 0.02826 -2.59219 D35 -1.09161 0.00062 0.00000 0.01057 0.01080 -1.08081 D36 -3.10628 0.00071 0.00000 0.01466 0.01484 -3.09144 D37 0.64578 0.00082 0.00000 0.03603 0.03591 0.68169 D38 0.21140 -0.00011 0.00000 0.06286 0.06218 0.27358 D39 2.25486 -0.00022 0.00000 0.02774 0.02712 2.28198 D40 -1.44391 -0.00048 0.00000 0.00830 0.00793 -1.43598 Item Value Threshold Converged? Maximum Force 0.002080 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.109814 0.001800 NO RMS Displacement 0.027909 0.001200 NO Predicted change in Energy=-1.953386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449882 -1.279573 0.370901 2 1 0 -1.470399 -1.282739 -0.007893 3 6 0 0.125151 -0.075348 0.784831 4 1 0 -0.378704 0.857901 0.529096 5 1 0 1.206922 0.046113 0.836255 6 6 0 0.130453 -2.509635 0.792431 7 1 0 1.187808 -2.749819 0.588556 8 6 0 0.510901 -1.327780 2.936486 9 1 0 1.432004 -1.304849 3.523570 10 6 0 -0.236428 -0.180068 2.660012 11 1 0 0.066480 0.762347 3.106610 12 1 0 -1.319742 -0.235301 2.550426 13 8 0 0.253025 -2.496577 2.399551 14 17 0 -0.882475 -3.932934 0.515755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088554 0.000000 3 C 1.397196 2.152205 0.000000 4 H 2.144501 2.462213 1.090974 0.000000 5 H 2.172325 3.105878 1.089782 1.807638 0.000000 6 C 1.423914 2.169912 2.434305 3.415975 2.773546 7 H 2.211566 3.094210 2.884537 3.933591 2.806948 8 C 2.740010 3.549218 2.519327 3.371072 2.604419 9 H 3.671710 4.571178 3.274176 4.113761 3.016194 10 C 2.548431 3.139472 1.912592 2.374537 2.336772 11 H 3.452560 4.030447 2.468974 2.617422 2.639717 12 H 2.568558 2.768541 2.287057 2.483227 3.066204 13 O 2.467913 3.199902 2.913077 3.892326 3.133542 14 Cl 2.692293 2.764668 3.996083 4.817267 4.505675 6 7 8 9 10 6 C 0.000000 7 H 1.103292 0.000000 8 C 2.477599 2.827220 0.000000 9 H 3.256481 3.280530 1.092531 0.000000 10 C 3.008213 3.594857 1.397205 2.189642 0.000000 11 H 4.008164 4.464670 2.143614 2.512332 1.085978 12 H 3.219659 4.057036 2.166519 3.108545 1.090243 13 O 1.611840 2.053692 1.311826 2.018323 2.381936 14 Cl 1.768714 2.385609 3.819459 4.616340 4.370265 11 12 13 14 11 H 0.000000 12 H 1.796178 0.000000 13 O 3.339958 2.758573 0.000000 14 Cl 5.445981 4.243062 2.627007 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 0.154453 -1.232340 0.008416 2 1 0 -0.231531 -1.804192 -0.833577 3 6 0 1.516608 -1.293582 0.313277 4 1 0 2.123049 -2.065556 -0.162653 5 1 0 1.885243 -1.040429 1.307081 6 6 0 -0.628524 -0.163361 0.529725 7 1 0 -0.690227 0.032840 1.613676 8 6 0 1.386254 1.213415 0.101181 9 1 0 1.853769 1.929399 0.781195 10 6 0 2.119443 0.265155 -0.616745 11 1 0 3.203531 0.285752 -0.556107 12 1 0 1.784889 -0.068514 -1.599277 13 8 0 0.074905 1.231207 0.131737 14 17 0 -2.224551 0.008548 -0.212903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4539245 1.5463718 1.2600113 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 189.8357933783 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001390 0.001244 -0.000755 Ang= -0.23 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) = 0.157128792050E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0007 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 0.000797405 -0.000869894 0.000029100 2 1 0.000149731 -0.000135986 -0.000224197 3 6 -0.001390336 0.000008188 0.003433317 4 1 0.000313419 0.000450004 -0.000291074 5 1 -0.000013387 -0.000074396 -0.000319908 6 6 -0.000983953 0.000117537 -0.002498307 7 1 0.000335419 0.000053784 -0.000017762 8 6 -0.000104086 -0.000707507 0.000902536 9 1 0.000119238 -0.000619971 -0.000233069 10 6 0.000595142 0.001339672 -0.002964371 11 1 -0.000280904 0.000119338 0.000180172 12 1 -0.000001160 -0.000388428 -0.000010707 13 8 0.000787486 0.000824413 0.001867065 14 17 -0.000324013 -0.000116754 0.000147205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433317 RMS 0.000987493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001934492 RMS 0.000560455 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09872 0.00461 0.00499 0.00779 0.00974 Eigenvalues --- 0.01234 0.01827 0.02095 0.02527 0.02561 Eigenvalues --- 0.03128 0.03335 0.03620 0.04411 0.04642 Eigenvalues --- 0.05413 0.05740 0.06956 0.07320 0.08289 Eigenvalues --- 0.11386 0.17931 0.21650 0.24238 0.24721 Eigenvalues --- 0.26787 0.27194 0.27510 0.28154 0.28656 Eigenvalues --- 0.31826 0.35673 0.43115 0.55777 0.62622 Eigenvalues --- 0.72655 Eigenvectors required to have negative eigenvalues: R8 D39 R9 D34 D16 1 -0.47477 0.21119 -0.19856 0.19282 0.18895 D36 D4 A24 A8 D11 1 -0.18302 -0.18008 0.16861 0.16294 -0.16044 RFO step: Lambda0=1.101357926D-04 Lambda=-1.16243660D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00985481 RMS(Int)= 0.00006835 Iteration 2 RMS(Cart)= 0.00006815 RMS(Int)= 0.00001679 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 -0.00006 0.00000 -0.00001 -0.00001 2.05706 R2 2.64032 0.00019 0.00000 -0.00265 -0.00264 2.63768 R3 2.69081 -0.00114 0.00000 0.00253 0.00253 2.69333 R4 5.17787 0.00193 0.00000 0.00651 0.00650 5.18437 R5 4.81584 0.00037 0.00000 0.00391 0.00390 4.81974 R6 2.06164 0.00035 0.00000 0.00119 0.00120 2.06284 R7 2.05939 -0.00004 0.00000 0.00023 0.00023 2.05962 R8 3.61428 -0.00122 0.00000 0.00794 0.00791 3.62219 R9 4.66569 -0.00045 0.00000 0.01185 0.01183 4.67752 R10 4.94621 -0.00053 0.00000 0.00557 0.00560 4.95181 R11 2.08492 0.00031 0.00000 0.00151 0.00151 2.08643 R12 3.34239 0.00026 0.00000 0.00320 0.00320 3.34559 R13 2.06458 -0.00004 0.00000 -0.00017 -0.00017 2.06442 R14 2.64033 0.00074 0.00000 -0.00310 -0.00308 2.63726 R15 2.47899 -0.00165 0.00000 0.00304 0.00304 2.48203 R16 2.05220 0.00045 0.00000 0.00027 0.00027 2.05247 R17 2.06026 0.00002 0.00000 0.00026 0.00026 2.06052 A1 2.08454 -0.00017 0.00000 0.00124 0.00126 2.08579 A2 2.07441 -0.00086 0.00000 -0.00178 -0.00178 2.07263 A3 2.28433 -0.00007 0.00000 0.01131 0.01129 2.29562 A4 1.97398 -0.00002 0.00000 0.00681 0.00682 1.98080 A5 2.08186 0.00117 0.00000 0.00134 0.00132 2.08318 A6 1.15212 -0.00036 0.00000 -0.00295 -0.00297 1.14915 A7 1.12042 0.00152 0.00000 -0.00151 -0.00146 1.11897 A8 1.64352 0.00152 0.00000 -0.00410 -0.00410 1.63942 A9 2.06890 0.00003 0.00000 0.00374 0.00375 2.07265 A10 2.11598 -0.00032 0.00000 -0.00042 -0.00042 2.11556 A11 2.16668 0.00077 0.00000 -0.00270 -0.00273 2.16396 A12 1.95429 -0.00009 0.00000 -0.00246 -0.00246 1.95183 A13 1.76130 -0.00004 0.00000 0.00168 0.00165 1.76295 A14 1.71884 0.00004 0.00000 -0.00276 -0.00276 1.71607 A15 1.51216 -0.00004 0.00000 0.00325 0.00325 1.51541 A16 2.12228 -0.00002 0.00000 -0.00335 -0.00337 2.11891 A17 1.99922 -0.00016 0.00000 -0.00064 -0.00066 1.99856 A18 1.92278 0.00024 0.00000 -0.00469 -0.00472 1.91806 A19 2.49545 0.00010 0.00000 -0.00211 -0.00213 2.49332 A20 1.11909 0.00133 0.00000 0.00074 0.00074 1.11983 A21 2.14128 0.00024 0.00000 0.00629 0.00631 2.14759 A22 1.98709 -0.00102 0.00000 -0.00799 -0.00801 1.97909 A23 2.14806 0.00081 0.00000 0.00137 0.00135 2.14942 A24 2.44521 0.00017 0.00000 0.00077 0.00072 2.44592 A25 1.37416 -0.00006 0.00000 -0.01238 -0.01238 1.36178 A26 1.70910 0.00064 0.00000 -0.00354 -0.00355 1.70555 A27 1.66300 -0.00014 0.00000 -0.00802 -0.00803 1.65497 A28 2.07405 -0.00044 0.00000 0.00342 0.00343 2.07748 A29 2.10569 -0.00011 0.00000 -0.00079 -0.00083 2.10486 A30 1.94170 0.00011 0.00000 0.00228 0.00227 1.94396 A31 1.13655 -0.00022 0.00000 0.00267 0.00263 1.13918 D1 -0.21882 -0.00053 0.00000 0.00646 0.00647 -0.21236 D2 -2.76510 0.00022 0.00000 0.00561 0.00560 -2.75950 D3 1.61260 -0.00010 0.00000 0.00352 0.00353 1.61614 D4 -3.04842 -0.00090 0.00000 0.00392 0.00392 -3.04450 D5 0.68849 -0.00016 0.00000 0.00306 0.00306 0.69154 D6 -1.21699 -0.00048 0.00000 0.00097 0.00099 -1.21600 D7 -2.39792 -0.00033 0.00000 -0.00533 -0.00530 -2.40322 D8 1.33899 0.00041 0.00000 -0.00618 -0.00617 1.33282 D9 -0.56649 0.00010 0.00000 -0.00827 -0.00824 -0.57473 D10 2.46288 -0.00043 0.00000 -0.02914 -0.02913 2.43375 D11 0.07970 -0.00060 0.00000 -0.01560 -0.01561 0.06409 D12 -0.98889 0.00006 0.00000 -0.02607 -0.02607 -1.01496 D13 2.91112 -0.00011 0.00000 -0.01253 -0.01255 2.89857 D14 -1.65072 0.00018 0.00000 -0.01614 -0.01615 -1.66687 D15 2.24929 0.00001 0.00000 -0.00261 -0.00263 2.24666 D16 -1.73823 0.00023 0.00000 -0.02437 -0.02435 -1.76258 D17 2.16178 0.00006 0.00000 -0.01084 -0.01083 2.15095 D18 -3.10245 0.00015 0.00000 0.00102 0.00103 -3.10141 D19 1.50663 0.00021 0.00000 0.01289 0.01290 1.51953 D20 -1.19933 -0.00034 0.00000 -0.00152 -0.00151 -1.20084 D21 -2.87344 -0.00027 0.00000 0.01036 0.01036 -2.86309 D22 1.31527 0.00013 0.00000 0.00730 0.00730 1.32258 D23 -0.35884 0.00019 0.00000 0.01918 0.01917 -0.33967 D24 -1.75165 0.00002 0.00000 0.02212 0.02212 -1.72953 D25 0.16384 0.00016 0.00000 0.01102 0.01101 0.17485 D26 2.36982 0.00016 0.00000 0.02393 0.02394 2.39376 D27 -1.99788 0.00030 0.00000 0.01283 0.01283 -1.98504 D28 -3.06916 0.00014 0.00000 0.01347 0.01349 -3.05567 D29 1.08495 0.00016 0.00000 0.01676 0.01675 1.10170 D30 -1.07149 0.00005 0.00000 0.01054 0.01055 -1.06094 D31 3.08262 0.00007 0.00000 0.01383 0.01381 3.09644 D32 1.92850 0.00001 0.00000 -0.00366 -0.00364 1.92485 D33 -0.08213 -0.00051 0.00000 -0.00625 -0.00624 -0.08837 D34 -2.59219 0.00021 0.00000 -0.01563 -0.01563 -2.60782 D35 -1.08081 -0.00028 0.00000 0.00021 0.00022 -1.08060 D36 -3.09144 -0.00081 0.00000 -0.00238 -0.00238 -3.09382 D37 0.68169 -0.00008 0.00000 -0.01177 -0.01177 0.66991 D38 0.27358 0.00029 0.00000 -0.01608 -0.01612 0.25746 D39 2.28198 0.00086 0.00000 -0.00633 -0.00636 2.27562 D40 -1.43598 0.00015 0.00000 0.00113 0.00112 -1.43486 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.036269 0.001800 NO RMS Displacement 0.009869 0.001200 NO Predicted change in Energy=-3.359946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446929 -1.276845 0.369109 2 1 0 -1.463401 -1.279540 -0.020402 3 6 0 0.126528 -0.074357 0.785546 4 1 0 -0.372692 0.861988 0.529328 5 1 0 1.208306 0.045538 0.842772 6 6 0 0.126737 -2.509532 0.796582 7 1 0 1.179579 -2.760410 0.578404 8 6 0 0.516984 -1.322625 2.937242 9 1 0 1.439683 -1.298746 3.521612 10 6 0 -0.240381 -0.182786 2.663754 11 1 0 0.048660 0.762549 3.113703 12 1 0 -1.321812 -0.250951 2.542116 13 8 0 0.272217 -2.494383 2.396708 14 17 0 -0.898365 -3.928161 0.530114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088549 0.000000 3 C 1.395798 2.151719 0.000000 4 H 2.146110 2.465358 1.091609 0.000000 5 H 2.170911 3.104660 1.089904 1.806763 0.000000 6 C 1.425251 2.169995 2.435200 3.418771 2.774942 7 H 2.211401 3.088184 2.892525 3.941284 2.818520 8 C 2.743452 3.559696 2.518019 3.370772 2.595496 9 H 3.673970 4.579751 3.272546 4.111841 3.006130 10 C 2.550495 3.146957 1.916780 2.380091 2.338119 11 H 3.455073 4.034732 2.475235 2.620385 2.648775 12 H 2.557311 2.764876 2.283509 2.488127 3.062217 13 O 2.471988 3.214130 2.910944 3.894642 3.121246 14 Cl 2.694289 2.763607 3.995930 4.818906 4.508447 6 7 8 9 10 6 C 0.000000 7 H 1.104091 0.000000 8 C 2.478602 2.840841 0.000000 9 H 3.258161 3.296451 1.092443 0.000000 10 C 3.005803 3.606816 1.395575 2.191781 0.000000 11 H 4.010194 4.485304 2.144391 2.519974 1.086120 12 H 3.200995 4.050988 2.164666 3.111775 1.090383 13 O 1.606797 2.049465 1.313433 2.014431 2.382761 14 Cl 1.770410 2.384078 3.819202 4.618371 4.360413 11 12 13 14 11 H 0.000000 12 H 1.797801 0.000000 13 O 3.342403 2.755913 0.000000 14 Cl 5.438248 4.212996 2.628718 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 0.155095 -1.236255 0.018413 2 1 0 -0.237610 -1.819962 -0.812254 3 6 0 1.517972 -1.292443 0.314489 4 1 0 2.126386 -2.066252 -0.157383 5 1 0 1.892351 -1.029560 1.303743 6 6 0 -0.627729 -0.161527 0.531723 7 1 0 -0.700519 0.030256 1.616591 8 6 0 1.388731 1.212903 0.097789 9 1 0 1.859011 1.929530 0.775074 10 6 0 2.111272 0.266393 -0.630005 11 1 0 3.196445 0.286369 -0.589318 12 1 0 1.756168 -0.075106 -1.602740 13 8 0 0.076409 1.231045 0.148670 14 17 0 -2.222091 0.009526 -0.218678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4346483 1.5479691 1.2620052 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 189.8276716749 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000481 -0.000455 0.000049 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) = 0.157165059632E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0007 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 0.000305192 -0.000313639 0.000361097 2 1 0.000041793 -0.000067049 -0.000027274 3 6 -0.000719768 0.000127981 0.001252964 4 1 0.000231491 -0.000044199 -0.000087781 5 1 -0.000037177 -0.000050221 -0.000077086 6 6 0.000076209 -0.000462474 -0.001559801 7 1 0.000350777 0.000189239 0.000029161 8 6 0.000060003 -0.000092583 0.000416166 9 1 0.000000631 -0.000227158 0.000012237 10 6 0.000329157 0.000806713 -0.001414577 11 1 -0.000273919 -0.000153252 -0.000002006 12 1 -0.000010727 -0.000102926 0.000276722 13 8 -0.000041240 0.000040633 0.000451356 14 17 -0.000312421 0.000348934 0.000368822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559801 RMS 0.000464560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630001 RMS 0.000221330 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08904 0.00092 0.00565 0.00808 0.00890 Eigenvalues --- 0.01238 0.01776 0.02002 0.02517 0.02535 Eigenvalues --- 0.03144 0.03388 0.03603 0.04352 0.04641 Eigenvalues --- 0.05414 0.05716 0.07034 0.07330 0.08286 Eigenvalues --- 0.11535 0.17944 0.21646 0.24236 0.24766 Eigenvalues --- 0.26800 0.27189 0.27510 0.28156 0.28707 Eigenvalues --- 0.31918 0.35621 0.43091 0.56115 0.62693 Eigenvalues --- 0.72691 Eigenvectors required to have negative eigenvalues: R8 D39 D36 D34 D11 1 -0.49254 0.21603 -0.20326 0.19116 -0.18776 R9 A24 D4 D13 A11 1 -0.18576 0.18340 -0.17751 -0.16880 0.15559 RFO step: Lambda0=2.195756122D-05 Lambda=-4.06607426D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01853330 RMS(Int)= 0.00025825 Iteration 2 RMS(Cart)= 0.00023649 RMS(Int)= 0.00006672 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 -0.00003 0.00000 -0.00030 -0.00030 2.05676 R2 2.63768 -0.00005 0.00000 -0.00459 -0.00458 2.63309 R3 2.69333 -0.00037 0.00000 0.00414 0.00414 2.69747 R4 5.18437 0.00054 0.00000 0.00658 0.00658 5.19095 R5 4.81974 0.00012 0.00000 0.00765 0.00763 4.82737 R6 2.06284 -0.00007 0.00000 -0.00206 -0.00205 2.06079 R7 2.05962 -0.00005 0.00000 0.00000 0.00000 2.05962 R8 3.62219 -0.00044 0.00000 0.01698 0.01687 3.63906 R9 4.67752 -0.00019 0.00000 0.03072 0.03061 4.70813 R10 4.95181 -0.00024 0.00000 0.02025 0.02038 4.97219 R11 2.08643 0.00029 0.00000 0.00230 0.00230 2.08873 R12 3.34559 -0.00015 0.00000 0.00332 0.00332 3.34891 R13 2.06442 0.00000 0.00000 -0.00014 -0.00014 2.06428 R14 2.63726 0.00032 0.00000 -0.00355 -0.00343 2.63383 R15 2.48203 -0.00021 0.00000 0.00445 0.00445 2.48648 R16 2.05247 -0.00005 0.00000 -0.00239 -0.00239 2.05008 R17 2.06052 -0.00001 0.00000 0.00023 0.00023 2.06076 A1 2.08579 -0.00012 0.00000 -0.00092 -0.00083 2.08496 A2 2.07263 -0.00028 0.00000 0.00161 0.00154 2.07417 A3 2.29562 -0.00011 0.00000 0.01603 0.01596 2.31158 A4 1.98080 -0.00008 0.00000 0.00696 0.00698 1.98778 A5 2.08318 0.00046 0.00000 0.00241 0.00233 2.08551 A6 1.14915 -0.00008 0.00000 -0.00411 -0.00420 1.14495 A7 1.11897 0.00060 0.00000 0.00228 0.00236 1.12133 A8 1.63942 0.00063 0.00000 -0.00109 -0.00108 1.63834 A9 2.07265 0.00003 0.00000 0.00444 0.00444 2.07710 A10 2.11556 -0.00017 0.00000 0.00233 0.00233 2.11789 A11 2.16396 0.00025 0.00000 -0.00843 -0.00851 2.15545 A12 1.95183 -0.00001 0.00000 -0.00251 -0.00253 1.94930 A13 1.76295 -0.00003 0.00000 0.00267 0.00255 1.76550 A14 1.71607 0.00001 0.00000 -0.00855 -0.00851 1.70757 A15 1.51541 0.00002 0.00000 0.00380 0.00377 1.51918 A16 2.11891 0.00001 0.00000 -0.00392 -0.00394 2.11497 A17 1.99856 -0.00050 0.00000 -0.00567 -0.00569 1.99287 A18 1.91806 0.00056 0.00000 0.00377 0.00375 1.92181 A19 2.49332 0.00004 0.00000 0.01183 0.01174 2.50506 A20 1.11983 0.00035 0.00000 -0.00138 -0.00133 1.11851 A21 2.14759 0.00003 0.00000 0.00431 0.00423 2.15182 A22 1.97909 -0.00021 0.00000 -0.00700 -0.00694 1.97215 A23 2.14942 0.00019 0.00000 0.00354 0.00353 2.15295 A24 2.44592 0.00011 0.00000 0.00686 0.00663 2.45255 A25 1.36178 0.00008 0.00000 -0.00913 -0.00908 1.35270 A26 1.70555 0.00020 0.00000 -0.00878 -0.00886 1.69669 A27 1.65497 0.00002 0.00000 -0.00039 -0.00040 1.65457 A28 2.07748 -0.00009 0.00000 0.00826 0.00824 2.08571 A29 2.10486 -0.00011 0.00000 -0.00360 -0.00359 2.10128 A30 1.94396 -0.00003 0.00000 -0.00593 -0.00589 1.93807 A31 1.13918 -0.00013 0.00000 -0.00009 -0.00029 1.13889 D1 -0.21236 -0.00026 0.00000 0.00889 0.00889 -0.20347 D2 -2.75950 0.00003 0.00000 0.00165 0.00160 -2.75790 D3 1.61614 -0.00008 0.00000 0.00123 0.00132 1.61746 D4 -3.04450 -0.00042 0.00000 -0.00262 -0.00259 -3.04708 D5 0.69154 -0.00014 0.00000 -0.00985 -0.00987 0.68167 D6 -1.21600 -0.00024 0.00000 -0.01027 -0.01016 -1.22616 D7 -2.40322 -0.00012 0.00000 -0.00827 -0.00816 -2.41138 D8 1.33282 0.00017 0.00000 -0.01551 -0.01545 1.31737 D9 -0.57473 0.00006 0.00000 -0.01593 -0.01573 -0.59046 D10 2.43375 -0.00012 0.00000 -0.04876 -0.04875 2.38500 D11 0.06409 -0.00044 0.00000 -0.04265 -0.04265 0.02144 D12 -1.01496 0.00007 0.00000 -0.03779 -0.03777 -1.05273 D13 2.89857 -0.00025 0.00000 -0.03169 -0.03167 2.86690 D14 -1.66687 0.00001 0.00000 -0.02976 -0.02979 -1.69665 D15 2.24666 -0.00031 0.00000 -0.02365 -0.02369 2.22297 D16 -1.76258 0.00009 0.00000 -0.04047 -0.04045 -1.80303 D17 2.15095 -0.00022 0.00000 -0.03436 -0.03435 2.11659 D18 -3.10141 0.00006 0.00000 0.01187 0.01190 -3.08951 D19 1.51953 -0.00003 0.00000 0.02985 0.02992 1.54945 D20 -1.20084 -0.00015 0.00000 0.00468 0.00468 -1.19616 D21 -2.86309 -0.00024 0.00000 0.02266 0.02270 -2.84039 D22 1.32258 -0.00005 0.00000 0.01182 0.01171 1.33429 D23 -0.33967 -0.00013 0.00000 0.02979 0.02973 -0.30994 D24 -1.72953 0.00002 0.00000 0.04397 0.04402 -1.68550 D25 0.17485 0.00008 0.00000 0.02506 0.02501 0.19986 D26 2.39376 0.00001 0.00000 0.04013 0.04024 2.43400 D27 -1.98504 0.00008 0.00000 0.02123 0.02123 -1.96382 D28 -3.05567 -0.00003 0.00000 0.02028 0.02035 -3.03532 D29 1.10170 0.00004 0.00000 0.02566 0.02570 1.12740 D30 -1.06094 -0.00005 0.00000 0.01592 0.01595 -1.04498 D31 3.09644 0.00002 0.00000 0.02130 0.02130 3.11774 D32 1.92485 0.00007 0.00000 0.01252 0.01252 1.93737 D33 -0.08837 -0.00022 0.00000 0.00147 0.00152 -0.08686 D34 -2.60782 0.00020 0.00000 0.00568 0.00568 -2.60214 D35 -1.08060 -0.00004 0.00000 0.00496 0.00494 -1.07566 D36 -3.09382 -0.00034 0.00000 -0.00608 -0.00606 -3.09988 D37 0.66991 0.00008 0.00000 -0.00188 -0.00189 0.66802 D38 0.25746 0.00009 0.00000 -0.03215 -0.03229 0.22517 D39 2.27562 0.00034 0.00000 -0.00973 -0.00977 2.26585 D40 -1.43486 -0.00006 0.00000 -0.01336 -0.01337 -1.44823 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.066923 0.001800 NO RMS Displacement 0.018577 0.001200 NO Predicted change in Energy=-9.796131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441692 -1.274373 0.365601 2 1 0 -1.452324 -1.273033 -0.038394 3 6 0 0.130837 -0.074766 0.783499 4 1 0 -0.360375 0.863951 0.525106 5 1 0 1.212009 0.042824 0.855156 6 6 0 0.126525 -2.511402 0.795103 7 1 0 1.170621 -2.777647 0.548768 8 6 0 0.527353 -1.314151 2.935622 9 1 0 1.443783 -1.285569 3.529429 10 6 0 -0.246653 -0.186252 2.668552 11 1 0 0.014108 0.761537 3.127474 12 1 0 -1.325920 -0.275447 2.540366 13 8 0 0.307631 -2.489128 2.385666 14 17 0 -0.930790 -3.914804 0.564640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088389 0.000000 3 C 1.393372 2.148896 0.000000 4 H 2.145806 2.465073 1.090525 0.000000 5 H 2.170115 3.102996 1.089906 1.804321 0.000000 6 C 1.427440 2.172796 2.436668 3.420962 2.775960 7 H 2.211998 3.080335 2.905480 3.950410 2.837365 8 C 2.746933 3.572896 2.514942 3.367904 2.576524 9 H 3.683063 4.595319 3.275668 4.111128 2.995009 10 C 2.554532 3.156310 1.925708 2.389607 2.338498 11 H 3.461305 4.038889 2.491435 2.631168 2.667385 12 H 2.551336 2.767880 2.291068 2.508342 3.063056 13 O 2.473414 3.233017 2.902987 3.892435 3.093725 14 Cl 2.692714 2.759457 3.990094 4.812841 4.509857 6 7 8 9 10 6 C 0.000000 7 H 1.105307 0.000000 8 C 2.485135 2.872749 0.000000 9 H 3.273282 3.344436 1.092367 0.000000 10 C 3.009219 3.635585 1.393761 2.192528 0.000000 11 H 4.020538 4.529136 2.146791 2.529067 1.084855 12 H 3.186697 4.057115 2.160962 3.109637 1.090507 13 O 1.600996 2.049925 1.315788 2.011862 2.385475 14 Cl 1.772165 2.389416 3.809349 4.619681 4.335504 11 12 13 14 11 H 0.000000 12 H 1.793240 0.000000 13 O 3.347127 2.755504 0.000000 14 Cl 5.415637 4.159873 2.623429 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 0.154770 -1.241891 0.033728 2 1 0 -0.245695 -1.842905 -0.780521 3 6 0 1.518619 -1.290554 0.314860 4 1 0 2.127507 -2.065464 -0.152060 5 1 0 1.906081 -1.009262 1.293963 6 6 0 -0.630176 -0.164971 0.545281 7 1 0 -0.719372 0.011966 1.632682 8 6 0 1.389210 1.211309 0.093804 9 1 0 1.870845 1.936413 0.753743 10 6 0 2.095123 0.270593 -0.654064 11 1 0 3.179741 0.293238 -0.654428 12 1 0 1.710285 -0.071384 -1.615395 13 8 0 0.076672 1.225651 0.185107 14 17 0 -2.212237 0.013840 -0.232970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3962537 1.5543992 1.2696902 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 189.8396843417 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000584 -0.000590 0.000006 Ang= -0.10 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) = 0.157311502864E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0007 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 0.000418289 0.000920549 -0.000139652 2 1 -0.000193628 -0.000317616 0.000392849 3 6 0.000223674 -0.000033975 -0.001044851 4 1 -0.000278892 0.000158011 0.000155638 5 1 -0.000003996 -0.000080701 -0.000014616 6 6 0.000322765 -0.000166169 0.001116345 7 1 -0.000209549 0.000073821 0.000446595 8 6 -0.000391094 0.001048879 0.000051835 9 1 0.000160197 -0.000129756 -0.000251717 10 6 -0.000610891 -0.001168222 0.001210269 11 1 0.000505963 -0.000011229 -0.000261814 12 1 0.000079766 0.000181151 -0.000540779 13 8 -0.000121265 -0.000717492 -0.001130518 14 17 0.000098662 0.000242748 0.000010418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210269 RMS 0.000519500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210131 RMS 0.000346224 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09322 0.00469 0.00532 0.00838 0.00948 Eigenvalues --- 0.01258 0.01777 0.02017 0.02453 0.02579 Eigenvalues --- 0.03122 0.03188 0.03541 0.04351 0.04635 Eigenvalues --- 0.05434 0.05690 0.07054 0.07338 0.08359 Eigenvalues --- 0.11512 0.17953 0.21613 0.24238 0.24776 Eigenvalues --- 0.26808 0.27188 0.27510 0.28155 0.28742 Eigenvalues --- 0.31760 0.35724 0.43056 0.56486 0.62707 Eigenvalues --- 0.72708 Eigenvectors required to have negative eigenvalues: R8 R9 D39 D36 D16 1 -0.49156 -0.21504 0.20762 -0.19085 0.17777 D34 D4 A11 A24 D11 1 0.17411 -0.16975 0.16631 0.16554 -0.15829 RFO step: Lambda0=3.519126422D-05 Lambda=-7.45791206D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01158745 RMS(Int)= 0.00009877 Iteration 2 RMS(Cart)= 0.00008366 RMS(Int)= 0.00002944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00003 0.00000 0.00043 0.00043 2.05719 R2 2.63309 -0.00020 0.00000 0.00196 0.00197 2.63506 R3 2.69747 0.00043 0.00000 -0.00204 -0.00204 2.69543 R4 5.19095 -0.00121 0.00000 -0.00352 -0.00353 5.18743 R5 4.82737 -0.00067 0.00000 -0.00490 -0.00491 4.82246 R6 2.06079 0.00015 0.00000 0.00135 0.00135 2.06214 R7 2.05962 -0.00001 0.00000 0.00002 0.00002 2.05964 R8 3.63906 0.00040 0.00000 -0.00886 -0.00891 3.63015 R9 4.70813 0.00004 0.00000 -0.01603 -0.01607 4.69206 R10 4.97219 0.00024 0.00000 -0.01001 -0.00996 4.96223 R11 2.08873 -0.00032 0.00000 -0.00147 -0.00147 2.08725 R12 3.34891 -0.00025 0.00000 -0.00219 -0.00219 3.34672 R13 2.06428 -0.00001 0.00000 0.00013 0.00013 2.06441 R14 2.63383 -0.00028 0.00000 0.00143 0.00149 2.63531 R15 2.48648 0.00113 0.00000 -0.00204 -0.00204 2.48444 R16 2.05008 0.00000 0.00000 0.00141 0.00141 2.05149 R17 2.06076 -0.00003 0.00000 -0.00035 -0.00035 2.06041 A1 2.08496 0.00010 0.00000 0.00045 0.00049 2.08545 A2 2.07417 0.00038 0.00000 -0.00233 -0.00237 2.07180 A3 2.31158 0.00001 0.00000 -0.01257 -0.01260 2.29898 A4 1.98778 0.00001 0.00000 -0.00550 -0.00549 1.98229 A5 2.08551 -0.00063 0.00000 -0.00037 -0.00041 2.08510 A6 1.14495 0.00031 0.00000 0.00404 0.00399 1.14895 A7 1.12133 -0.00106 0.00000 -0.00138 -0.00135 1.11998 A8 1.63834 -0.00101 0.00000 0.00081 0.00081 1.63914 A9 2.07710 0.00012 0.00000 -0.00097 -0.00097 2.07613 A10 2.11789 0.00003 0.00000 -0.00228 -0.00227 2.11562 A11 2.15545 -0.00042 0.00000 0.00463 0.00457 2.16002 A12 1.94930 0.00002 0.00000 0.00135 0.00134 1.95064 A13 1.76550 0.00011 0.00000 -0.00222 -0.00226 1.76324 A14 1.70757 0.00004 0.00000 0.00504 0.00505 1.71262 A15 1.51918 0.00006 0.00000 -0.00296 -0.00296 1.51622 A16 2.11497 0.00037 0.00000 0.00262 0.00261 2.11758 A17 1.99287 -0.00023 0.00000 0.00185 0.00185 1.99472 A18 1.92181 0.00000 0.00000 0.00011 0.00010 1.92191 A19 2.50506 -0.00014 0.00000 -0.00551 -0.00554 2.49952 A20 1.11851 -0.00060 0.00000 0.00017 0.00018 1.11868 A21 2.15182 0.00004 0.00000 -0.00136 -0.00137 2.15046 A22 1.97215 0.00029 0.00000 0.00232 0.00233 1.97448 A23 2.15295 -0.00037 0.00000 -0.00152 -0.00153 2.15141 A24 2.45255 -0.00013 0.00000 -0.00277 -0.00288 2.44967 A25 1.35270 -0.00013 0.00000 0.00481 0.00483 1.35753 A26 1.69669 -0.00021 0.00000 0.00710 0.00706 1.70375 A27 1.65457 -0.00012 0.00000 -0.00221 -0.00222 1.65235 A28 2.08571 0.00017 0.00000 -0.00673 -0.00672 2.07899 A29 2.10128 0.00010 0.00000 0.00310 0.00311 2.10438 A30 1.93807 0.00005 0.00000 0.00432 0.00431 1.94238 A31 1.13889 0.00020 0.00000 -0.00077 -0.00085 1.13804 D1 -0.20347 0.00021 0.00000 -0.00639 -0.00639 -0.20986 D2 -2.75790 -0.00014 0.00000 -0.00317 -0.00320 -2.76110 D3 1.61746 0.00011 0.00000 -0.00076 -0.00072 1.61673 D4 -3.04708 0.00068 0.00000 0.00250 0.00252 -3.04457 D5 0.68167 0.00033 0.00000 0.00571 0.00571 0.68738 D6 -1.22616 0.00058 0.00000 0.00813 0.00818 -1.21798 D7 -2.41138 0.00010 0.00000 0.00675 0.00680 -2.40459 D8 1.31737 -0.00025 0.00000 0.00996 0.00999 1.32736 D9 -0.59046 0.00000 0.00000 0.01238 0.01246 -0.57800 D10 2.38500 0.00051 0.00000 0.03151 0.03151 2.41651 D11 0.02144 0.00036 0.00000 0.02560 0.02559 0.04703 D12 -1.05273 0.00000 0.00000 0.02315 0.02316 -1.02957 D13 2.86690 -0.00016 0.00000 0.01723 0.01724 2.88414 D14 -1.69665 0.00011 0.00000 0.01695 0.01694 -1.67971 D15 2.22297 -0.00005 0.00000 0.01103 0.01102 2.23399 D16 -1.80303 0.00000 0.00000 0.02448 0.02449 -1.77854 D17 2.11659 -0.00016 0.00000 0.01857 0.01857 2.13517 D18 -3.08951 -0.00036 0.00000 -0.01254 -0.01251 -3.10201 D19 1.54945 -0.00013 0.00000 -0.01891 -0.01887 1.53058 D20 -1.19616 0.00002 0.00000 -0.00648 -0.00648 -1.20265 D21 -2.84039 0.00025 0.00000 -0.01285 -0.01284 -2.85323 D22 1.33429 -0.00003 0.00000 -0.01113 -0.01117 1.32312 D23 -0.30994 0.00020 0.00000 -0.01750 -0.01753 -0.32747 D24 -1.68550 -0.00018 0.00000 -0.03234 -0.03233 -1.71783 D25 0.19986 -0.00028 0.00000 -0.02018 -0.02020 0.17966 D26 2.43400 -0.00004 0.00000 -0.02802 -0.02799 2.40602 D27 -1.96382 -0.00014 0.00000 -0.01586 -0.01586 -1.97967 D28 -3.03532 0.00002 0.00000 -0.01327 -0.01324 -3.04856 D29 1.12740 -0.00002 0.00000 -0.01725 -0.01722 1.11018 D30 -1.04498 0.00009 0.00000 -0.01099 -0.01098 -1.05597 D31 3.11774 0.00005 0.00000 -0.01497 -0.01496 3.10277 D32 1.93737 -0.00018 0.00000 -0.00492 -0.00491 1.93246 D33 -0.08686 0.00016 0.00000 0.00023 0.00025 -0.08660 D34 -2.60214 -0.00042 0.00000 -0.00243 -0.00242 -2.60456 D35 -1.07566 0.00023 0.00000 0.00064 0.00064 -1.07502 D36 -3.09988 0.00056 0.00000 0.00580 0.00581 -3.09408 D37 0.66802 -0.00002 0.00000 0.00313 0.00313 0.67115 D38 0.22517 -0.00005 0.00000 0.02277 0.02272 0.24789 D39 2.26585 -0.00037 0.00000 0.00833 0.00831 2.27417 D40 -1.44823 0.00017 0.00000 0.01080 0.01080 -1.43743 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.043341 0.001800 NO RMS Displacement 0.011585 0.001200 NO Predicted change in Energy=-2.006397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444180 -1.275936 0.367529 2 1 0 -1.459356 -1.278884 -0.025526 3 6 0 0.127325 -0.073944 0.783450 4 1 0 -0.369283 0.863495 0.527727 5 1 0 1.208877 0.045571 0.845702 6 6 0 0.128325 -2.510248 0.795558 7 1 0 1.177881 -2.766663 0.566070 8 6 0 0.520021 -1.319692 2.937315 9 1 0 1.439040 -1.296097 3.527458 10 6 0 -0.242441 -0.184168 2.665292 11 1 0 0.037043 0.761176 3.119981 12 1 0 -1.322889 -0.258768 2.539296 13 8 0 0.286892 -2.492707 2.391286 14 17 0 -0.912141 -3.921396 0.545448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088616 0.000000 3 C 1.394415 2.150320 0.000000 4 H 2.146728 2.466604 1.091240 0.000000 5 H 2.169707 3.103657 1.089915 1.805740 0.000000 6 C 1.426358 2.170523 2.436335 3.420744 2.775306 7 H 2.211960 3.085205 2.898562 3.946294 2.826273 8 C 2.745068 3.563429 2.518975 3.370947 2.591006 9 H 3.678597 4.585269 3.277780 4.114882 3.007468 10 C 2.551934 3.149569 1.920991 2.383877 2.338805 11 H 3.457946 4.036739 2.482932 2.625899 2.656619 12 H 2.554081 2.763616 2.284792 2.493040 3.061163 13 O 2.471961 3.219275 2.908783 3.894549 3.111550 14 Cl 2.692415 2.758320 3.992496 4.815620 4.508403 6 7 8 9 10 6 C 0.000000 7 H 1.104527 0.000000 8 C 2.481527 2.854700 0.000000 9 H 3.264264 3.316714 1.092438 0.000000 10 C 3.007328 3.618471 1.394547 2.192509 0.000000 11 H 4.014161 4.502179 2.143979 2.522698 1.085600 12 H 3.196218 4.054259 2.163399 3.111393 1.090324 13 O 1.603683 2.049471 1.314710 2.012513 2.384246 14 Cl 1.771006 2.387891 3.813263 4.616560 4.348460 11 12 13 14 11 H 0.000000 12 H 1.796356 0.000000 13 O 3.343826 2.757496 0.000000 14 Cl 5.427305 4.190345 2.624109 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 0.155066 -1.238377 0.025166 2 1 0 -0.241682 -1.826530 -0.800516 3 6 0 1.518192 -1.292724 0.313833 4 1 0 2.127533 -2.065738 -0.157291 5 1 0 1.898087 -1.023360 1.299245 6 6 0 -0.628674 -0.163144 0.539094 7 1 0 -0.707354 0.022257 1.625103 8 6 0 1.387781 1.213342 0.095059 9 1 0 1.861127 1.935847 0.763902 10 6 0 2.104256 0.268789 -0.639274 11 1 0 3.189307 0.292132 -0.613831 12 1 0 1.738258 -0.075246 -1.606999 13 8 0 0.074989 1.228359 0.164422 14 17 0 -2.216759 0.010968 -0.225191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4164816 1.5518621 1.2658396 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 189.8417098702 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 0.000390 -0.000142 Ang= 0.06 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) = 0.157108282806E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0007 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 0.000126293 0.000275834 0.000066568 2 1 -0.000027579 -0.000086669 0.000068286 3 6 -0.000057660 0.000064400 0.000159087 4 1 -0.000000036 -0.000076680 -0.000022408 5 1 -0.000002884 -0.000021587 0.000029011 6 6 0.000076451 -0.000196897 -0.000132613 7 1 0.000053513 0.000046015 0.000108142 8 6 0.000007970 0.000236643 -0.000009661 9 1 0.000039045 -0.000073928 -0.000058640 10 6 -0.000020261 -0.000001392 0.000015115 11 1 -0.000048276 -0.000001674 -0.000146391 12 1 0.000002541 0.000001980 -0.000006714 13 8 -0.000066147 -0.000229679 -0.000140648 14 17 -0.000082969 0.000063633 0.000070867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275834 RMS 0.000099123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275069 RMS 0.000054450 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09104 0.00410 0.00544 0.00808 0.00947 Eigenvalues --- 0.01326 0.01758 0.01992 0.02462 0.02575 Eigenvalues --- 0.03115 0.03157 0.03521 0.04339 0.04629 Eigenvalues --- 0.05453 0.05661 0.07035 0.07338 0.08324 Eigenvalues --- 0.11416 0.18004 0.21631 0.24243 0.24812 Eigenvalues --- 0.26803 0.27183 0.27508 0.28154 0.28744 Eigenvalues --- 0.31528 0.35568 0.43080 0.56665 0.62738 Eigenvalues --- 0.72571 Eigenvectors required to have negative eigenvalues: R8 R9 D39 D36 D34 1 -0.49419 -0.21197 0.20669 -0.19145 0.17897 D16 A11 D4 A24 D11 1 0.16981 0.16860 -0.16813 0.16693 -0.15307 RFO step: Lambda0=6.195959466D-08 Lambda=-3.12091378D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178933 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 0.00000 0.00000 0.00015 0.00015 2.05734 R2 2.63506 -0.00006 0.00000 -0.00015 -0.00015 2.63491 R3 2.69543 0.00011 0.00000 0.00007 0.00007 2.69549 R4 5.18743 -0.00018 0.00000 -0.00196 -0.00196 5.18547 R5 4.82246 -0.00008 0.00000 0.00138 0.00138 4.82383 R6 2.06214 -0.00004 0.00000 -0.00025 -0.00025 2.06190 R7 2.05964 0.00000 0.00000 -0.00007 -0.00007 2.05957 R8 3.63015 -0.00003 0.00000 0.00013 0.00013 3.63028 R9 4.69206 -0.00007 0.00000 -0.00535 -0.00536 4.68671 R10 4.96223 -0.00002 0.00000 -0.00239 -0.00239 4.95984 R11 2.08725 0.00002 0.00000 -0.00015 -0.00015 2.08710 R12 3.34672 -0.00001 0.00000 -0.00009 -0.00009 3.34663 R13 2.06441 0.00000 0.00000 -0.00008 -0.00008 2.06433 R14 2.63531 0.00006 0.00000 0.00009 0.00009 2.63540 R15 2.48444 0.00028 0.00000 0.00042 0.00042 2.48486 R16 2.05149 -0.00002 0.00000 -0.00030 -0.00030 2.05119 R17 2.06041 0.00000 0.00000 0.00010 0.00010 2.06052 A1 2.08545 0.00000 0.00000 0.00003 0.00003 2.08548 A2 2.07180 -0.00002 0.00000 -0.00104 -0.00104 2.07075 A3 2.29898 0.00000 0.00000 -0.00109 -0.00109 2.29789 A4 1.98229 -0.00001 0.00000 -0.00085 -0.00085 1.98144 A5 2.08510 0.00000 0.00000 0.00062 0.00062 2.08572 A6 1.14895 0.00002 0.00000 -0.00017 -0.00017 1.14878 A7 1.11998 -0.00005 0.00000 0.00048 0.00048 1.12046 A8 1.63914 -0.00003 0.00000 0.00059 0.00059 1.63973 A9 2.07613 -0.00003 0.00000 -0.00231 -0.00231 2.07382 A10 2.11562 0.00000 0.00000 0.00064 0.00064 2.11626 A11 2.16002 0.00000 0.00000 0.00165 0.00165 2.16167 A12 1.95064 0.00003 0.00000 0.00095 0.00095 1.95159 A13 1.76324 0.00003 0.00000 0.00155 0.00155 1.76479 A14 1.71262 -0.00001 0.00000 -0.00088 -0.00089 1.71173 A15 1.51622 0.00000 0.00000 -0.00143 -0.00143 1.51479 A16 2.11758 0.00009 0.00000 0.00092 0.00092 2.11850 A17 1.99472 -0.00015 0.00000 0.00035 0.00035 1.99507 A18 1.92191 0.00011 0.00000 0.00040 0.00040 1.92231 A19 2.49952 -0.00004 0.00000 -0.00313 -0.00313 2.49639 A20 1.11868 -0.00004 0.00000 0.00006 0.00006 1.11875 A21 2.15046 0.00001 0.00000 0.00055 0.00055 2.15100 A22 1.97448 0.00001 0.00000 -0.00011 -0.00011 1.97437 A23 2.15141 -0.00002 0.00000 -0.00044 -0.00044 2.15097 A24 2.44967 -0.00002 0.00000 -0.00378 -0.00378 2.44589 A25 1.35753 0.00002 0.00000 0.00175 0.00175 1.35927 A26 1.70375 -0.00006 0.00000 -0.00116 -0.00116 1.70260 A27 1.65235 0.00002 0.00000 0.00138 0.00138 1.65373 A28 2.07899 0.00005 0.00000 0.00266 0.00265 2.08165 A29 2.10438 -0.00001 0.00000 -0.00014 -0.00014 2.10424 A30 1.94238 -0.00002 0.00000 -0.00067 -0.00067 1.94171 A31 1.13804 0.00000 0.00000 0.00227 0.00227 1.14031 D1 -0.20986 -0.00003 0.00000 -0.00291 -0.00291 -0.21276 D2 -2.76110 -0.00003 0.00000 -0.00182 -0.00182 -2.76292 D3 1.61673 -0.00002 0.00000 -0.00173 -0.00173 1.61500 D4 -3.04457 0.00002 0.00000 -0.00129 -0.00129 -3.04586 D5 0.68738 0.00003 0.00000 -0.00021 -0.00021 0.68717 D6 -1.21798 0.00003 0.00000 -0.00012 -0.00012 -1.21809 D7 -2.40459 -0.00004 0.00000 -0.00158 -0.00158 -2.40617 D8 1.32736 -0.00004 0.00000 -0.00050 -0.00050 1.32686 D9 -0.57800 -0.00003 0.00000 -0.00040 -0.00040 -0.57840 D10 2.41651 0.00007 0.00000 0.00466 0.00466 2.42117 D11 0.04703 -0.00004 0.00000 0.00232 0.00232 0.04935 D12 -1.02957 0.00002 0.00000 0.00324 0.00324 -1.02633 D13 2.88414 -0.00009 0.00000 0.00091 0.00091 2.88504 D14 -1.67971 0.00006 0.00000 0.00377 0.00377 -1.67594 D15 2.23399 -0.00005 0.00000 0.00143 0.00143 2.23543 D16 -1.77854 0.00003 0.00000 0.00362 0.00362 -1.77492 D17 2.13517 -0.00008 0.00000 0.00128 0.00128 2.13645 D18 -3.10201 -0.00006 0.00000 -0.00242 -0.00242 -3.10443 D19 1.53058 -0.00004 0.00000 -0.00351 -0.00351 1.52707 D20 -1.20265 -0.00004 0.00000 -0.00232 -0.00232 -1.20496 D21 -2.85323 -0.00002 0.00000 -0.00340 -0.00341 -2.85664 D22 1.32312 0.00001 0.00000 -0.00163 -0.00163 1.32148 D23 -0.32747 0.00003 0.00000 -0.00272 -0.00272 -0.33019 D24 -1.71783 0.00000 0.00000 -0.00105 -0.00105 -1.71888 D25 0.17966 -0.00001 0.00000 -0.00069 -0.00069 0.17897 D26 2.40602 0.00004 0.00000 0.00014 0.00014 2.40616 D27 -1.97967 0.00003 0.00000 0.00049 0.00049 -1.97918 D28 -3.04856 -0.00005 0.00000 -0.00263 -0.00263 -3.05119 D29 1.11018 -0.00003 0.00000 -0.00256 -0.00256 1.10762 D30 -1.05597 -0.00001 0.00000 -0.00150 -0.00150 -1.05746 D31 3.10277 0.00000 0.00000 -0.00143 -0.00143 3.10134 D32 1.93246 -0.00003 0.00000 -0.00268 -0.00268 1.92977 D33 -0.08660 0.00000 0.00000 0.00126 0.00126 -0.08534 D34 -2.60456 -0.00005 0.00000 -0.00180 -0.00180 -2.60637 D35 -1.07502 0.00000 0.00000 -0.00271 -0.00270 -1.07772 D36 -3.09408 0.00004 0.00000 0.00124 0.00124 -3.09284 D37 0.67115 -0.00001 0.00000 -0.00183 -0.00183 0.66932 D38 0.24789 -0.00001 0.00000 0.00049 0.00048 0.24837 D39 2.27417 -0.00006 0.00000 -0.00239 -0.00240 2.27177 D40 -1.43743 -0.00001 0.00000 0.00045 0.00045 -1.43698 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006504 0.001800 NO RMS Displacement 0.001789 0.001200 NO Predicted change in Energy=-1.528721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443552 -1.275792 0.367755 2 1 0 -1.459148 -1.279137 -0.024431 3 6 0 0.127399 -0.073859 0.784346 4 1 0 -0.370426 0.862194 0.526491 5 1 0 1.208761 0.046503 0.847582 6 6 0 0.128459 -2.510573 0.795210 7 1 0 1.178771 -2.766626 0.569184 8 6 0 0.519781 -1.319938 2.936751 9 1 0 1.440547 -1.297486 3.524133 10 6 0 -0.242395 -0.183797 2.666270 11 1 0 0.037747 0.762926 3.117293 12 1 0 -1.323113 -0.257841 2.541792 13 8 0 0.283450 -2.493017 2.391706 14 17 0 -0.911167 -3.921820 0.542504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088695 0.000000 3 C 1.394336 2.150336 0.000000 4 H 2.145117 2.464575 1.091108 0.000000 5 H 2.169985 3.104105 1.089876 1.806180 0.000000 6 C 1.426394 2.169964 2.436738 3.420038 2.776406 7 H 2.212486 3.086037 2.898736 3.945906 2.827030 8 C 2.744030 3.561801 2.517841 3.370983 2.589688 9 H 3.676006 4.582671 3.275370 4.114572 3.003990 10 C 2.552663 3.149624 1.921060 2.385193 2.338059 11 H 3.456585 4.034990 2.480098 2.624636 2.652570 12 H 2.556617 2.765330 2.286143 2.494700 3.061594 13 O 2.471143 3.216811 2.908656 3.894101 3.112825 14 Cl 2.692706 2.757802 3.992982 4.814504 4.509407 6 7 8 9 10 6 C 0.000000 7 H 1.104448 0.000000 8 C 2.481319 2.851762 0.000000 9 H 3.261928 3.310381 1.092397 0.000000 10 C 3.008702 3.617802 1.394593 2.192835 0.000000 11 H 4.014485 4.500281 2.145525 2.525601 1.085442 12 H 3.198814 4.055196 2.163400 3.111859 1.090379 13 O 1.604098 2.048914 1.314930 2.012600 2.384197 14 Cl 1.770961 2.388101 3.814422 4.616037 4.350914 11 12 13 14 11 H 0.000000 12 H 1.795857 0.000000 13 O 3.344848 2.756734 0.000000 14 Cl 5.429256 4.194233 2.624526 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 0.155153 -1.237707 0.025014 2 1 0 -0.241580 -1.824430 -0.801796 3 6 0 1.518196 -1.292462 0.313616 4 1 0 2.124988 -2.067060 -0.157890 5 1 0 1.898837 -1.023378 1.298774 6 6 0 -0.629037 -0.162701 0.538830 7 1 0 -0.706263 0.025189 1.624435 8 6 0 1.388275 1.212607 0.096202 9 1 0 1.859929 1.933144 0.768289 10 6 0 2.105861 0.269129 -0.638515 11 1 0 3.190781 0.288286 -0.610819 12 1 0 1.741223 -0.073272 -1.607395 13 8 0 0.075066 1.228359 0.161576 14 17 0 -2.217595 0.010674 -0.224535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4203637 1.5509015 1.2652866 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 189.8386212842 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000041 0.000040 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) = 0.157103510782E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0007 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 0.000080493 -0.000057331 0.000110031 2 1 -0.000004202 -0.000030094 -0.000004884 3 6 -0.000121378 0.000003348 0.000006296 4 1 0.000046037 0.000110977 0.000107986 5 1 -0.000005454 -0.000011079 -0.000042106 6 6 0.000060096 -0.000093740 -0.000041248 7 1 0.000035755 0.000040031 -0.000026377 8 6 -0.000035271 0.000146868 0.000106754 9 1 0.000021854 -0.000011478 -0.000042709 10 6 -0.000050403 -0.000042502 -0.000301366 11 1 0.000045910 -0.000085914 0.000075052 12 1 0.000026210 -0.000050764 -0.000044796 13 8 -0.000064826 -0.000045899 0.000020819 14 17 -0.000034818 0.000127577 0.000076548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301366 RMS 0.000079522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132075 RMS 0.000041915 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09014 0.00061 0.00541 0.00810 0.00947 Eigenvalues --- 0.01667 0.01773 0.02146 0.02457 0.02905 Eigenvalues --- 0.03107 0.03313 0.03617 0.04348 0.04707 Eigenvalues --- 0.05465 0.05634 0.07118 0.07389 0.08204 Eigenvalues --- 0.11499 0.17969 0.21648 0.24257 0.24880 Eigenvalues --- 0.26789 0.27181 0.27507 0.28149 0.28737 Eigenvalues --- 0.31377 0.35518 0.43157 0.56842 0.62770 Eigenvalues --- 0.72466 Eigenvectors required to have negative eigenvalues: R8 R9 D39 D36 D34 1 -0.49385 -0.21887 0.20246 -0.18659 0.17833 A11 D16 D4 A24 D1 1 0.17373 0.17190 -0.16589 0.16079 -0.15347 RFO step: Lambda0=1.694890291D-08 Lambda=-3.93087129D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577069 RMS(Int)= 0.00002670 Iteration 2 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05734 0.00001 0.00000 0.00048 0.00048 2.05782 R2 2.63491 0.00003 0.00000 -0.00037 -0.00037 2.63454 R3 2.69549 -0.00004 0.00000 -0.00001 -0.00001 2.69548 R4 5.18547 -0.00002 0.00000 -0.00242 -0.00242 5.18304 R5 4.82383 -0.00011 0.00000 -0.00270 -0.00270 4.82114 R6 2.06190 0.00005 0.00000 0.00036 0.00036 2.06226 R7 2.05957 -0.00001 0.00000 0.00029 0.00029 2.05986 R8 3.63028 -0.00005 0.00000 0.00141 0.00141 3.63168 R9 4.68671 -0.00001 0.00000 -0.00156 -0.00157 4.68514 R10 4.95984 -0.00004 0.00000 -0.00958 -0.00957 4.95027 R11 2.08710 0.00003 0.00000 -0.00033 -0.00033 2.08677 R12 3.34663 -0.00009 0.00000 -0.00205 -0.00205 3.34458 R13 2.06433 0.00000 0.00000 -0.00034 -0.00034 2.06399 R14 2.63540 -0.00008 0.00000 -0.00061 -0.00060 2.63480 R15 2.48486 0.00004 0.00000 0.00004 0.00004 2.48490 R16 2.05119 0.00000 0.00000 0.00000 -0.00001 2.05118 R17 2.06052 -0.00002 0.00000 -0.00031 -0.00031 2.06021 A1 2.08548 -0.00001 0.00000 0.00115 0.00116 2.08665 A2 2.07075 0.00001 0.00000 -0.00258 -0.00259 2.06816 A3 2.29789 -0.00003 0.00000 -0.00792 -0.00793 2.28996 A4 1.98144 -0.00001 0.00000 -0.00424 -0.00424 1.97720 A5 2.08572 0.00000 0.00000 0.00017 0.00017 2.08589 A6 1.14878 0.00002 0.00000 0.00293 0.00293 1.15171 A7 1.12046 -0.00001 0.00000 -0.00055 -0.00054 1.11991 A8 1.63973 -0.00002 0.00000 0.00009 0.00009 1.63982 A9 2.07382 0.00009 0.00000 0.00602 0.00601 2.07983 A10 2.11626 -0.00002 0.00000 -0.00156 -0.00156 2.11470 A11 2.16167 -0.00005 0.00000 -0.00097 -0.00098 2.16069 A12 1.95159 -0.00005 0.00000 -0.00173 -0.00173 1.94986 A13 1.76479 -0.00001 0.00000 -0.00533 -0.00532 1.75947 A14 1.71173 0.00003 0.00000 0.00206 0.00206 1.71379 A15 1.51479 0.00002 0.00000 -0.00046 -0.00046 1.51434 A16 2.11850 -0.00001 0.00000 -0.00064 -0.00064 2.11786 A17 1.99507 -0.00013 0.00000 0.00041 0.00041 1.99548 A18 1.92231 0.00013 0.00000 0.00251 0.00250 1.92481 A19 2.49639 0.00001 0.00000 -0.00812 -0.00812 2.48827 A20 1.11875 0.00001 0.00000 -0.00055 -0.00054 1.11820 A21 2.15100 0.00002 0.00000 0.00233 0.00233 2.15333 A22 1.97437 0.00000 0.00000 0.00071 0.00071 1.97508 A23 2.15097 -0.00002 0.00000 -0.00354 -0.00355 2.14743 A24 2.44589 0.00005 0.00000 -0.00066 -0.00068 2.44521 A25 1.35927 -0.00003 0.00000 0.00080 0.00080 1.36008 A26 1.70260 0.00006 0.00000 0.00239 0.00239 1.70498 A27 1.65373 -0.00002 0.00000 -0.00107 -0.00107 1.65266 A28 2.08165 -0.00007 0.00000 -0.00365 -0.00365 2.07800 A29 2.10424 0.00000 0.00000 0.00021 0.00021 2.10445 A30 1.94171 0.00003 0.00000 0.00379 0.00378 1.94549 A31 1.14031 0.00000 0.00000 0.00074 0.00073 1.14104 D1 -0.21276 0.00002 0.00000 -0.00097 -0.00096 -0.21373 D2 -2.76292 -0.00001 0.00000 -0.00565 -0.00566 -2.76858 D3 1.61500 0.00002 0.00000 -0.00269 -0.00269 1.61231 D4 -3.04586 0.00003 0.00000 0.00404 0.00405 -3.04181 D5 0.68717 0.00001 0.00000 -0.00065 -0.00065 0.68652 D6 -1.21809 0.00003 0.00000 0.00232 0.00232 -1.21577 D7 -2.40617 0.00004 0.00000 0.00728 0.00729 -2.39888 D8 1.32686 0.00002 0.00000 0.00260 0.00260 1.32946 D9 -0.57840 0.00004 0.00000 0.00556 0.00556 -0.57284 D10 2.42117 0.00000 0.00000 0.01779 0.01779 2.43896 D11 0.04935 -0.00004 0.00000 0.01371 0.01371 0.06306 D12 -1.02633 -0.00001 0.00000 0.01348 0.01349 -1.01284 D13 2.88504 -0.00005 0.00000 0.00940 0.00940 2.89445 D14 -1.67594 -0.00003 0.00000 0.00897 0.00897 -1.66697 D15 2.23543 -0.00007 0.00000 0.00489 0.00489 2.24032 D16 -1.77492 -0.00002 0.00000 0.01175 0.01175 -1.76317 D17 2.13645 -0.00006 0.00000 0.00767 0.00767 2.14412 D18 -3.10443 0.00000 0.00000 -0.00990 -0.00989 -3.11432 D19 1.52707 -0.00002 0.00000 -0.01348 -0.01346 1.51361 D20 -1.20496 0.00000 0.00000 -0.00469 -0.00469 -1.20966 D21 -2.85664 -0.00001 0.00000 -0.00826 -0.00827 -2.86491 D22 1.32148 -0.00001 0.00000 -0.00788 -0.00789 1.31359 D23 -0.33019 -0.00002 0.00000 -0.01146 -0.01147 -0.34166 D24 -1.71888 -0.00004 0.00000 -0.01635 -0.01635 -1.73523 D25 0.17897 -0.00002 0.00000 -0.00957 -0.00957 0.16940 D26 2.40616 -0.00003 0.00000 -0.01185 -0.01185 2.39431 D27 -1.97918 -0.00001 0.00000 -0.00507 -0.00507 -1.98425 D28 -3.05119 0.00007 0.00000 0.00031 0.00032 -3.05087 D29 1.10762 0.00007 0.00000 -0.00012 -0.00011 1.10751 D30 -1.05746 0.00003 0.00000 -0.00223 -0.00223 -1.05969 D31 3.10134 0.00002 0.00000 -0.00265 -0.00265 3.09869 D32 1.92977 -0.00002 0.00000 -0.00891 -0.00891 1.92086 D33 -0.08534 -0.00007 0.00000 -0.00675 -0.00675 -0.09209 D34 -2.60637 -0.00001 0.00000 -0.00864 -0.00864 -2.61501 D35 -1.07772 -0.00002 0.00000 -0.00411 -0.00411 -1.08183 D36 -3.09284 -0.00006 0.00000 -0.00195 -0.00194 -3.09478 D37 0.66932 -0.00001 0.00000 -0.00384 -0.00384 0.66549 D38 0.24837 0.00002 0.00000 0.00829 0.00829 0.25666 D39 2.27177 0.00006 0.00000 0.00176 0.00176 2.27353 D40 -1.43698 0.00000 0.00000 0.00259 0.00259 -1.43439 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.026124 0.001800 NO RMS Displacement 0.005773 0.001200 NO Predicted change in Energy=-1.959440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444471 -1.276474 0.368737 2 1 0 -1.462992 -1.283253 -0.016468 3 6 0 0.126494 -0.073610 0.781951 4 1 0 -0.370259 0.864971 0.530483 5 1 0 1.208272 0.046027 0.842023 6 6 0 0.129673 -2.510248 0.796219 7 1 0 1.183075 -2.759690 0.578181 8 6 0 0.516102 -1.321243 2.937387 9 1 0 1.441085 -1.302326 3.517891 10 6 0 -0.241914 -0.183185 2.664927 11 1 0 0.045519 0.761898 3.114792 12 1 0 -1.322707 -0.253453 2.540367 13 8 0 0.269626 -2.493550 2.395127 14 17 0 -0.902390 -3.924126 0.534972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088951 0.000000 3 C 1.394141 2.151087 0.000000 4 H 2.148827 2.471455 1.091299 0.000000 5 H 2.169002 3.104778 1.090030 1.805405 0.000000 6 C 1.426387 2.168537 2.436682 3.422375 2.774890 7 H 2.211946 3.087903 2.893599 3.943766 2.818208 8 C 2.742748 3.555772 2.520771 3.370216 2.595973 9 H 3.670580 4.574463 3.274639 4.111295 3.005416 10 C 2.551235 3.145006 1.921804 2.381377 2.340632 11 H 3.454833 4.032746 2.479270 2.619570 2.651405 12 H 2.556139 2.759995 2.285728 2.489511 3.062665 13 O 2.469304 3.206645 2.911861 3.894357 3.121320 14 Cl 2.692097 2.755462 3.993254 4.818573 4.506805 6 7 8 9 10 6 C 0.000000 7 H 1.104273 0.000000 8 C 2.479448 2.842505 0.000000 9 H 3.253671 3.291257 1.092216 0.000000 10 C 3.007552 3.608806 1.394274 2.193743 0.000000 11 H 4.011210 4.486648 2.142988 2.524107 1.085439 12 H 3.200716 4.050968 2.163104 3.113556 1.090214 13 O 1.605108 2.050978 1.314952 2.012941 2.381649 14 Cl 1.769874 2.388921 3.815589 4.611238 4.355179 11 12 13 14 11 H 0.000000 12 H 1.798039 0.000000 13 O 3.341569 2.752209 0.000000 14 Cl 5.432571 4.203822 2.623041 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 0.155693 -1.235905 0.019577 2 1 0 -0.239765 -1.813235 -0.814759 3 6 0 1.517393 -1.295078 0.312666 4 1 0 2.130408 -2.063794 -0.160856 5 1 0 1.893604 -1.031315 1.301129 6 6 0 -0.628303 -0.162240 0.536467 7 1 0 -0.698578 0.026906 1.622148 8 6 0 1.387707 1.213276 0.099068 9 1 0 1.852700 1.928489 0.781115 10 6 0 2.108923 0.270369 -0.632213 11 1 0 3.193502 0.290823 -0.594171 12 1 0 1.750101 -0.070849 -1.603493 13 8 0 0.073848 1.228570 0.150457 14 17 0 -2.218896 0.009523 -0.220480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4294154 1.5505922 1.2642965 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 189.8558242542 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000430 0.000145 -0.000150 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) = 0.157208028512E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0007 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 -0.000300996 0.000111804 0.000009325 2 1 0.000082559 0.000190463 -0.000196194 3 6 0.000078606 0.000020272 0.000311657 4 1 -0.000066846 -0.000292560 -0.000271445 5 1 -0.000023959 -0.000030609 0.000059643 6 6 0.000150478 0.000092304 -0.000120132 7 1 -0.000007914 -0.000114797 -0.000130127 8 6 0.000158378 -0.000114020 -0.000207864 9 1 -0.000096877 0.000130121 0.000152102 10 6 0.000281724 0.000304534 0.000198537 11 1 -0.000234618 0.000161491 0.000023734 12 1 -0.000018093 0.000019714 0.000093974 13 8 0.000095682 -0.000336791 0.000074331 14 17 -0.000098123 -0.000141926 0.000002460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336791 RMS 0.000163624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251668 RMS 0.000100494 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07241 0.00286 0.00479 0.00789 0.00940 Eigenvalues --- 0.01367 0.01749 0.02198 0.02302 0.02858 Eigenvalues --- 0.03031 0.03278 0.03680 0.04328 0.04756 Eigenvalues --- 0.05476 0.05594 0.07105 0.07257 0.08052 Eigenvalues --- 0.11493 0.17863 0.21657 0.24279 0.24856 Eigenvalues --- 0.26767 0.27185 0.27506 0.28136 0.28599 Eigenvalues --- 0.31318 0.35536 0.43101 0.57160 0.62825 Eigenvalues --- 0.72504 Eigenvectors required to have negative eigenvalues: R8 D39 R9 D36 A11 1 -0.49019 0.20770 -0.19737 -0.18364 0.17842 D34 D1 A24 D16 D4 1 0.17524 -0.17098 0.16972 0.16719 -0.15591 RFO step: Lambda0=5.749495944D-07 Lambda=-2.38815760D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00658660 RMS(Int)= 0.00003262 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 -0.00001 0.00000 -0.00046 -0.00046 2.05736 R2 2.63454 -0.00015 0.00000 0.00029 0.00029 2.63484 R3 2.69548 0.00009 0.00000 0.00032 0.00032 2.69580 R4 5.18304 0.00021 0.00000 0.00296 0.00295 5.18599 R5 4.82114 0.00020 0.00000 0.00109 0.00109 4.82223 R6 2.06226 -0.00016 0.00000 -0.00026 -0.00026 2.06200 R7 2.05986 -0.00002 0.00000 -0.00021 -0.00021 2.05965 R8 3.63168 -0.00005 0.00000 -0.00219 -0.00219 3.62949 R9 4.68514 0.00001 0.00000 0.00365 0.00364 4.68878 R10 4.95027 0.00006 0.00000 0.00804 0.00805 4.95832 R11 2.08677 0.00004 0.00000 0.00034 0.00034 2.08712 R12 3.34458 0.00017 0.00000 0.00212 0.00212 3.34670 R13 2.06399 0.00000 0.00000 0.00027 0.00027 2.06426 R14 2.63480 0.00021 0.00000 0.00030 0.00031 2.63510 R15 2.48490 0.00025 0.00000 0.00022 0.00022 2.48512 R16 2.05118 0.00001 0.00000 0.00003 0.00003 2.05121 R17 2.06021 0.00001 0.00000 0.00026 0.00026 2.06047 A1 2.08665 -0.00001 0.00000 -0.00097 -0.00096 2.08569 A2 2.06816 -0.00005 0.00000 0.00243 0.00242 2.07058 A3 2.28996 0.00006 0.00000 0.00824 0.00823 2.29819 A4 1.97720 0.00002 0.00000 0.00438 0.00438 1.98157 A5 2.08589 0.00010 0.00000 -0.00016 -0.00017 2.08572 A6 1.15171 -0.00007 0.00000 -0.00302 -0.00303 1.14868 A7 1.11991 0.00017 0.00000 0.00051 0.00052 1.12043 A8 1.63982 0.00019 0.00000 -0.00025 -0.00025 1.63958 A9 2.07983 -0.00020 0.00000 -0.00387 -0.00388 2.07596 A10 2.11470 0.00000 0.00000 0.00099 0.00099 2.11568 A11 2.16069 0.00017 0.00000 0.00005 0.00004 2.16073 A12 1.94986 0.00012 0.00000 0.00081 0.00081 1.95067 A13 1.75947 0.00002 0.00000 0.00380 0.00380 1.76326 A14 1.71379 -0.00006 0.00000 -0.00130 -0.00130 1.71249 A15 1.51434 -0.00004 0.00000 0.00169 0.00169 1.51603 A16 2.11786 0.00004 0.00000 0.00028 0.00028 2.11814 A17 1.99548 0.00001 0.00000 -0.00124 -0.00124 1.99424 A18 1.92481 -0.00006 0.00000 -0.00179 -0.00179 1.92302 A19 2.48827 0.00004 0.00000 0.00881 0.00881 2.49708 A20 1.11820 0.00023 0.00000 0.00057 0.00058 1.11879 A21 2.15333 -0.00006 0.00000 -0.00149 -0.00150 2.15184 A22 1.97508 -0.00014 0.00000 -0.00110 -0.00110 1.97398 A23 2.14743 0.00021 0.00000 0.00311 0.00310 2.15053 A24 2.44521 -0.00005 0.00000 0.00273 0.00271 2.44792 A25 1.36008 0.00004 0.00000 -0.00200 -0.00199 1.35809 A26 1.70498 -0.00006 0.00000 -0.00186 -0.00187 1.70312 A27 1.65266 0.00002 0.00000 0.00048 0.00048 1.65314 A28 2.07800 0.00008 0.00000 0.00221 0.00221 2.08021 A29 2.10445 -0.00003 0.00000 -0.00033 -0.00032 2.10413 A30 1.94549 -0.00005 0.00000 -0.00323 -0.00323 1.94227 A31 1.14104 -0.00008 0.00000 -0.00157 -0.00158 1.13946 D1 -0.21373 -0.00007 0.00000 0.00244 0.00244 -0.21129 D2 -2.76858 0.00005 0.00000 0.00620 0.00620 -2.76238 D3 1.61231 -0.00004 0.00000 0.00274 0.00274 1.61505 D4 -3.04181 -0.00018 0.00000 -0.00266 -0.00265 -3.04446 D5 0.68652 -0.00006 0.00000 0.00110 0.00110 0.68763 D6 -1.21577 -0.00015 0.00000 -0.00236 -0.00235 -1.21812 D7 -2.39888 -0.00011 0.00000 -0.00610 -0.00609 -2.40497 D8 1.32946 0.00001 0.00000 -0.00234 -0.00233 1.32712 D9 -0.57284 -0.00008 0.00000 -0.00580 -0.00579 -0.57863 D10 2.43896 -0.00016 0.00000 -0.02039 -0.02039 2.41856 D11 0.06306 -0.00012 0.00000 -0.01597 -0.01598 0.04708 D12 -1.01284 -0.00004 0.00000 -0.01595 -0.01595 -1.02879 D13 2.89445 -0.00001 0.00000 -0.01153 -0.01153 2.88292 D14 -1.66697 -0.00003 0.00000 -0.01121 -0.01121 -1.67818 D15 2.24032 0.00001 0.00000 -0.00679 -0.00679 2.23352 D16 -1.76317 -0.00002 0.00000 -0.01437 -0.01436 -1.77753 D17 2.14412 0.00002 0.00000 -0.00995 -0.00995 2.13417 D18 -3.11432 0.00012 0.00000 0.00980 0.00981 -3.10450 D19 1.51361 0.00008 0.00000 0.01425 0.01426 1.52787 D20 -1.20966 0.00004 0.00000 0.00478 0.00477 -1.20488 D21 -2.86491 0.00000 0.00000 0.00923 0.00922 -2.85569 D22 1.31359 0.00007 0.00000 0.00816 0.00815 1.32174 D23 -0.34166 0.00003 0.00000 0.01261 0.01260 -0.32906 D24 -1.73523 0.00014 0.00000 0.01703 0.01703 -1.71819 D25 0.16940 0.00010 0.00000 0.01009 0.01008 0.17948 D26 2.39431 0.00008 0.00000 0.01277 0.01278 2.40708 D27 -1.98425 0.00004 0.00000 0.00583 0.00582 -1.97843 D28 -3.05087 -0.00016 0.00000 0.00234 0.00234 -3.04853 D29 1.10751 -0.00012 0.00000 0.00290 0.00291 1.11042 D30 -1.05969 -0.00005 0.00000 0.00375 0.00375 -1.05594 D31 3.09869 -0.00001 0.00000 0.00432 0.00432 3.10301 D32 1.92086 0.00012 0.00000 0.00901 0.00901 1.92987 D33 -0.09209 0.00008 0.00000 0.00485 0.00485 -0.08724 D34 -2.61501 0.00009 0.00000 0.00834 0.00834 -2.60667 D35 -1.08183 -0.00003 0.00000 0.00423 0.00423 -1.07760 D36 -3.09478 -0.00007 0.00000 0.00006 0.00007 -3.09471 D37 0.66549 -0.00005 0.00000 0.00356 0.00356 0.66904 D38 0.25666 -0.00003 0.00000 -0.00910 -0.00911 0.24755 D39 2.27353 0.00000 0.00000 -0.00080 -0.00080 2.27273 D40 -1.43439 -0.00001 0.00000 -0.00323 -0.00323 -1.43762 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.029233 0.001800 NO RMS Displacement 0.006590 0.001200 NO Predicted change in Energy=-1.169561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443276 -1.275736 0.367558 2 1 0 -1.458775 -1.279409 -0.024914 3 6 0 0.127517 -0.073745 0.784060 4 1 0 -0.369361 0.863421 0.528196 5 1 0 1.208990 0.046239 0.846870 6 6 0 0.128796 -2.510560 0.795349 7 1 0 1.178540 -2.767239 0.567374 8 6 0 0.520221 -1.319342 2.936801 9 1 0 1.440558 -1.296650 3.524774 10 6 0 -0.242847 -0.184209 2.665415 11 1 0 0.036101 0.761888 3.118519 12 1 0 -1.323318 -0.259585 2.539845 13 8 0 0.285095 -2.492719 2.391536 14 17 0 -0.913127 -3.920617 0.545206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088709 0.000000 3 C 1.394295 2.150439 0.000000 4 H 2.146452 2.466672 1.091162 0.000000 5 H 2.169640 3.103920 1.089919 1.805693 0.000000 6 C 1.426556 2.170011 2.436841 3.421005 2.776093 7 H 2.212418 3.085430 2.899398 3.947052 2.827491 8 C 2.744310 3.562271 2.517940 3.370042 2.589792 9 H 3.676585 4.583308 3.275833 4.113537 3.004686 10 C 2.551814 3.148939 1.920643 2.383535 2.338384 11 H 3.456805 4.035185 2.481197 2.623829 2.654846 12 H 2.554578 2.763400 2.285223 2.493574 3.061417 13 O 2.471448 3.217520 2.908649 3.894100 3.112214 14 Cl 2.692158 2.756583 3.992294 4.814871 4.508916 6 7 8 9 10 6 C 0.000000 7 H 1.104454 0.000000 8 C 2.481538 2.853765 0.000000 9 H 3.262523 3.313231 1.092358 0.000000 10 C 3.007853 3.618586 1.394435 2.193142 0.000000 11 H 4.014303 4.502027 2.144508 2.524900 1.085455 12 H 3.196685 4.054413 2.163168 3.112009 1.090352 13 O 1.603920 2.049676 1.315071 2.012437 2.383894 14 Cl 1.770999 2.388691 3.813246 4.615502 4.348024 11 12 13 14 11 H 0.000000 12 H 1.796188 0.000000 13 O 3.344095 2.756062 0.000000 14 Cl 5.426677 4.189272 2.623655 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 0.155226 -1.238023 0.025886 2 1 0 -0.242231 -1.825112 -0.800335 3 6 0 1.518477 -1.292290 0.313395 4 1 0 2.127278 -2.065277 -0.158292 5 1 0 1.899227 -1.023052 1.298516 6 6 0 -0.628944 -0.162953 0.540048 7 1 0 -0.706952 0.023557 1.625842 8 6 0 1.387962 1.212836 0.095835 9 1 0 1.860142 1.933965 0.766853 10 6 0 2.103962 0.269021 -0.639699 11 1 0 3.188914 0.290410 -0.614528 12 1 0 1.737211 -0.073944 -1.607550 13 8 0 0.074718 1.228284 0.163381 14 17 0 -2.216555 0.010684 -0.225314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4178495 1.5519144 1.2661239 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 189.8484801604 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000405 -0.000206 0.000080 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) = 0.157092172291E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0007 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 0.000072655 0.000022279 0.000056931 2 1 -0.000003185 -0.000004703 0.000021987 3 6 -0.000009440 0.000067177 0.000071024 4 1 -0.000015213 -0.000024902 -0.000031497 5 1 0.000010855 -0.000017281 -0.000008541 6 6 -0.000031898 -0.000010250 -0.000000330 7 1 0.000003797 0.000010779 0.000052972 8 6 -0.000024934 -0.000107396 -0.000017951 9 1 0.000015250 0.000023360 -0.000030084 10 6 -0.000024947 0.000025115 -0.000029279 11 1 -0.000000973 0.000011350 -0.000035530 12 1 -0.000009686 -0.000009949 -0.000004726 13 8 0.000024638 -0.000019278 -0.000064298 14 17 -0.000006920 0.000033698 0.000019322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107396 RMS 0.000034544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109751 RMS 0.000027033 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07425 0.00289 0.00579 0.00795 0.01035 Eigenvalues --- 0.01594 0.01742 0.02224 0.02634 0.02916 Eigenvalues --- 0.03137 0.03277 0.03767 0.04338 0.04885 Eigenvalues --- 0.05313 0.05567 0.06730 0.07197 0.07964 Eigenvalues --- 0.11624 0.17656 0.21641 0.24274 0.24875 Eigenvalues --- 0.26759 0.27177 0.27505 0.28109 0.28553 Eigenvalues --- 0.31259 0.35458 0.43114 0.57036 0.62759 Eigenvalues --- 0.72375 Eigenvectors required to have negative eigenvalues: R8 R9 D39 D16 D34 1 -0.48667 -0.21787 0.19713 0.18582 0.17771 A11 D36 R10 D4 D1 1 0.17695 -0.17421 -0.16978 -0.15886 -0.15863 RFO step: Lambda0=2.796646264D-08 Lambda=-5.24500804D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083756 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05736 0.00000 0.00000 0.00001 0.00001 2.05737 R2 2.63484 0.00000 0.00000 0.00016 0.00016 2.63500 R3 2.69580 -0.00002 0.00000 -0.00009 -0.00009 2.69571 R4 5.18599 -0.00011 0.00000 -0.00072 -0.00072 5.18527 R5 4.82223 -0.00006 0.00000 -0.00186 -0.00186 4.82037 R6 2.06200 -0.00001 0.00000 0.00001 0.00001 2.06201 R7 2.05965 0.00001 0.00000 0.00005 0.00005 2.05970 R8 3.62949 -0.00001 0.00000 -0.00106 -0.00106 3.62843 R9 4.68878 -0.00003 0.00000 -0.00239 -0.00239 4.68639 R10 4.95832 0.00002 0.00000 -0.00255 -0.00255 4.95577 R11 2.08712 -0.00001 0.00000 -0.00011 -0.00011 2.08701 R12 3.34670 -0.00003 0.00000 0.00000 0.00000 3.34670 R13 2.06426 0.00000 0.00000 -0.00005 -0.00005 2.06420 R14 2.63510 0.00008 0.00000 0.00034 0.00034 2.63544 R15 2.48512 0.00004 0.00000 -0.00020 -0.00020 2.48493 R16 2.05121 0.00001 0.00000 -0.00005 -0.00005 2.05117 R17 2.06047 0.00001 0.00000 0.00011 0.00011 2.06058 A1 2.08569 0.00000 0.00000 -0.00004 -0.00004 2.08565 A2 2.07058 0.00001 0.00000 -0.00010 -0.00010 2.07048 A3 2.29819 0.00001 0.00000 0.00043 0.00043 2.29862 A4 1.98157 0.00000 0.00000 -0.00015 -0.00015 1.98142 A5 2.08572 -0.00002 0.00000 0.00018 0.00018 2.08590 A6 1.14868 0.00003 0.00000 -0.00012 -0.00012 1.14856 A7 1.12043 -0.00007 0.00000 0.00006 0.00006 1.12050 A8 1.63958 -0.00005 0.00000 0.00013 0.00013 1.63970 A9 2.07596 -0.00001 0.00000 -0.00027 -0.00027 2.07568 A10 2.11568 -0.00001 0.00000 -0.00025 -0.00025 2.11544 A11 2.16073 -0.00002 0.00000 -0.00028 -0.00029 2.16044 A12 1.95067 0.00002 0.00000 0.00024 0.00024 1.95091 A13 1.76326 0.00002 0.00000 0.00042 0.00042 1.76368 A14 1.71249 0.00001 0.00000 0.00070 0.00070 1.71319 A15 1.51603 0.00001 0.00000 0.00111 0.00111 1.51714 A16 2.11814 0.00005 0.00000 0.00030 0.00030 2.11844 A17 1.99424 -0.00004 0.00000 -0.00001 -0.00001 1.99422 A18 1.92302 0.00002 0.00000 -0.00004 -0.00005 1.92298 A19 2.49708 -0.00001 0.00000 -0.00088 -0.00088 2.49620 A20 1.11879 -0.00003 0.00000 0.00033 0.00033 1.11912 A21 2.15184 -0.00001 0.00000 0.00013 0.00013 2.15196 A22 1.97398 0.00001 0.00000 0.00039 0.00039 1.97437 A23 2.15053 -0.00001 0.00000 -0.00057 -0.00057 2.14996 A24 2.44792 0.00000 0.00000 -0.00073 -0.00073 2.44719 A25 1.35809 0.00000 0.00000 -0.00023 -0.00023 1.35786 A26 1.70312 -0.00003 0.00000 -0.00013 -0.00013 1.70298 A27 1.65314 0.00001 0.00000 0.00073 0.00073 1.65388 A28 2.08021 0.00003 0.00000 0.00060 0.00060 2.08081 A29 2.10413 -0.00001 0.00000 -0.00042 -0.00042 2.10371 A30 1.94227 0.00000 0.00000 -0.00002 -0.00002 1.94224 A31 1.13946 0.00000 0.00000 0.00100 0.00100 1.14046 D1 -0.21129 0.00000 0.00000 -0.00013 -0.00013 -0.21142 D2 -2.76238 0.00000 0.00000 0.00032 0.00032 -2.76206 D3 1.61505 0.00000 0.00000 -0.00085 -0.00085 1.61420 D4 -3.04446 0.00003 0.00000 -0.00025 -0.00025 -3.04471 D5 0.68763 0.00003 0.00000 0.00020 0.00020 0.68783 D6 -1.21812 0.00004 0.00000 -0.00097 -0.00097 -1.21909 D7 -2.40497 -0.00003 0.00000 -0.00059 -0.00059 -2.40556 D8 1.32712 -0.00003 0.00000 -0.00014 -0.00014 1.32698 D9 -0.57863 -0.00002 0.00000 -0.00131 -0.00131 -0.57994 D10 2.41856 0.00004 0.00000 -0.00029 -0.00029 2.41827 D11 0.04708 0.00000 0.00000 -0.00058 -0.00058 0.04650 D12 -1.02879 0.00000 0.00000 -0.00016 -0.00016 -1.02895 D13 2.88292 -0.00003 0.00000 -0.00045 -0.00045 2.88247 D14 -1.67818 0.00003 0.00000 0.00025 0.00025 -1.67793 D15 2.23352 -0.00001 0.00000 -0.00004 -0.00004 2.23349 D16 -1.77753 0.00001 0.00000 -0.00043 -0.00043 -1.77795 D17 2.13417 -0.00003 0.00000 -0.00071 -0.00071 2.13346 D18 -3.10450 -0.00002 0.00000 0.00166 0.00166 -3.10284 D19 1.52787 -0.00001 0.00000 0.00024 0.00024 1.52811 D20 -1.20488 0.00000 0.00000 0.00144 0.00144 -1.20345 D21 -2.85569 0.00002 0.00000 0.00001 0.00001 -2.85568 D22 1.32174 0.00003 0.00000 0.00185 0.00185 1.32360 D23 -0.32906 0.00004 0.00000 0.00043 0.00043 -0.32864 D24 -1.71819 0.00000 0.00000 0.00200 0.00200 -1.71619 D25 0.17948 0.00000 0.00000 0.00156 0.00156 0.18104 D26 2.40708 0.00002 0.00000 0.00210 0.00210 2.40918 D27 -1.97843 0.00001 0.00000 0.00165 0.00166 -1.97677 D28 -3.04853 -0.00003 0.00000 0.00087 0.00087 -3.04766 D29 1.11042 -0.00001 0.00000 0.00117 0.00117 1.11159 D30 -1.05594 0.00000 0.00000 0.00142 0.00142 -1.05452 D31 3.10301 0.00001 0.00000 0.00172 0.00172 3.10473 D32 1.92987 -0.00002 0.00000 -0.00191 -0.00191 1.92796 D33 -0.08724 0.00000 0.00000 -0.00095 -0.00095 -0.08819 D34 -2.60667 -0.00003 0.00000 -0.00123 -0.00123 -2.60790 D35 -1.07760 0.00002 0.00000 -0.00144 -0.00144 -1.07904 D36 -3.09471 0.00004 0.00000 -0.00047 -0.00047 -3.09518 D37 0.66904 0.00001 0.00000 -0.00075 -0.00075 0.66829 D38 0.24755 0.00000 0.00000 -0.00155 -0.00155 0.24600 D39 2.27273 -0.00003 0.00000 -0.00085 -0.00085 2.27188 D40 -1.43762 0.00000 0.00000 -0.00075 -0.00075 -1.43838 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003635 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-2.482851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443013 -1.275390 0.367890 2 1 0 -1.458415 -1.278747 -0.024846 3 6 0 0.128013 -0.073484 0.784598 4 1 0 -0.368707 0.863674 0.528375 5 1 0 1.209565 0.046066 0.847332 6 6 0 0.128518 -2.510458 0.795539 7 1 0 1.178069 -2.767820 0.567727 8 6 0 0.520779 -1.319329 2.936608 9 1 0 1.441663 -1.295775 3.523636 10 6 0 -0.243376 -0.184726 2.665133 11 1 0 0.034377 0.761951 3.117697 12 1 0 -1.323811 -0.261508 2.539604 13 8 0 0.285633 -2.492737 2.391668 14 17 0 -0.914181 -3.919979 0.545626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088712 0.000000 3 C 1.394380 2.150492 0.000000 4 H 2.146363 2.466472 1.091167 0.000000 5 H 2.169591 3.103860 1.089946 1.805868 0.000000 6 C 1.426507 2.169907 2.436999 3.421019 2.776177 7 H 2.212507 3.085373 2.899844 3.947380 2.827919 8 C 2.743927 3.562171 2.517447 3.369906 2.589170 9 H 3.675751 4.582845 3.274446 4.112450 3.002833 10 C 2.550829 3.147887 1.920082 2.383398 2.338526 11 H 3.455445 4.033417 2.479933 2.622482 2.654829 12 H 2.553449 2.762118 2.285430 2.494654 3.062087 13 O 2.471545 3.217921 2.908660 3.894293 3.111936 14 Cl 2.692107 2.756399 3.992343 4.814683 4.508974 6 7 8 9 10 6 C 0.000000 7 H 1.104396 0.000000 8 C 2.481297 2.853375 0.000000 9 H 3.262256 3.312672 1.092330 0.000000 10 C 3.007111 3.618286 1.394616 2.193357 0.000000 11 H 4.013719 4.502184 2.145019 2.525763 1.085430 12 H 3.195120 4.053307 2.163124 3.112213 1.090410 13 O 1.603942 2.049115 1.314967 2.012578 2.383600 14 Cl 1.770997 2.388613 3.813042 4.615733 4.346770 11 12 13 14 11 H 0.000000 12 H 1.796200 0.000000 13 O 3.344135 2.755100 0.000000 14 Cl 5.425476 4.186664 2.623824 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 0.155572 -1.237844 0.026455 2 1 0 -0.241983 -1.825478 -0.799336 3 6 0 1.518993 -1.291746 0.313637 4 1 0 2.127518 -2.065093 -0.157826 5 1 0 1.899702 -1.022117 1.298698 6 6 0 -0.628828 -0.162815 0.540216 7 1 0 -0.707024 0.024350 1.625824 8 6 0 1.387847 1.212833 0.095865 9 1 0 1.860760 1.933064 0.767285 10 6 0 2.102840 0.268756 -0.640654 11 1 0 3.187818 0.289146 -0.616887 12 1 0 1.734524 -0.073750 -1.608138 13 8 0 0.074728 1.228560 0.163765 14 17 0 -2.216334 0.010370 -0.225462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4175417 1.5521975 1.2664619 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 189.8558890392 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\claisen3-guess TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 -0.000059 -0.000044 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) = 0.157089482469E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0007 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 0.000073517 -0.000084613 -0.000020908 2 1 -0.000006245 0.000003624 0.000026214 3 6 -0.000043014 0.000034016 0.000163039 4 1 0.000001419 -0.000012416 -0.000022655 5 1 -0.000001910 0.000004905 -0.000012421 6 6 -0.000049249 0.000001143 -0.000094723 7 1 0.000032624 0.000013167 0.000016251 8 6 -0.000078355 -0.000039572 -0.000001587 9 1 -0.000000384 0.000020212 -0.000014708 10 6 0.000036641 0.000056030 -0.000128328 11 1 0.000017646 -0.000014089 0.000012898 12 1 -0.000003524 -0.000001549 0.000026978 13 8 0.000034140 -0.000009411 0.000031761 14 17 -0.000013305 0.000028552 0.000018187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163039 RMS 0.000046642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067174 RMS 0.000018243 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07781 0.00350 0.00650 0.00820 0.01235 Eigenvalues --- 0.01500 0.01777 0.02247 0.02656 0.02991 Eigenvalues --- 0.03222 0.03311 0.03792 0.04334 0.04732 Eigenvalues --- 0.05181 0.05555 0.06535 0.07206 0.07866 Eigenvalues --- 0.11696 0.17521 0.21634 0.24274 0.24876 Eigenvalues --- 0.26760 0.27175 0.27503 0.28070 0.28508 Eigenvalues --- 0.31224 0.35432 0.43111 0.56970 0.62729 Eigenvalues --- 0.72285 Eigenvectors required to have negative eigenvalues: R8 R9 R10 D36 D39 1 -0.49812 -0.25544 -0.21212 -0.18487 0.17715 A11 D16 D1 R15 D4 1 0.16910 0.16719 -0.16163 -0.15433 -0.15388 RFO step: Lambda0=1.637983953D-07 Lambda=-2.14962107D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031638 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 0.00000 0.00000 0.00006 0.00006 2.05743 R2 2.63500 0.00002 0.00000 -0.00019 -0.00019 2.63481 R3 2.69571 -0.00007 0.00000 0.00012 0.00012 2.69583 R4 5.18527 0.00000 0.00000 -0.00037 -0.00037 5.18490 R5 4.82037 0.00001 0.00000 0.00034 0.00034 4.82071 R6 2.06201 0.00000 0.00000 -0.00004 -0.00004 2.06197 R7 2.05970 0.00000 0.00000 -0.00002 -0.00002 2.05968 R8 3.62843 -0.00005 0.00000 0.00056 0.00056 3.62899 R9 4.68639 -0.00002 0.00000 0.00068 0.00068 4.68708 R10 4.95577 -0.00001 0.00000 0.00089 0.00089 4.95666 R11 2.08701 0.00002 0.00000 0.00011 0.00011 2.08711 R12 3.34670 -0.00002 0.00000 0.00001 0.00001 3.34671 R13 2.06420 -0.00001 0.00000 0.00005 0.00005 2.06425 R14 2.63544 0.00000 0.00000 -0.00031 -0.00031 2.63513 R15 2.48493 -0.00001 0.00000 0.00022 0.00022 2.48515 R16 2.05117 0.00001 0.00000 -0.00001 -0.00001 2.05116 R17 2.06058 0.00000 0.00000 -0.00005 -0.00005 2.06053 A1 2.08565 -0.00001 0.00000 -0.00018 -0.00018 2.08547 A2 2.07048 -0.00002 0.00000 -0.00029 -0.00029 2.07019 A3 2.29862 -0.00001 0.00000 -0.00056 -0.00056 2.29805 A4 1.98142 0.00000 0.00000 -0.00050 -0.00050 1.98092 A5 2.08590 0.00002 0.00000 0.00027 0.00027 2.08616 A6 1.14856 -0.00001 0.00000 0.00007 0.00007 1.14863 A7 1.12050 0.00003 0.00000 0.00005 0.00005 1.12055 A8 1.63970 0.00003 0.00000 -0.00002 -0.00002 1.63968 A9 2.07568 0.00000 0.00000 -0.00002 -0.00002 2.07566 A10 2.11544 -0.00001 0.00000 0.00009 0.00009 2.11552 A11 2.16044 0.00002 0.00000 -0.00006 -0.00006 2.16038 A12 1.95091 0.00000 0.00000 0.00006 0.00006 1.95097 A13 1.76368 0.00000 0.00000 -0.00004 -0.00004 1.76364 A14 1.71319 0.00000 0.00000 -0.00019 -0.00019 1.71301 A15 1.51714 0.00000 0.00000 -0.00028 -0.00028 1.51686 A16 2.11844 0.00001 0.00000 -0.00015 -0.00015 2.11829 A17 1.99422 -0.00004 0.00000 -0.00023 -0.00023 1.99400 A18 1.92298 0.00003 0.00000 0.00022 0.00022 1.92320 A19 2.49620 -0.00001 0.00000 -0.00015 -0.00015 2.49605 A20 1.11912 0.00004 0.00000 0.00008 0.00008 1.11920 A21 2.15196 -0.00002 0.00000 0.00000 0.00000 2.15196 A22 1.97437 -0.00003 0.00000 -0.00059 -0.00059 1.97377 A23 2.14996 0.00005 0.00000 0.00056 0.00056 2.15053 A24 2.44719 0.00001 0.00000 0.00007 0.00007 2.44726 A25 1.35786 0.00001 0.00000 0.00008 0.00008 1.35794 A26 1.70298 0.00001 0.00000 -0.00020 -0.00020 1.70278 A27 1.65388 0.00001 0.00000 -0.00014 -0.00014 1.65374 A28 2.08081 0.00000 0.00000 -0.00011 -0.00011 2.08070 A29 2.10371 -0.00001 0.00000 0.00022 0.00022 2.10392 A30 1.94224 0.00000 0.00000 0.00004 0.00004 1.94228 A31 1.14046 -0.00002 0.00000 -0.00019 -0.00019 1.14027 D1 -0.21142 -0.00003 0.00000 -0.00046 -0.00046 -0.21188 D2 -2.76206 0.00000 0.00000 -0.00072 -0.00072 -2.76278 D3 1.61420 0.00000 0.00000 -0.00033 -0.00033 1.61387 D4 -3.04471 -0.00002 0.00000 0.00033 0.00033 -3.04439 D5 0.68783 0.00001 0.00000 0.00007 0.00007 0.68790 D6 -1.21909 0.00000 0.00000 0.00046 0.00046 -1.21863 D7 -2.40556 -0.00001 0.00000 0.00014 0.00014 -2.40542 D8 1.32698 0.00002 0.00000 -0.00012 -0.00012 1.32687 D9 -0.57994 0.00001 0.00000 0.00027 0.00027 -0.57966 D10 2.41827 0.00001 0.00000 -0.00001 -0.00001 2.41827 D11 0.04650 -0.00002 0.00000 0.00011 0.00011 0.04661 D12 -1.02895 0.00000 0.00000 -0.00077 -0.00077 -1.02972 D13 2.88247 -0.00002 0.00000 -0.00065 -0.00065 2.88182 D14 -1.67793 0.00001 0.00000 -0.00058 -0.00058 -1.67851 D15 2.23349 -0.00001 0.00000 -0.00046 -0.00046 2.23302 D16 -1.77795 0.00002 0.00000 -0.00073 -0.00073 -1.77869 D17 2.13346 -0.00001 0.00000 -0.00061 -0.00061 2.13284 D18 -3.10284 0.00002 0.00000 -0.00020 -0.00020 -3.10304 D19 1.52811 0.00001 0.00000 0.00065 0.00065 1.52877 D20 -1.20345 0.00000 0.00000 -0.00029 -0.00029 -1.20374 D21 -2.85568 0.00000 0.00000 0.00056 0.00056 -2.85511 D22 1.32360 0.00001 0.00000 0.00001 0.00001 1.32360 D23 -0.32864 0.00001 0.00000 0.00087 0.00087 -0.32777 D24 -1.71619 -0.00001 0.00000 -0.00069 -0.00069 -1.71689 D25 0.18104 0.00000 0.00000 -0.00052 -0.00052 0.18052 D26 2.40918 -0.00001 0.00000 -0.00017 -0.00017 2.40901 D27 -1.97677 0.00001 0.00000 0.00001 0.00001 -1.97677 D28 -3.04766 -0.00002 0.00000 -0.00022 -0.00022 -3.04788 D29 1.11159 -0.00001 0.00000 -0.00037 -0.00037 1.11122 D30 -1.05452 -0.00001 0.00000 -0.00021 -0.00021 -1.05473 D31 3.10473 0.00000 0.00000 -0.00037 -0.00037 3.10436 D32 1.92796 0.00000 0.00000 0.00007 0.00007 1.92803 D33 -0.08819 -0.00002 0.00000 0.00011 0.00011 -0.08808 D34 -2.60790 0.00001 0.00000 -0.00016 -0.00016 -2.60806 D35 -1.07904 0.00000 0.00000 0.00046 0.00046 -1.07858 D36 -3.09518 -0.00002 0.00000 0.00049 0.00049 -3.09469 D37 0.66829 0.00001 0.00000 0.00022 0.00022 0.66852 D38 0.24600 0.00002 0.00000 0.00039 0.00039 0.24639 D39 2.27188 0.00003 0.00000 -0.00015 -0.00015 2.27173 D40 -1.43838 -0.00001 0.00000 0.00016 0.00016 -1.43821 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-2.558120D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4265 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.7439 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5508 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R8 R(3,10) 1.9201 -DE/DX = -0.0001 ! ! R9 R(3,11) 2.4799 -DE/DX = 0.0 ! ! R10 R(4,11) 2.6225 -DE/DX = 0.0 ! ! R11 R(6,7) 1.1044 -DE/DX = 0.0 ! ! R12 R(6,14) 1.771 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0923 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3946 -DE/DX = 0.0 ! ! R15 R(8,13) 1.315 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0854 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.4989 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.6297 -DE/DX = 0.0 ! ! A3 A(2,1,8) 131.7011 -DE/DX = 0.0 ! ! A4 A(2,1,10) 113.5272 -DE/DX = 0.0 ! ! A5 A(3,1,6) 119.5131 -DE/DX = 0.0 ! ! A6 A(3,1,8) 65.8074 -DE/DX = 0.0 ! ! A7 A(6,1,8) 64.1997 -DE/DX = 0.0 ! ! A8 A(6,1,10) 93.948 -DE/DX = 0.0 ! ! A9 A(1,3,4) 118.928 -DE/DX = 0.0 ! ! A10 A(1,3,5) 121.2056 -DE/DX = 0.0 ! ! A11 A(1,3,11) 123.7843 -DE/DX = 0.0 ! ! A12 A(4,3,5) 111.7789 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.0513 -DE/DX = 0.0 ! ! A14 A(5,3,10) 98.1588 -DE/DX = 0.0 ! ! A15 A(5,3,11) 86.9256 -DE/DX = 0.0 ! ! A16 A(1,6,7) 121.3776 -DE/DX = 0.0 ! ! A17 A(1,6,14) 114.2607 -DE/DX = 0.0 ! ! A18 A(7,6,14) 110.1786 -DE/DX = 0.0 ! ! A19 A(1,8,9) 143.0218 -DE/DX = 0.0 ! ! A20 A(1,8,13) 64.121 -DE/DX = 0.0 ! ! A21 A(9,8,10) 123.2985 -DE/DX = 0.0 ! ! A22 A(9,8,13) 113.123 -DE/DX = 0.0 ! ! A23 A(10,8,13) 123.1838 -DE/DX = 0.0 ! ! A24 A(1,10,11) 140.2137 -DE/DX = 0.0 ! ! A25 A(1,10,12) 77.7995 -DE/DX = 0.0 ! ! A26 A(3,10,8) 97.5737 -DE/DX = 0.0 ! ! A27 A(3,10,12) 94.7601 -DE/DX = 0.0 ! ! A28 A(8,10,11) 119.2215 -DE/DX = 0.0 ! ! A29 A(8,10,12) 120.5334 -DE/DX = 0.0 ! ! A30 A(11,10,12) 111.2824 -DE/DX = 0.0 ! ! A31 A(4,11,10) 65.3437 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -12.1136 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -158.2545 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 92.4868 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -174.4493 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 39.4098 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -69.8488 -DE/DX = 0.0 ! ! D7 D(8,1,3,4) -137.8285 -DE/DX = 0.0 ! ! D8 D(8,1,3,5) 76.0306 -DE/DX = 0.0 ! ! D9 D(8,1,3,11) -33.228 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 138.5568 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 2.6643 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -58.9544 -DE/DX = 0.0 ! ! D13 D(3,1,6,14) 165.1531 -DE/DX = 0.0 ! ! D14 D(8,1,6,7) -96.1381 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) 127.9694 -DE/DX = 0.0 ! ! D16 D(10,1,6,7) -101.8693 -DE/DX = 0.0 ! ! D17 D(10,1,6,14) 122.2382 -DE/DX = 0.0 ! ! D18 D(2,1,8,9) -177.7797 -DE/DX = 0.0 ! ! D19 D(2,1,8,13) 87.5544 -DE/DX = 0.0 ! ! D20 D(3,1,8,9) -68.9524 -DE/DX = 0.0 ! ! D21 D(3,1,8,13) -163.6184 -DE/DX = 0.0 ! ! D22 D(6,1,8,9) 75.8365 -DE/DX = 0.0 ! ! D23 D(6,1,8,13) -18.8295 -DE/DX = 0.0 ! ! D24 D(2,1,10,11) -98.3306 -DE/DX = 0.0 ! ! D25 D(2,1,10,12) 10.3727 -DE/DX = 0.0 ! ! D26 D(6,1,10,11) 138.0358 -DE/DX = 0.0 ! ! D27 D(6,1,10,12) -113.2608 -DE/DX = 0.0 ! ! D28 D(4,3,10,8) -174.6183 -DE/DX = 0.0 ! ! D29 D(4,3,10,12) 63.6894 -DE/DX = 0.0 ! ! D30 D(5,3,10,8) -60.4195 -DE/DX = 0.0 ! ! D31 D(5,3,10,12) 177.8882 -DE/DX = 0.0 ! ! D32 D(9,8,10,3) 110.4638 -DE/DX = 0.0 ! ! D33 D(9,8,10,11) -5.053 -DE/DX = 0.0 ! ! D34 D(9,8,10,12) -149.4217 -DE/DX = 0.0 ! ! D35 D(13,8,10,3) -61.8242 -DE/DX = 0.0 ! ! D36 D(13,8,10,11) -177.341 -DE/DX = 0.0 ! ! D37 D(13,8,10,12) 38.2903 -DE/DX = 0.0 ! ! D38 D(1,10,11,4) 14.095 -DE/DX = 0.0 ! ! D39 D(8,10,11,4) 130.1693 -DE/DX = 0.0 ! ! D40 D(12,10,11,4) -82.4129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443013 -1.275390 0.367890 2 1 0 -1.458415 -1.278747 -0.024846 3 6 0 0.128013 -0.073484 0.784598 4 1 0 -0.368707 0.863674 0.528375 5 1 0 1.209565 0.046066 0.847332 6 6 0 0.128518 -2.510458 0.795539 7 1 0 1.178069 -2.767820 0.567727 8 6 0 0.520779 -1.319329 2.936608 9 1 0 1.441663 -1.295775 3.523636 10 6 0 -0.243376 -0.184726 2.665133 11 1 0 0.034377 0.761951 3.117697 12 1 0 -1.323811 -0.261508 2.539604 13 8 0 0.285633 -2.492737 2.391668 14 17 0 -0.914181 -3.919979 0.545626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088712 0.000000 3 C 1.394380 2.150492 0.000000 4 H 2.146363 2.466472 1.091167 0.000000 5 H 2.169591 3.103860 1.089946 1.805868 0.000000 6 C 1.426507 2.169907 2.436999 3.421019 2.776177 7 H 2.212507 3.085373 2.899844 3.947380 2.827919 8 C 2.743927 3.562171 2.517447 3.369906 2.589170 9 H 3.675751 4.582845 3.274446 4.112450 3.002833 10 C 2.550829 3.147887 1.920082 2.383398 2.338526 11 H 3.455445 4.033417 2.479933 2.622482 2.654829 12 H 2.553449 2.762118 2.285430 2.494654 3.062087 13 O 2.471545 3.217921 2.908660 3.894293 3.111936 14 Cl 2.692107 2.756399 3.992343 4.814683 4.508974 6 7 8 9 10 6 C 0.000000 7 H 1.104396 0.000000 8 C 2.481297 2.853375 0.000000 9 H 3.262256 3.312672 1.092330 0.000000 10 C 3.007111 3.618286 1.394616 2.193357 0.000000 11 H 4.013719 4.502184 2.145019 2.525763 1.085430 12 H 3.195120 4.053307 2.163124 3.112213 1.090410 13 O 1.603942 2.049115 1.314967 2.012578 2.383600 14 Cl 1.770997 2.388613 3.813042 4.615733 4.346770 11 12 13 14 11 H 0.000000 12 H 1.796200 0.000000 13 O 3.344135 2.755100 0.000000 14 Cl 5.425476 4.186664 2.623824 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 0.155572 -1.237844 0.026455 2 1 0 -0.241983 -1.825478 -0.799336 3 6 0 1.518993 -1.291746 0.313637 4 1 0 2.127518 -2.065093 -0.157826 5 1 0 1.899702 -1.022117 1.298698 6 6 0 -0.628828 -0.162815 0.540216 7 1 0 -0.707024 0.024350 1.625824 8 6 0 1.387847 1.212833 0.095865 9 1 0 1.860760 1.933064 0.767285 10 6 0 2.102840 0.268756 -0.640654 11 1 0 3.187818 0.289146 -0.616887 12 1 0 1.734524 -0.073750 -1.608138 13 8 0 0.074728 1.228560 0.163765 14 17 0 -2.216334 0.010370 -0.225462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4175417 1.5521975 1.2664619 ********************************************************************** 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 -- -1.14125 -1.04225 -1.00685 -0.94237 -0.86162 Alpha occ. eigenvalues -- -0.79681 -0.73715 -0.63641 -0.60972 -0.59171 Alpha occ. eigenvalues -- -0.57670 -0.54198 -0.51050 -0.48542 -0.47907 Alpha occ. eigenvalues -- -0.44476 -0.41129 -0.40003 -0.39131 -0.31763 Alpha virt. eigenvalues -- -0.01767 0.01975 0.03225 0.07643 0.14039 Alpha virt. eigenvalues -- 0.15262 0.16024 0.17452 0.18019 0.18323 Alpha virt. eigenvalues -- 0.19360 0.20458 0.20663 0.22414 0.23189 Alpha virt. eigenvalues -- 3.26093 3.26436 3.26708 3.29080 3.29111 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14125 -1.04225 -1.00685 -0.94237 -0.86162 1 1 C 1S 0.19839 0.44668 0.02961 -0.27194 -0.00501 2 1PX 0.03476 0.05578 -0.15739 -0.05667 0.27421 3 1PY 0.08118 0.06748 0.07073 -0.01048 -0.17434 4 1PZ 0.02412 0.04542 0.02456 -0.03786 -0.03949 5 2 H 1S 0.05867 0.16169 0.01383 -0.09559 0.01129 6 3 C 1S 0.18015 0.39981 -0.22323 -0.20584 0.43797 7 1PX -0.04956 -0.10469 -0.03868 0.10928 0.03208 8 1PY 0.05344 0.02598 -0.03182 0.05176 -0.10946 9 1PZ -0.01263 -0.02207 0.02610 -0.01393 0.00631 10 4 H 1S 0.05707 0.15409 -0.10824 -0.07811 0.25081 11 5 H 1S 0.08134 0.16273 -0.10464 -0.07157 0.19390 12 6 C 1S 0.23190 0.34252 0.36333 -0.10265 -0.41919 13 1PX 0.10776 0.02469 -0.07477 -0.15555 -0.02639 14 1PY 0.04853 -0.13567 0.05192 0.03303 0.03297 15 1PZ -0.03355 -0.03129 -0.02646 -0.01866 -0.04919 16 7 H 1S 0.09219 0.12439 0.15083 -0.05335 -0.21509 17 8 C 1S 0.41588 -0.07889 -0.29264 0.31690 -0.14594 18 1PX -0.22337 0.19519 -0.15096 0.15196 -0.15135 19 1PY -0.06659 -0.10184 0.06688 -0.03285 0.06724 20 1PZ 0.00274 -0.03936 0.06264 -0.06267 0.04308 21 9 H 1S 0.12495 -0.03435 -0.12183 0.14624 -0.06755 22 10 C 1S 0.20640 0.19427 -0.38603 0.33338 -0.18384 23 1PX -0.09546 -0.00849 0.03014 -0.00539 0.00239 24 1PY 0.03449 -0.05915 -0.04642 0.12655 -0.13616 25 1PZ 0.05948 0.02301 -0.05724 0.03604 -0.00793 26 11 H 1S 0.05650 0.08522 -0.16473 0.15185 -0.08244 27 12 H 1S 0.08531 0.09512 -0.14945 0.11217 -0.05355 28 13 O 1S 0.66394 -0.40668 0.23826 -0.16498 0.15451 29 1PX 0.23359 -0.14759 -0.14681 0.09670 0.06242 30 1PY -0.11215 -0.08855 -0.08686 0.05005 0.15437 31 1PZ 0.00719 0.00934 0.04578 -0.03789 -0.03658 32 14 Cl 1S 0.05304 0.25132 0.52160 0.66980 0.40945 33 1PX 0.04856 0.11049 0.15959 0.02680 -0.13452 34 1PY -0.00323 -0.02976 -0.01362 -0.00521 0.01933 35 1PZ 0.01531 0.04678 0.08032 0.02729 -0.06597 36 1D 0 -0.00888 -0.00537 -0.00533 0.00481 0.00315 37 1D+1 0.00837 0.01055 0.01546 -0.00344 -0.01593 38 1D-1 0.00060 -0.00283 -0.00019 -0.00023 0.00205 39 1D+2 0.01557 0.01270 0.01458 -0.00567 -0.01483 40 1D-2 0.00259 -0.01383 0.00061 0.00189 0.00548 6 7 8 9 10 O O O O O Eigenvalues -- -0.79681 -0.73715 -0.63641 -0.60972 -0.59171 1 1 C 1S 0.31283 0.31051 0.06745 -0.09996 -0.11261 2 1PX -0.08538 -0.09688 -0.13152 -0.13342 -0.22303 3 1PY -0.04398 -0.07006 -0.22653 0.07761 -0.01439 4 1PZ -0.00516 -0.21240 -0.14675 0.16972 -0.17452 5 2 H 1S 0.17424 0.27722 0.20813 -0.12390 0.08684 6 3 C 1S -0.09140 -0.22960 0.00837 0.02275 0.08901 7 1PX -0.19641 -0.18541 0.11488 0.15337 0.34023 8 1PY -0.03588 0.00777 -0.21445 -0.00664 -0.12450 9 1PZ 0.01200 -0.21209 -0.12083 0.07529 0.02629 10 4 H 1S -0.09767 -0.11644 0.18618 0.05621 0.22667 11 5 H 1S -0.08031 -0.26863 -0.06839 0.08559 0.12196 12 6 C 1S -0.04531 -0.18351 0.06131 0.11747 0.06796 13 1PX 0.03307 0.06319 -0.25597 -0.12253 -0.26504 14 1PY -0.28710 -0.13964 -0.02420 -0.28866 0.00390 15 1PZ -0.04340 -0.26856 0.06384 0.20384 -0.33442 16 7 H 1S -0.07248 -0.26495 0.09398 0.16593 -0.17347 17 8 C 1S 0.32350 -0.17994 0.00445 -0.10751 0.09387 18 1PX -0.04668 -0.10047 0.11023 -0.37533 0.00542 19 1PY 0.19453 -0.07959 0.35199 0.04735 -0.09301 20 1PZ 0.12452 -0.21089 0.17280 -0.12760 -0.18627 21 9 H 1S 0.24786 -0.21998 0.25905 -0.20359 -0.06602 22 10 C 1S -0.33440 0.19858 0.06131 0.07064 -0.08879 23 1PX -0.10921 -0.00953 0.33718 -0.01576 -0.20281 24 1PY 0.13918 -0.04315 -0.04940 -0.17565 0.10972 25 1PZ 0.11043 -0.20782 -0.11972 -0.28910 0.13458 26 11 H 1S -0.21771 0.08581 0.24721 0.02498 -0.17561 27 12 H 1S -0.20953 0.21358 0.04593 0.22694 -0.09738 28 13 O 1S -0.25546 0.12968 0.16221 -0.13628 -0.02435 29 1PX 0.36104 -0.01769 -0.14031 0.43702 -0.00769 30 1PY 0.17512 0.04036 0.35040 0.24849 -0.07940 31 1PZ -0.02024 -0.19534 0.11911 -0.13342 -0.31736 32 14 Cl 1S 0.05400 0.04408 -0.09031 -0.02408 -0.13477 33 1PX -0.03900 -0.02190 0.16557 0.00493 0.40331 34 1PY -0.06877 -0.03950 -0.04506 -0.11951 -0.06259 35 1PZ -0.03197 -0.09754 0.12207 0.11003 0.08847 36 1D 0 0.00005 -0.00954 -0.00036 0.00786 -0.00812 37 1D+1 -0.00581 -0.01440 0.00789 0.00584 0.00042 38 1D-1 -0.00370 0.00017 0.00034 -0.00645 -0.00144 39 1D+2 -0.00501 -0.00138 0.00078 -0.00295 0.00920 40 1D-2 -0.01674 -0.00650 -0.00274 -0.01101 -0.00305 11 12 13 14 15 O O O O O Eigenvalues -- -0.57670 -0.54198 -0.51050 -0.48542 -0.47907 1 1 C 1S 0.04517 -0.05673 0.05752 0.02370 -0.02932 2 1PX -0.23461 -0.18032 -0.22411 0.13845 0.30109 3 1PY 0.22802 0.13759 -0.26388 -0.20847 0.13726 4 1PZ 0.18091 -0.20120 -0.09732 -0.19567 0.18091 5 2 H 1S -0.08893 0.06887 0.24006 0.16750 -0.25988 6 3 C 1S 0.00053 -0.03124 -0.05972 0.00078 0.04252 7 1PX 0.10987 0.28932 0.15698 -0.18003 -0.22513 8 1PY 0.20243 -0.00206 -0.15442 0.35566 -0.11328 9 1PZ 0.37914 -0.19194 0.05752 0.20515 -0.28350 10 4 H 1S -0.16812 0.17010 0.09545 -0.34984 0.08690 11 5 H 1S 0.30338 -0.06280 0.02916 0.17901 -0.27308 12 6 C 1S -0.02751 0.01539 -0.03192 -0.10018 0.05209 13 1PX 0.15432 0.18247 0.06278 -0.33725 -0.08858 14 1PY -0.25995 0.04430 -0.05012 0.14031 0.00519 15 1PZ -0.27537 -0.18674 0.27681 -0.02065 -0.13112 16 7 H 1S -0.24639 -0.12949 0.17896 -0.02204 -0.07930 17 8 C 1S -0.08903 -0.02466 -0.03695 -0.04840 -0.01333 18 1PX 0.05938 -0.16122 -0.05120 -0.14253 -0.13089 19 1PY 0.08880 -0.05539 -0.28438 -0.16874 0.00090 20 1PZ 0.06273 0.36386 -0.14650 0.14674 -0.02828 21 9 H 1S 0.03960 0.06966 -0.27113 -0.10543 -0.07236 22 10 C 1S 0.02851 -0.01678 0.02817 0.05145 -0.03048 23 1PX 0.33478 0.11134 0.22634 0.05305 0.39187 24 1PY -0.00017 -0.31227 0.21480 -0.15760 0.03878 25 1PZ 0.10818 -0.01852 0.33341 0.13344 0.19507 26 11 H 1S 0.24451 0.07013 0.18751 0.06779 0.28486 27 12 H 1S -0.12943 0.05386 -0.29737 -0.03564 -0.24907 28 13 O 1S 0.13090 -0.18495 0.02327 -0.05701 -0.07535 29 1PX -0.08947 0.26071 0.12809 0.17193 0.20328 30 1PY 0.12999 -0.35711 -0.08976 0.00846 -0.10158 31 1PZ -0.08186 0.34647 0.02085 0.21562 -0.21731 32 14 Cl 1S 0.01971 0.02010 0.05014 -0.06499 -0.03898 33 1PX -0.00702 -0.01555 -0.28799 0.28504 0.22114 34 1PY -0.08564 -0.02771 -0.06719 -0.01468 0.03082 35 1PZ -0.14799 -0.14854 -0.00769 0.26044 0.10477 36 1D 0 -0.00806 -0.00249 0.00445 0.00332 0.00064 37 1D+1 -0.00704 -0.00509 0.00031 0.00293 0.00140 38 1D-1 -0.00248 0.00205 -0.00011 0.00147 -0.00252 39 1D+2 0.00046 0.00207 -0.00586 -0.00099 0.00376 40 1D-2 -0.00383 -0.00609 -0.00503 -0.00259 0.00109 16 17 18 19 20 O O O O O Eigenvalues -- -0.44476 -0.41129 -0.40003 -0.39131 -0.31763 1 1 C 1S -0.02452 0.02126 0.01752 0.07409 0.03105 2 1PX -0.00295 -0.05032 -0.01911 -0.13051 -0.18051 3 1PY 0.22054 0.14675 0.02754 0.03121 -0.40825 4 1PZ -0.00425 -0.24481 -0.01098 0.21181 0.46032 5 2 H 1S -0.10423 0.10142 0.00360 -0.08047 -0.03709 6 3 C 1S 0.02390 0.00774 -0.00446 -0.02639 -0.06818 7 1PX 0.09199 0.15461 0.00862 0.00577 -0.05809 8 1PY 0.21264 0.29335 -0.01773 -0.19629 -0.12342 9 1PZ -0.34317 -0.14213 0.03599 0.04510 0.03199 10 4 H 1S 0.05571 -0.04493 0.00036 0.09622 -0.00579 11 5 H 1S -0.17492 0.01500 0.02457 -0.03452 -0.08644 12 6 C 1S -0.01441 0.04285 -0.02823 -0.02619 -0.07192 13 1PX -0.06123 0.06232 0.04110 0.00859 -0.11224 14 1PY -0.23434 0.02633 0.00942 -0.13912 -0.17403 15 1PZ 0.03117 0.09766 -0.09597 -0.16459 0.06933 16 7 H 1S -0.01268 0.12050 -0.11864 -0.20063 -0.03043 17 8 C 1S -0.04456 -0.00169 0.00795 -0.00882 -0.00218 18 1PX 0.10320 -0.03796 0.04491 0.00574 0.06353 19 1PY -0.19723 0.11184 0.07315 -0.14963 -0.23048 20 1PZ 0.07463 0.00792 0.05594 -0.01673 0.33536 21 9 H 1S -0.07726 0.07591 0.11856 -0.13866 0.12333 22 10 C 1S 0.07465 -0.02562 -0.04064 0.05226 0.07470 23 1PX -0.20108 0.02762 0.03635 -0.06928 -0.09344 24 1PY -0.19686 -0.25878 -0.03273 0.17787 -0.36890 25 1PZ 0.37916 0.17479 -0.09317 -0.02556 0.13447 26 11 H 1S -0.11673 0.01063 0.00503 -0.02772 -0.04651 27 12 H 1S -0.10784 -0.07092 0.04300 0.01590 0.07896 28 13 O 1S 0.13870 -0.03236 0.01036 0.02891 0.07218 29 1PX -0.13987 -0.01285 -0.04909 0.03263 -0.07597 30 1PY 0.39394 0.11908 -0.26320 0.15862 -0.18129 31 1PZ 0.18377 -0.40827 -0.17233 0.45055 -0.28027 32 14 Cl 1S -0.00511 0.01695 -0.00456 -0.00624 0.00036 33 1PX -0.06817 -0.15975 -0.40936 0.00516 0.05971 34 1PY -0.33470 0.63121 -0.27549 0.58702 0.09813 35 1PZ 0.11320 0.11028 0.76554 0.35831 -0.06003 36 1D 0 0.00071 0.00006 -0.00253 -0.00137 -0.00010 37 1D+1 0.00153 -0.00189 -0.00384 -0.00072 0.00102 38 1D-1 -0.00203 0.00068 -0.00122 -0.00008 -0.00358 39 1D+2 -0.00308 0.00143 0.00189 -0.00098 -0.00242 40 1D-2 -0.00168 0.00069 0.00130 -0.00488 -0.00122 21 22 23 24 25 V V V V V Eigenvalues -- -0.01767 0.01975 0.03225 0.07643 0.14039 1 1 C 1S -0.04462 -0.02381 0.02255 0.05059 -0.11429 2 1PX 0.14327 -0.00375 0.01790 -0.07694 0.18494 3 1PY 0.31488 -0.00913 0.04400 -0.22011 -0.26741 4 1PZ -0.33243 -0.01798 -0.02062 0.25567 -0.03608 5 2 H 1S -0.01137 -0.00936 0.06070 0.03622 -0.01272 6 3 C 1S -0.05342 -0.08397 -0.11775 0.06200 -0.00475 7 1PX -0.12071 -0.15844 0.02481 0.16809 0.10065 8 1PY -0.26555 -0.35527 -0.18042 0.35145 -0.00934 9 1PZ 0.15948 0.23540 0.13117 -0.21888 -0.04574 10 4 H 1S 0.03686 -0.01503 0.02393 0.04142 -0.10745 11 5 H 1S 0.05181 -0.01203 -0.00783 -0.02099 0.02207 12 6 C 1S -0.00945 0.28043 -0.21815 0.09524 0.29512 13 1PX -0.09872 -0.01365 0.65925 0.16119 0.19396 14 1PY -0.15499 0.40987 0.14150 0.34082 0.01762 15 1PZ 0.03905 -0.30303 0.19177 -0.11282 -0.19285 16 7 H 1S 0.09580 -0.02819 0.05215 -0.04143 -0.00943 17 8 C 1S -0.03634 0.11680 0.00824 0.09039 -0.36859 18 1PX 0.05002 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0.02196 0.70622 0.00742 0.12346 17 8 C 1S -0.21170 0.43469 0.02711 -0.21300 0.00383 18 1PX 0.22168 0.44887 -0.04766 0.01502 -0.02919 19 1PY 0.05833 -0.19848 0.01101 -0.46125 0.03570 20 1PZ 0.05168 -0.12653 -0.00785 -0.36619 0.01748 21 9 H 1S 0.00917 -0.33867 -0.00615 0.61234 -0.01752 22 10 C 1S 0.05972 -0.26928 -0.00119 -0.05402 0.02201 23 1PX -0.00777 0.36232 -0.02154 0.00715 0.01757 24 1PY 0.06738 -0.33084 0.00072 -0.15461 0.00863 25 1PZ 0.06675 -0.26664 -0.01641 -0.26396 0.05664 26 11 H 1S -0.07077 -0.16587 0.02876 0.05488 -0.04708 27 12 H 1S 0.05338 0.01865 -0.02951 -0.28608 0.05806 28 13 O 1S 0.05100 0.06903 -0.01637 0.01370 -0.00136 29 1PX 0.27353 0.08833 -0.05066 0.12081 -0.01996 30 1PY 0.00734 0.06707 -0.01914 0.11976 -0.03635 31 1PZ -0.05209 0.01307 0.03855 0.05065 0.00917 32 14 Cl 1S -0.00029 -0.00176 0.00166 -0.00239 -0.00601 33 1PX -0.00460 -0.01061 -0.00882 -0.01497 -0.02956 34 1PY -0.03093 -0.00252 0.00660 -0.00562 -0.00300 35 1PZ -0.01364 -0.00406 0.03476 -0.00326 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-0.07913 0.02936 0.01149 -0.08206 15 1PZ 0.12531 -0.06228 -0.00269 -0.01740 -0.12757 16 7 H 1S -0.09374 0.01533 -0.00899 0.00825 0.10262 17 8 C 1S -0.03093 -0.00933 0.02975 -0.02422 0.00312 18 1PX -0.00739 -0.00887 0.23860 0.03899 -0.01467 19 1PY 0.00714 -0.00399 0.10448 -0.13912 0.00903 20 1PZ 0.00666 -0.04711 0.11945 -0.16162 -0.00653 21 9 H 1S 0.01224 0.02874 -0.20965 0.12691 0.00019 22 10 C 1S 0.01592 -0.03284 -0.14177 -0.54911 0.01581 23 1PX 0.00081 0.02493 -0.53853 -0.04099 0.00883 24 1PY 0.00836 -0.02763 -0.10219 0.06917 -0.00173 25 1PZ 0.05350 0.05641 -0.21985 0.30684 -0.00284 26 11 H 1S -0.02530 -0.01489 0.61420 0.36693 -0.01457 27 12 H 1S 0.03201 0.06176 -0.31524 0.62048 -0.02163 28 13 O 1S -0.00244 0.00144 0.04919 0.00706 -0.00246 29 1PX 0.02188 -0.00819 0.10443 0.02655 -0.01679 30 1PY -0.00778 0.00360 0.00016 0.03367 -0.00192 31 1PZ -0.01367 0.01629 -0.02614 0.03229 0.01349 32 14 Cl 1S -0.00091 -0.00217 -0.00114 -0.00035 -0.00267 33 1PX 0.00034 -0.01165 -0.00459 -0.00263 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0.00000 1.11704 18 1PX 0.00000 0.00000 0.81976 19 1PY 0.00000 0.00000 0.00000 0.91282 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.90743 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 0.87366 22 10 C 1S 0.00000 1.12769 23 1PX 0.00000 0.00000 1.13067 24 1PY 0.00000 0.00000 0.00000 1.10495 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.12181 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 0.83417 27 12 H 1S 0.00000 0.80622 28 13 O 1S 0.00000 0.00000 1.85775 29 1PX 0.00000 0.00000 0.00000 1.28956 30 1PY 0.00000 0.00000 0.00000 0.00000 1.47394 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 1.81773 32 14 Cl 1S 0.00000 1.99100 33 1PX 0.00000 0.00000 1.33133 34 1PY 0.00000 0.00000 0.00000 1.96469 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.85036 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 0.00100 37 1D+1 0.00000 0.00226 38 1D-1 0.00000 0.00000 0.00022 39 1D+2 0.00000 0.00000 0.00000 0.00213 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00162 Gross orbital populations: 1 1 1 C 1S 1.10608 2 1PX 1.01828 3 1PY 1.10494 4 1PZ 1.20539 5 2 H 1S 0.81470 6 3 C 1S 1.11651 7 1PX 0.98536 8 1PY 0.94317 9 1PZ 1.03265 10 4 H 1S 0.86137 11 5 H 1S 0.87159 12 6 C 1S 1.14147 13 1PX 0.80641 14 1PY 0.81718 15 1PZ 0.98720 16 7 H 1S 0.84790 17 8 C 1S 1.11704 18 1PX 0.81976 19 1PY 0.91282 20 1PZ 0.90743 21 9 H 1S 0.87366 22 10 C 1S 1.12769 23 1PX 1.13067 24 1PY 1.10495 25 1PZ 1.12181 26 11 H 1S 0.83417 27 12 H 1S 0.80622 28 13 O 1S 1.85775 29 1PX 1.28956 30 1PY 1.47394 31 1PZ 1.81773 32 14 Cl 1S 1.99100 33 1PX 1.33133 34 1PY 1.96469 35 1PZ 1.85036 36 1D 0 0.00100 37 1D+1 0.00226 38 1D-1 0.00022 39 1D+2 0.00213 40 1D-2 0.00162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.434690 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.814702 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.077691 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861366 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871586 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.752253 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 0.847900 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.757044 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873661 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.485129 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834166 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.806219 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 6.438986 0.000000 14 Cl 0.000000 7.144607 Mulliken charges: 1 1 C -0.434690 2 H 0.185298 3 C -0.077691 4 H 0.138634 5 H 0.128414 6 C 0.247747 7 H 0.152100 8 C 0.242956 9 H 0.126339 10 C -0.485129 11 H 0.165834 12 H 0.193781 13 O -0.438986 14 Cl -0.144607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.249393 3 C 0.189357 6 C 0.399847 8 C 0.369296 10 C -0.125513 13 O -0.438986 14 Cl -0.144607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4459 Y= -0.8946 Z= 1.1479 Tot= 3.7406 N-N= 1.898558890392D+02 E-N=-3.316787573217D+02 KE=-2.215191908558D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.141248 -0.973627 2 O -1.042248 -0.947055 3 O -1.006846 -0.840308 4 O -0.942372 -0.733118 5 O -0.861619 -0.765092 6 O -0.796810 -0.734662 7 O -0.737152 -0.723534 8 O -0.636407 -0.563681 9 O -0.609723 -0.501230 10 O -0.591711 -0.504131 11 O -0.576704 -0.534120 12 O -0.541983 -0.430434 13 O -0.510501 -0.480182 14 O -0.485425 -0.425780 15 O -0.479067 -0.443655 16 O -0.444762 -0.367902 17 O -0.411293 -0.297059 18 O -0.400025 -0.238044 19 O -0.391312 -0.263957 20 O -0.317634 -0.308388 21 V -0.017669 -0.258853 22 V 0.019747 -0.206138 23 V 0.032254 -0.165892 24 V 0.076429 -0.188204 25 V 0.140386 -0.120277 26 V 0.152622 -0.158825 27 V 0.160238 -0.177977 28 V 0.174516 -0.243218 29 V 0.180188 -0.205380 30 V 0.183235 -0.175403 31 V 0.193597 -0.224896 32 V 0.204580 -0.237304 33 V 0.206633 -0.210802 34 V 0.224136 -0.242429 35 V 0.231892 -0.234779 36 V 3.260932 3.207265 37 V 3.264355 3.205403 38 V 3.267084 3.205285 39 V 3.290795 3.205908 40 V 3.291110 3.206257 Total kinetic energy from orbitals=-2.215191908558D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C5H7Cl1O1|AS6115|23-Feb-20 18|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint int egral=grid=ultrafine pop=full||claisen3-guess TS||0,1|C,-0.4430129696, -1.275390346,0.3678904303|H,-1.4584148458,-1.2787474397,-0.02484599|C, 0.1280132057,-0.0734835408,0.7845983379|H,-0.3687070899,0.8636738183,0 .5283750691|H,1.2095654609,0.0460660983,0.8473323262|C,0.1285180858,-2 .5104576578,0.7955387584|H,1.1780690879,-2.7678195875,0.5677271632|C,0 .5207785133,-1.3193287832,2.9366076868|H,1.4416626926,-1.2957751332,3. 5236359962|C,-0.2433759271,-0.1847258415,2.6651331448|H,0.0343766626,0 .7619512429,3.1176969178|H,-1.3238108614,-0.2615084499,2.5396035879|O, 0.2856333813,-2.4927368381,2.3916683949|Cl,-0.9141814563,-3.9199791719 ,0.5456255466||Version=EM64W-G09RevD.01|State=1-A|HF=0.0157089|RMSD=4. 540e-009|RMSF=4.664e-005|Dipole=0.6491223,1.3165285,0.1057425|PG=C01 [ X(C5H7Cl1O1)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:55:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\Claisen\claisen3-guess TS.chk" ----------------- claisen3-guess TS ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4430129696,-1.275390346,0.3678904303 H,0,-1.4584148458,-1.2787474397,-0.02484599 C,0,0.1280132057,-0.0734835408,0.7845983379 H,0,-0.3687070899,0.8636738183,0.5283750691 H,0,1.2095654609,0.0460660983,0.8473323262 C,0,0.1285180858,-2.5104576578,0.7955387584 H,0,1.1780690879,-2.7678195875,0.5677271632 C,0,0.5207785133,-1.3193287832,2.9366076868 H,0,1.4416626926,-1.2957751332,3.5236359962 C,0,-0.2433759271,-0.1847258415,2.6651331448 H,0,0.0343766626,0.7619512429,3.1176969178 H,0,-1.3238108614,-0.2615084499,2.5396035879 O,0,0.2856333813,-2.4927368381,2.3916683949 Cl,0,-0.9141814563,-3.9199791719,0.5456255466 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4265 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.7439 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5508 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.9201 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.4799 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.6225 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.1044 calculate D2E/DX2 analytically ! ! R12 R(6,14) 1.771 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0923 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3946 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.315 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0904 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.4989 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.6297 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 131.7011 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 113.5272 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 119.5131 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 65.8074 calculate D2E/DX2 analytically ! ! A7 A(6,1,8) 64.1997 calculate D2E/DX2 analytically ! ! A8 A(6,1,10) 93.948 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 118.928 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 121.2056 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 123.7843 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 111.7789 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 101.0513 calculate D2E/DX2 analytically ! ! A14 A(5,3,10) 98.1588 calculate D2E/DX2 analytically ! ! A15 A(5,3,11) 86.9256 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 121.3776 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 114.2607 calculate D2E/DX2 analytically ! ! A18 A(7,6,14) 110.1786 calculate D2E/DX2 analytically ! ! A19 A(1,8,9) 143.0218 calculate D2E/DX2 analytically ! ! A20 A(1,8,13) 64.121 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 123.2985 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 113.123 calculate D2E/DX2 analytically ! ! A23 A(10,8,13) 123.1838 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 140.2137 calculate D2E/DX2 analytically ! ! A25 A(1,10,12) 77.7995 calculate D2E/DX2 analytically ! ! A26 A(3,10,8) 97.5737 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 94.7601 calculate D2E/DX2 analytically ! ! A28 A(8,10,11) 119.2215 calculate D2E/DX2 analytically ! ! A29 A(8,10,12) 120.5334 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 111.2824 calculate D2E/DX2 analytically ! ! A31 A(4,11,10) 65.3437 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -12.1136 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -158.2545 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 92.4868 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -174.4493 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 39.4098 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -69.8488 calculate D2E/DX2 analytically ! ! D7 D(8,1,3,4) -137.8285 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,5) 76.0306 calculate D2E/DX2 analytically ! ! D9 D(8,1,3,11) -33.228 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 138.5568 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 2.6643 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -58.9544 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,14) 165.1531 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,7) -96.1381 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,14) 127.9694 calculate D2E/DX2 analytically ! ! D16 D(10,1,6,7) -101.8693 calculate D2E/DX2 analytically ! ! D17 D(10,1,6,14) 122.2382 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,9) -177.7797 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,13) 87.5544 calculate D2E/DX2 analytically ! ! D20 D(3,1,8,9) -68.9524 calculate D2E/DX2 analytically ! ! D21 D(3,1,8,13) -163.6184 calculate D2E/DX2 analytically ! ! D22 D(6,1,8,9) 75.8365 calculate D2E/DX2 analytically ! ! D23 D(6,1,8,13) -18.8295 calculate D2E/DX2 analytically ! ! D24 D(2,1,10,11) -98.3306 calculate D2E/DX2 analytically ! ! D25 D(2,1,10,12) 10.3727 calculate D2E/DX2 analytically ! ! D26 D(6,1,10,11) 138.0358 calculate D2E/DX2 analytically ! ! D27 D(6,1,10,12) -113.2608 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,8) -174.6183 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,12) 63.6894 calculate D2E/DX2 analytically ! ! D30 D(5,3,10,8) -60.4195 calculate D2E/DX2 analytically ! ! D31 D(5,3,10,12) 177.8882 calculate D2E/DX2 analytically ! ! D32 D(9,8,10,3) 110.4638 calculate D2E/DX2 analytically ! ! D33 D(9,8,10,11) -5.053 calculate D2E/DX2 analytically ! ! D34 D(9,8,10,12) -149.4217 calculate D2E/DX2 analytically ! ! D35 D(13,8,10,3) -61.8242 calculate D2E/DX2 analytically ! ! D36 D(13,8,10,11) -177.341 calculate D2E/DX2 analytically ! ! D37 D(13,8,10,12) 38.2903 calculate D2E/DX2 analytically ! ! D38 D(1,10,11,4) 14.095 calculate D2E/DX2 analytically ! ! D39 D(8,10,11,4) 130.1693 calculate D2E/DX2 analytically ! ! D40 D(12,10,11,4) -82.4129 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443013 -1.275390 0.367890 2 1 0 -1.458415 -1.278747 -0.024846 3 6 0 0.128013 -0.073484 0.784598 4 1 0 -0.368707 0.863674 0.528375 5 1 0 1.209565 0.046066 0.847332 6 6 0 0.128518 -2.510458 0.795539 7 1 0 1.178069 -2.767820 0.567727 8 6 0 0.520779 -1.319329 2.936608 9 1 0 1.441663 -1.295775 3.523636 10 6 0 -0.243376 -0.184726 2.665133 11 1 0 0.034377 0.761951 3.117697 12 1 0 -1.323811 -0.261508 2.539604 13 8 0 0.285633 -2.492737 2.391668 14 17 0 -0.914181 -3.919979 0.545626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088712 0.000000 3 C 1.394380 2.150492 0.000000 4 H 2.146363 2.466472 1.091167 0.000000 5 H 2.169591 3.103860 1.089946 1.805868 0.000000 6 C 1.426507 2.169907 2.436999 3.421019 2.776177 7 H 2.212507 3.085373 2.899844 3.947380 2.827919 8 C 2.743927 3.562171 2.517447 3.369906 2.589170 9 H 3.675751 4.582845 3.274446 4.112450 3.002833 10 C 2.550829 3.147887 1.920082 2.383398 2.338526 11 H 3.455445 4.033417 2.479933 2.622482 2.654829 12 H 2.553449 2.762118 2.285430 2.494654 3.062087 13 O 2.471545 3.217921 2.908660 3.894293 3.111936 14 Cl 2.692107 2.756399 3.992343 4.814683 4.508974 6 7 8 9 10 6 C 0.000000 7 H 1.104396 0.000000 8 C 2.481297 2.853375 0.000000 9 H 3.262256 3.312672 1.092330 0.000000 10 C 3.007111 3.618286 1.394616 2.193357 0.000000 11 H 4.013719 4.502184 2.145019 2.525763 1.085430 12 H 3.195120 4.053307 2.163124 3.112213 1.090410 13 O 1.603942 2.049115 1.314967 2.012578 2.383600 14 Cl 1.770997 2.388613 3.813042 4.615733 4.346770 11 12 13 14 11 H 0.000000 12 H 1.796200 0.000000 13 O 3.344135 2.755100 0.000000 14 Cl 5.425476 4.186664 2.623824 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 0.155572 -1.237844 0.026455 2 1 0 -0.241983 -1.825478 -0.799336 3 6 0 1.518993 -1.291746 0.313637 4 1 0 2.127518 -2.065093 -0.157826 5 1 0 1.899702 -1.022117 1.298698 6 6 0 -0.628828 -0.162815 0.540216 7 1 0 -0.707024 0.024350 1.625824 8 6 0 1.387847 1.212833 0.095865 9 1 0 1.860760 1.933064 0.767285 10 6 0 2.102840 0.268756 -0.640654 11 1 0 3.187818 0.289146 -0.616887 12 1 0 1.734524 -0.073750 -1.608138 13 8 0 0.074728 1.228560 0.163765 14 17 0 -2.216334 0.010370 -0.225462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4175417 1.5521975 1.2664619 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.293988724428 -2.339185462230 0.049992384187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.457281560880 -3.449653681624 -1.510525326843 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 2.870481313547 -2.441046550397 0.592688057680 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.020426649452 -3.902460336655 -0.298248062153 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 3.589915793097 -1.931521339031 2.454182686528 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 -1.188313526314 -0.307674873130 1.020859820393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -1.336081868746 0.046014619695 3.072362310938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.622650586364 2.291921489508 0.181158039018 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 3.516327177405 3.652960718652 1.449958359682 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 3.973790905025 0.507875867672 -1.210660521413 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 6.024102273532 0.546406133950 -1.165746823206 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 3.277775718099 -0.139366804814 -3.038941269098 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O13 Shell 13 SP 6 bf 28 - 31 0.141215888058 2.321641336710 0.309471717894 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 -4.188264664984 0.019596892212 -0.426061311658 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 189.8558890392 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\claisen3-guess TS.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) = 0.157089482460E-01 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 1.0007 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=2.95D-01 Max=4.54D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.83D-02 Max=3.52D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.10D-02 Max=9.44D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=2.72D-03 Max=2.21D-02 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.43D-04 Max=4.13D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.02D-04 Max=5.27D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=2.25D-05 Max=2.47D-04 NDo= 45 LinEq1: Iter= 7 NonCon= 45 RMS=4.23D-06 Max=2.86D-05 NDo= 45 LinEq1: Iter= 8 NonCon= 22 RMS=9.49D-07 Max=7.37D-06 NDo= 45 LinEq1: Iter= 9 NonCon= 5 RMS=1.75D-07 Max=9.97D-07 NDo= 45 LinEq1: Iter= 10 NonCon= 3 RMS=2.82D-08 Max=1.29D-07 NDo= 45 LinEq1: Iter= 11 NonCon= 0 RMS=4.00D-09 Max=2.03D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 63.61 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 -- -1.14125 -1.04225 -1.00685 -0.94237 -0.86162 Alpha occ. eigenvalues -- -0.79681 -0.73715 -0.63641 -0.60972 -0.59171 Alpha occ. eigenvalues -- -0.57670 -0.54198 -0.51050 -0.48542 -0.47907 Alpha occ. eigenvalues -- -0.44476 -0.41129 -0.40003 -0.39131 -0.31763 Alpha virt. eigenvalues -- -0.01767 0.01975 0.03225 0.07643 0.14039 Alpha virt. eigenvalues -- 0.15262 0.16024 0.17452 0.18019 0.18323 Alpha virt. eigenvalues -- 0.19360 0.20458 0.20663 0.22414 0.23189 Alpha virt. eigenvalues -- 3.26093 3.26436 3.26708 3.29080 3.29111 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14125 -1.04225 -1.00685 -0.94237 -0.86162 1 1 C 1S 0.19839 0.44668 0.02961 -0.27194 -0.00501 2 1PX 0.03476 0.05578 -0.15739 -0.05667 0.27421 3 1PY 0.08118 0.06748 0.07073 -0.01048 -0.17434 4 1PZ 0.02412 0.04542 0.02456 -0.03786 -0.03949 5 2 H 1S 0.05867 0.16169 0.01383 -0.09559 0.01129 6 3 C 1S 0.18015 0.39981 -0.22323 -0.20584 0.43797 7 1PX -0.04956 -0.10469 -0.03868 0.10928 0.03208 8 1PY 0.05344 0.02598 -0.03182 0.05176 -0.10946 9 1PZ -0.01263 -0.02207 0.02610 -0.01393 0.00631 10 4 H 1S 0.05707 0.15409 -0.10824 -0.07811 0.25081 11 5 H 1S 0.08134 0.16273 -0.10464 -0.07157 0.19390 12 6 C 1S 0.23190 0.34252 0.36333 -0.10265 -0.41919 13 1PX 0.10776 0.02469 -0.07477 -0.15555 -0.02639 14 1PY 0.04853 -0.13567 0.05192 0.03303 0.03297 15 1PZ -0.03355 -0.03129 -0.02646 -0.01866 -0.04919 16 7 H 1S 0.09219 0.12439 0.15083 -0.05335 -0.21509 17 8 C 1S 0.41588 -0.07889 -0.29264 0.31690 -0.14594 18 1PX -0.22337 0.19519 -0.15096 0.15196 -0.15135 19 1PY -0.06659 -0.10184 0.06688 -0.03285 0.06724 20 1PZ 0.00274 -0.03936 0.06264 -0.06267 0.04308 21 9 H 1S 0.12495 -0.03435 -0.12183 0.14624 -0.06755 22 10 C 1S 0.20640 0.19427 -0.38603 0.33338 -0.18384 23 1PX -0.09546 -0.00849 0.03014 -0.00539 0.00239 24 1PY 0.03449 -0.05915 -0.04642 0.12655 -0.13616 25 1PZ 0.05948 0.02301 -0.05724 0.03604 -0.00793 26 11 H 1S 0.05650 0.08522 -0.16473 0.15185 -0.08244 27 12 H 1S 0.08531 0.09512 -0.14945 0.11217 -0.05355 28 13 O 1S 0.66394 -0.40668 0.23826 -0.16498 0.15451 29 1PX 0.23359 -0.14759 -0.14681 0.09670 0.06242 30 1PY -0.11215 -0.08855 -0.08686 0.05005 0.15437 31 1PZ 0.00719 0.00934 0.04578 -0.03789 -0.03658 32 14 Cl 1S 0.05304 0.25132 0.52160 0.66980 0.40945 33 1PX 0.04856 0.11049 0.15959 0.02680 -0.13452 34 1PY -0.00323 -0.02976 -0.01362 -0.00521 0.01933 35 1PZ 0.01531 0.04678 0.08032 0.02729 -0.06597 36 1D 0 -0.00888 -0.00537 -0.00533 0.00481 0.00315 37 1D+1 0.00837 0.01055 0.01546 -0.00344 -0.01593 38 1D-1 0.00060 -0.00283 -0.00019 -0.00023 0.00205 39 1D+2 0.01557 0.01270 0.01458 -0.00567 -0.01483 40 1D-2 0.00259 -0.01383 0.00061 0.00189 0.00548 6 7 8 9 10 O O O O O Eigenvalues -- -0.79681 -0.73715 -0.63641 -0.60972 -0.59171 1 1 C 1S 0.31283 0.31051 0.06745 -0.09996 -0.11261 2 1PX -0.08538 -0.09688 -0.13152 -0.13342 -0.22303 3 1PY -0.04398 -0.07006 -0.22653 0.07761 -0.01439 4 1PZ -0.00516 -0.21240 -0.14675 0.16972 -0.17452 5 2 H 1S 0.17424 0.27722 0.20813 -0.12390 0.08684 6 3 C 1S -0.09140 -0.22960 0.00837 0.02275 0.08901 7 1PX -0.19641 -0.18541 0.11488 0.15337 0.34023 8 1PY -0.03588 0.00777 -0.21445 -0.00664 -0.12450 9 1PZ 0.01200 -0.21209 -0.12083 0.07529 0.02629 10 4 H 1S -0.09767 -0.11644 0.18618 0.05621 0.22667 11 5 H 1S -0.08031 -0.26863 -0.06839 0.08559 0.12196 12 6 C 1S -0.04531 -0.18351 0.06131 0.11747 0.06796 13 1PX 0.03307 0.06319 -0.25597 -0.12253 -0.26504 14 1PY -0.28710 -0.13964 -0.02420 -0.28866 0.00390 15 1PZ -0.04340 -0.26856 0.06384 0.20384 -0.33442 16 7 H 1S -0.07248 -0.26495 0.09398 0.16593 -0.17347 17 8 C 1S 0.32350 -0.17994 0.00445 -0.10751 0.09387 18 1PX -0.04668 -0.10047 0.11023 -0.37533 0.00542 19 1PY 0.19453 -0.07959 0.35199 0.04735 -0.09301 20 1PZ 0.12452 -0.21089 0.17280 -0.12760 -0.18627 21 9 H 1S 0.24786 -0.21998 0.25905 -0.20359 -0.06602 22 10 C 1S -0.33440 0.19858 0.06131 0.07064 -0.08879 23 1PX -0.10921 -0.00953 0.33718 -0.01576 -0.20281 24 1PY 0.13918 -0.04315 -0.04940 -0.17565 0.10972 25 1PZ 0.11043 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0.22802 0.13759 -0.26388 -0.20847 0.13726 4 1PZ 0.18091 -0.20120 -0.09732 -0.19567 0.18091 5 2 H 1S -0.08893 0.06887 0.24006 0.16750 -0.25988 6 3 C 1S 0.00053 -0.03124 -0.05972 0.00078 0.04252 7 1PX 0.10987 0.28932 0.15698 -0.18003 -0.22513 8 1PY 0.20243 -0.00206 -0.15442 0.35566 -0.11328 9 1PZ 0.37914 -0.19194 0.05752 0.20515 -0.28350 10 4 H 1S -0.16812 0.17010 0.09545 -0.34984 0.08690 11 5 H 1S 0.30338 -0.06280 0.02916 0.17901 -0.27308 12 6 C 1S -0.02751 0.01539 -0.03192 -0.10018 0.05209 13 1PX 0.15432 0.18247 0.06278 -0.33725 -0.08858 14 1PY -0.25995 0.04430 -0.05012 0.14031 0.00519 15 1PZ -0.27537 -0.18674 0.27681 -0.02065 -0.13112 16 7 H 1S -0.24639 -0.12949 0.17896 -0.02204 -0.07930 17 8 C 1S -0.08903 -0.02466 -0.03695 -0.04840 -0.01333 18 1PX 0.05938 -0.16122 -0.05120 -0.14253 -0.13089 19 1PY 0.08880 -0.05539 -0.28438 -0.16874 0.00090 20 1PZ 0.06273 0.36386 -0.14650 0.14674 -0.02828 21 9 H 1S 0.03960 0.06966 -0.27113 -0.10544 -0.07236 22 10 C 1S 0.02851 -0.01678 0.02817 0.05145 -0.03048 23 1PX 0.33478 0.11134 0.22634 0.05305 0.39187 24 1PY -0.00017 -0.31227 0.21480 -0.15760 0.03878 25 1PZ 0.10818 -0.01852 0.33341 0.13344 0.19507 26 11 H 1S 0.24451 0.07013 0.18751 0.06779 0.28486 27 12 H 1S -0.12943 0.05386 -0.29737 -0.03564 -0.24907 28 13 O 1S 0.13090 -0.18495 0.02327 -0.05701 -0.07535 29 1PX -0.08947 0.26071 0.12809 0.17193 0.20328 30 1PY 0.12999 -0.35711 -0.08976 0.00846 -0.10158 31 1PZ -0.08186 0.34647 0.02085 0.21562 -0.21731 32 14 Cl 1S 0.01971 0.02010 0.05014 -0.06499 -0.03898 33 1PX -0.00702 -0.01555 -0.28799 0.28504 0.22114 34 1PY -0.08564 -0.02771 -0.06719 -0.01468 0.03082 35 1PZ -0.14799 -0.14854 -0.00769 0.26044 0.10477 36 1D 0 -0.00806 -0.00249 0.00445 0.00332 0.00064 37 1D+1 -0.00704 -0.00509 0.00031 0.00293 0.00140 38 1D-1 -0.00248 0.00205 -0.00011 0.00147 -0.00252 39 1D+2 0.00046 0.00207 -0.00586 -0.00099 0.00376 40 1D-2 -0.00383 -0.00609 -0.00503 -0.00259 0.00109 16 17 18 19 20 O O O O O Eigenvalues -- -0.44476 -0.41129 -0.40003 -0.39131 -0.31763 1 1 C 1S -0.02452 0.02126 0.01752 0.07409 0.03105 2 1PX -0.00295 -0.05032 -0.01911 -0.13051 -0.18051 3 1PY 0.22054 0.14675 0.02754 0.03121 -0.40825 4 1PZ -0.00425 -0.24481 -0.01098 0.21181 0.46032 5 2 H 1S -0.10423 0.10142 0.00360 -0.08047 -0.03709 6 3 C 1S 0.02390 0.00774 -0.00446 -0.02639 -0.06818 7 1PX 0.09199 0.15461 0.00862 0.00577 -0.05809 8 1PY 0.21264 0.29335 -0.01773 -0.19629 -0.12342 9 1PZ -0.34317 -0.14213 0.03599 0.04510 0.03199 10 4 H 1S 0.05571 -0.04493 0.00036 0.09622 -0.00579 11 5 H 1S -0.17492 0.01500 0.02457 -0.03452 -0.08644 12 6 C 1S -0.01441 0.04285 -0.02823 -0.02619 -0.07192 13 1PX -0.06123 0.06232 0.04110 0.00859 -0.11224 14 1PY -0.23434 0.02633 0.00942 -0.13912 -0.17403 15 1PZ 0.03117 0.09766 -0.09597 -0.16459 0.06933 16 7 H 1S -0.01268 0.12050 -0.11864 -0.20063 -0.03043 17 8 C 1S -0.04456 -0.00169 0.00795 -0.00882 -0.00218 18 1PX 0.10320 -0.03796 0.04491 0.00574 0.06353 19 1PY -0.19723 0.11184 0.07315 -0.14963 -0.23048 20 1PZ 0.07463 0.00792 0.05594 -0.01673 0.33536 21 9 H 1S -0.07726 0.07591 0.11856 -0.13866 0.12333 22 10 C 1S 0.07465 -0.02562 -0.04064 0.05226 0.07470 23 1PX -0.20108 0.02762 0.03635 -0.06928 -0.09344 24 1PY -0.19686 -0.25878 -0.03273 0.17787 -0.36890 25 1PZ 0.37916 0.17479 -0.09317 -0.02556 0.13447 26 11 H 1S -0.11673 0.01063 0.00503 -0.02772 -0.04651 27 12 H 1S -0.10784 -0.07092 0.04300 0.01590 0.07896 28 13 O 1S 0.13870 -0.03236 0.01036 0.02891 0.07218 29 1PX -0.13987 -0.01285 -0.04909 0.03263 -0.07597 30 1PY 0.39394 0.11908 -0.26320 0.15862 -0.18129 31 1PZ 0.18377 -0.40827 -0.17233 0.45055 -0.28027 32 14 Cl 1S -0.00511 0.01695 -0.00456 -0.00624 0.00036 33 1PX -0.06817 -0.15975 -0.40936 0.00516 0.05971 34 1PY -0.33470 0.63121 -0.27549 0.58702 0.09813 35 1PZ 0.11320 0.11028 0.76554 0.35831 -0.06003 36 1D 0 0.00071 0.00006 -0.00253 -0.00137 -0.00010 37 1D+1 0.00153 -0.00189 -0.00384 -0.00072 0.00102 38 1D-1 -0.00203 0.00068 -0.00122 -0.00008 -0.00358 39 1D+2 -0.00308 0.00143 0.00189 -0.00098 -0.00242 40 1D-2 -0.00168 0.00069 0.00130 -0.00488 -0.00122 21 22 23 24 25 V V V V V Eigenvalues -- -0.01767 0.01975 0.03225 0.07643 0.14039 1 1 C 1S -0.04462 -0.02381 0.02255 0.05059 -0.11429 2 1PX 0.14327 -0.00375 0.01790 -0.07694 0.18494 3 1PY 0.31488 -0.00913 0.04400 -0.22011 -0.26741 4 1PZ -0.33243 -0.01798 -0.02062 0.25567 -0.03608 5 2 H 1S -0.01137 -0.00936 0.06070 0.03622 -0.01272 6 3 C 1S -0.05342 -0.08397 -0.11775 0.06200 -0.00475 7 1PX -0.12071 -0.15844 0.02481 0.16809 0.10065 8 1PY -0.26555 -0.35527 -0.18042 0.35145 -0.00934 9 1PZ 0.15948 0.23540 0.13117 -0.21888 -0.04574 10 4 H 1S 0.03686 -0.01503 0.02393 0.04142 -0.10745 11 5 H 1S 0.05181 -0.01203 -0.00783 -0.02099 0.02207 12 6 C 1S -0.00945 0.28043 -0.21815 0.09524 0.29512 13 1PX -0.09872 -0.01365 0.65925 0.16119 0.19396 14 1PY -0.15499 0.40987 0.14150 0.34082 0.01762 15 1PZ 0.03905 -0.30303 0.19177 -0.11282 -0.19285 16 7 H 1S 0.09580 -0.02819 0.05215 -0.04143 -0.00943 17 8 C 1S -0.03634 0.11680 0.00824 0.09039 -0.36859 18 1PX 0.05002 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0.00114 38 1D-1 -0.00131 0.00306 0.00355 0.00252 -0.00123 39 1D+2 0.00080 0.01152 -0.01450 0.00181 0.00491 40 1D-2 -0.00123 0.00503 0.00622 0.00611 -0.00436 26 27 28 29 30 V V V V V Eigenvalues -- 0.15262 0.16024 0.17452 0.18019 0.18323 1 1 C 1S 0.18150 0.03054 0.02698 0.03100 0.30638 2 1PX -0.38198 0.00542 -0.03913 0.03220 0.47789 3 1PY 0.34076 0.01017 -0.13787 -0.01468 0.12245 4 1PZ 0.18544 0.02704 -0.04721 0.03687 0.21047 5 2 H 1S 0.04716 0.00362 -0.20543 0.01589 0.18078 6 3 C 1S 0.04515 -0.00210 0.00636 -0.01265 -0.20205 7 1PX -0.18501 0.02569 0.00547 0.06038 0.53389 8 1PY 0.08905 0.03277 -0.04057 0.01148 0.02880 9 1PZ 0.07111 -0.02796 -0.11402 0.00679 0.31239 10 4 H 1S 0.21292 -0.01367 -0.09254 -0.01086 0.03175 11 5 H 1S -0.08536 0.01528 0.10487 -0.01829 -0.30349 12 6 C 1S -0.31637 0.00736 -0.29261 0.03375 -0.09826 13 1PX -0.20900 -0.00719 0.07751 0.01090 -0.14616 14 1PY 0.43978 0.05925 -0.13519 0.08545 0.01289 15 1PZ 0.01595 -0.03217 -0.52884 -0.04854 -0.08010 16 7 H 1S 0.16474 0.02196 0.70622 0.00742 0.12346 17 8 C 1S -0.21170 0.43469 0.02711 -0.21300 0.00383 18 1PX 0.22168 0.44887 -0.04766 0.01502 -0.02919 19 1PY 0.05833 -0.19848 0.01101 -0.46125 0.03570 20 1PZ 0.05168 -0.12653 -0.00785 -0.36619 0.01748 21 9 H 1S 0.00917 -0.33867 -0.00615 0.61234 -0.01752 22 10 C 1S 0.05972 -0.26928 -0.00119 -0.05402 0.02201 23 1PX -0.00777 0.36232 -0.02154 0.00715 0.01757 24 1PY 0.06738 -0.33084 0.00072 -0.15461 0.00863 25 1PZ 0.06675 -0.26664 -0.01641 -0.26396 0.05664 26 11 H 1S -0.07077 -0.16587 0.02876 0.05488 -0.04708 27 12 H 1S 0.05338 0.01865 -0.02951 -0.28608 0.05806 28 13 O 1S 0.05100 0.06903 -0.01637 0.01370 -0.00136 29 1PX 0.27353 0.08833 -0.05066 0.12081 -0.01996 30 1PY 0.00734 0.06707 -0.01914 0.11976 -0.03635 31 1PZ -0.05209 0.01307 0.03855 0.05065 0.00917 32 14 Cl 1S -0.00029 -0.00176 0.00166 -0.00239 -0.00601 33 1PX -0.00460 -0.01061 -0.00882 -0.01497 -0.02956 34 1PY -0.03093 -0.00252 0.00660 -0.00562 -0.00300 35 1PZ -0.01364 -0.00406 0.03476 -0.00326 -0.01992 36 1D 0 0.00327 0.00002 -0.00015 0.00029 0.00053 37 1D+1 -0.00240 0.00054 -0.00508 0.00058 0.00089 38 1D-1 0.00293 0.00035 0.00026 0.00054 0.00052 39 1D+2 -0.00278 0.00064 -0.00044 0.00050 0.00102 40 1D-2 0.00072 -0.00008 0.00003 -0.00061 0.00045 31 32 33 34 35 V V V V V Eigenvalues -- 0.19360 0.20458 0.20663 0.22414 0.23189 1 1 C 1S 0.32028 -0.00172 0.02595 -0.02821 -0.44110 2 1PX 0.08426 0.16815 0.05012 -0.02089 0.12081 3 1PY 0.10983 -0.11460 0.00151 -0.01211 0.22492 4 1PZ 0.10588 -0.01839 0.02858 0.02793 0.35099 5 2 H 1S -0.11557 -0.02809 0.02421 0.01598 0.70343 6 3 C 1S -0.30356 -0.52132 -0.06499 0.05216 -0.01270 7 1PX 0.18334 -0.23364 0.03727 0.02306 -0.12213 8 1PY -0.27118 0.29018 0.00896 0.01654 -0.07626 9 1PZ -0.42663 0.05563 0.01152 -0.03255 -0.18125 10 4 H 1S -0.24172 0.65807 0.03365 -0.05652 -0.05362 11 5 H 1S 0.57962 0.28881 0.02215 -0.02881 0.16953 12 6 C 1S -0.06345 0.05549 0.02004 0.00446 -0.02662 13 1PX -0.12729 0.02116 -0.00991 0.00739 0.01507 14 1PY 0.16054 -0.07913 0.02936 0.01149 -0.08206 15 1PZ 0.12531 -0.06228 -0.00269 -0.01740 -0.12757 16 7 H 1S -0.09374 0.01533 -0.00899 0.00825 0.10262 17 8 C 1S -0.03093 -0.00933 0.02975 -0.02422 0.00312 18 1PX -0.00739 -0.00887 0.23860 0.03899 -0.01467 19 1PY 0.00714 -0.00399 0.10448 -0.13912 0.00903 20 1PZ 0.00666 -0.04711 0.11945 -0.16162 -0.00653 21 9 H 1S 0.01224 0.02874 -0.20965 0.12691 0.00019 22 10 C 1S 0.01592 -0.03284 -0.14177 -0.54911 0.01581 23 1PX 0.00081 0.02493 -0.53853 -0.04099 0.00883 24 1PY 0.00836 -0.02763 -0.10219 0.06917 -0.00173 25 1PZ 0.05350 0.05641 -0.21985 0.30684 -0.00284 26 11 H 1S -0.02530 -0.01489 0.61420 0.36693 -0.01457 27 12 H 1S 0.03201 0.06176 -0.31524 0.62048 -0.02163 28 13 O 1S -0.00244 0.00144 0.04919 0.00706 -0.00246 29 1PX 0.02188 -0.00819 0.10443 0.02655 -0.01679 30 1PY -0.00778 0.00360 0.00016 0.03367 -0.00192 31 1PZ -0.01367 0.01629 -0.02614 0.03229 0.01349 32 14 Cl 1S -0.00091 -0.00217 -0.00114 -0.00035 -0.00267 33 1PX 0.00034 -0.01165 -0.00459 -0.00263 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0.00000 1.11704 18 1PX 0.00000 0.00000 0.81976 19 1PY 0.00000 0.00000 0.00000 0.91282 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.90743 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 0.87366 22 10 C 1S 0.00000 1.12769 23 1PX 0.00000 0.00000 1.13067 24 1PY 0.00000 0.00000 0.00000 1.10495 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.12181 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 0.83417 27 12 H 1S 0.00000 0.80622 28 13 O 1S 0.00000 0.00000 1.85775 29 1PX 0.00000 0.00000 0.00000 1.28956 30 1PY 0.00000 0.00000 0.00000 0.00000 1.47394 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 1.81773 32 14 Cl 1S 0.00000 1.99100 33 1PX 0.00000 0.00000 1.33133 34 1PY 0.00000 0.00000 0.00000 1.96469 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.85036 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 0.00100 37 1D+1 0.00000 0.00226 38 1D-1 0.00000 0.00000 0.00022 39 1D+2 0.00000 0.00000 0.00000 0.00213 40 1D-2 0.00000 0.00000 0.00000 0.00000 0.00162 Gross orbital populations: 1 1 1 C 1S 1.10608 2 1PX 1.01828 3 1PY 1.10494 4 1PZ 1.20539 5 2 H 1S 0.81470 6 3 C 1S 1.11651 7 1PX 0.98536 8 1PY 0.94317 9 1PZ 1.03265 10 4 H 1S 0.86137 11 5 H 1S 0.87159 12 6 C 1S 1.14147 13 1PX 0.80641 14 1PY 0.81718 15 1PZ 0.98720 16 7 H 1S 0.84790 17 8 C 1S 1.11704 18 1PX 0.81976 19 1PY 0.91282 20 1PZ 0.90743 21 9 H 1S 0.87366 22 10 C 1S 1.12769 23 1PX 1.13067 24 1PY 1.10495 25 1PZ 1.12181 26 11 H 1S 0.83417 27 12 H 1S 0.80622 28 13 O 1S 1.85775 29 1PX 1.28956 30 1PY 1.47394 31 1PZ 1.81773 32 14 Cl 1S 1.99100 33 1PX 1.33133 34 1PY 1.96469 35 1PZ 1.85036 36 1D 0 0.00100 37 1D+1 0.00226 38 1D-1 0.00022 39 1D+2 0.00213 40 1D-2 0.00162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.434690 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.814702 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.077691 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861366 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871586 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.752253 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 0.847900 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.757044 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873661 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.485129 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834166 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.806219 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 6.438986 0.000000 14 Cl 0.000000 7.144607 Mulliken charges: 1 1 C -0.434690 2 H 0.185298 3 C -0.077691 4 H 0.138634 5 H 0.128414 6 C 0.247747 7 H 0.152100 8 C 0.242956 9 H 0.126339 10 C -0.485129 11 H 0.165834 12 H 0.193781 13 O -0.438986 14 Cl -0.144607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.249393 3 C 0.189357 6 C 0.399847 8 C 0.369296 10 C -0.125513 13 O -0.438986 14 Cl -0.144607 APT charges: 1 1 C -0.798632 2 H 0.229553 3 C 0.348935 4 H 0.139462 5 H 0.084290 6 C 0.743866 7 H 0.088951 8 C 0.266825 9 H 0.172516 10 C -0.811456 11 H 0.216771 12 H 0.207519 13 O -0.396567 14 Cl -0.492122 Sum of APT charges = -0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.569079 3 C 0.572688 6 C 0.832817 8 C 0.439341 10 C -0.387166 13 O -0.396567 14 Cl -0.492122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4459 Y= -0.8946 Z= 1.1479 Tot= 3.7406 N-N= 1.898558890392D+02 E-N=-3.316787573331D+02 KE=-2.215191908643D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.141248 -0.973627 2 O -1.042248 -0.947055 3 O -1.006846 -0.840308 4 O -0.942372 -0.733118 5 O -0.861619 -0.765092 6 O -0.796810 -0.734662 7 O -0.737152 -0.723534 8 O -0.636407 -0.563681 9 O -0.609723 -0.501230 10 O -0.591711 -0.504131 11 O -0.576704 -0.534120 12 O -0.541983 -0.430434 13 O -0.510501 -0.480182 14 O -0.485425 -0.425780 15 O -0.479067 -0.443655 16 O -0.444762 -0.367902 17 O -0.411293 -0.297059 18 O -0.400025 -0.238044 19 O -0.391312 -0.263957 20 O -0.317634 -0.308388 21 V -0.017669 -0.258853 22 V 0.019747 -0.206138 23 V 0.032254 -0.165892 24 V 0.076429 -0.188204 25 V 0.140386 -0.120277 26 V 0.152622 -0.158825 27 V 0.160238 -0.177977 28 V 0.174516 -0.243218 29 V 0.180188 -0.205380 30 V 0.183235 -0.175403 31 V 0.193597 -0.224896 32 V 0.204580 -0.237304 33 V 0.206633 -0.210802 34 V 0.224136 -0.242429 35 V 0.231892 -0.234779 36 V 3.260932 3.207265 37 V 3.264355 3.205403 38 V 3.267084 3.205285 39 V 3.290795 3.205908 40 V 3.291110 3.206257 Total kinetic energy from orbitals=-2.215191908643D+01 Exact polarizability: 87.336 4.440 70.510 1.973 6.504 32.977 Approx polarizability: 66.192 1.701 55.059 0.228 4.651 23.920 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 --- -794.5474 -0.5979 -0.3450 -0.0340 0.9979 2.9757 Low frequencies --- 4.9062 94.4820 248.3393 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.9002066 45.9782998 9.9435111 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 -- -794.5474 94.4815 248.3393 Red. masses -- 8.4575 4.9357 3.7966 Frc consts -- 3.1458 0.0260 0.1380 IR Inten -- 171.1847 6.1377 10.1648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.01 0.00 -0.03 0.17 -0.08 0.13 0.09 2 1 0.08 -0.01 -0.02 -0.05 -0.14 0.26 -0.20 0.10 0.15 3 6 0.22 0.38 -0.21 0.04 0.06 0.01 -0.06 -0.02 -0.10 4 1 -0.02 0.05 -0.04 0.01 0.03 0.02 -0.22 -0.07 -0.24 5 1 -0.06 -0.21 0.09 0.13 0.15 -0.05 0.12 -0.14 -0.14 6 6 -0.11 -0.29 0.03 -0.02 -0.01 0.11 -0.02 0.20 0.05 7 1 0.12 0.24 -0.07 -0.17 -0.05 0.10 -0.06 0.34 0.01 8 6 -0.13 0.09 0.03 -0.02 -0.01 -0.07 0.13 -0.05 0.15 9 1 0.19 0.06 -0.12 0.15 0.03 -0.23 0.21 -0.36 0.41 10 6 -0.09 -0.43 0.20 -0.20 -0.04 -0.21 -0.01 0.00 -0.05 11 1 -0.07 -0.15 0.12 -0.19 -0.02 -0.49 -0.01 -0.17 -0.12 12 1 0.05 0.27 -0.15 -0.43 -0.06 -0.12 -0.16 0.18 -0.07 13 8 0.16 0.14 -0.04 0.00 0.00 0.32 0.11 0.15 -0.03 14 17 -0.01 0.00 0.00 0.09 0.02 -0.14 -0.03 -0.15 -0.03 4 5 6 A A A Frequencies -- 282.3340 307.8990 361.6897 Red. masses -- 4.0314 2.4458 4.0431 Frc consts -- 0.1893 0.1366 0.3116 IR Inten -- 4.1408 20.6142 11.3265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.20 0.05 -0.03 0.00 0.01 0.00 0.18 2 1 0.17 0.21 -0.34 0.17 -0.06 -0.03 -0.09 -0.19 0.36 3 6 -0.06 0.08 0.15 0.05 0.13 0.11 0.09 0.10 -0.12 4 1 0.08 0.05 0.41 0.18 0.16 0.25 -0.03 0.08 -0.26 5 1 -0.33 0.21 0.22 -0.07 0.26 0.12 0.29 0.04 -0.18 6 6 -0.02 0.03 -0.13 -0.04 -0.09 -0.04 -0.08 0.00 0.05 7 1 -0.03 -0.09 -0.10 -0.01 -0.05 -0.05 -0.24 0.06 0.03 8 6 0.11 -0.01 -0.10 0.04 -0.11 0.14 0.05 -0.06 -0.06 9 1 0.21 0.11 -0.29 0.05 -0.46 0.49 -0.04 0.07 -0.11 10 6 0.08 -0.07 -0.05 -0.04 0.05 -0.14 0.25 0.06 -0.02 11 1 0.08 -0.06 -0.07 -0.04 -0.03 -0.30 0.25 0.23 0.14 12 1 0.10 -0.20 -0.01 -0.23 0.17 -0.11 0.45 -0.02 -0.06 13 8 0.13 0.05 0.21 0.03 -0.06 -0.09 0.05 -0.17 0.06 14 17 -0.11 -0.07 0.02 -0.04 0.04 0.01 -0.15 0.03 -0.04 7 8 9 A A A Frequencies -- 439.7417 457.5620 530.7195 Red. masses -- 5.8707 3.3552 3.0390 Frc consts -- 0.6689 0.4139 0.5043 IR Inten -- 20.6002 2.0555 30.2728 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.02 -0.02 0.22 -0.07 -0.08 -0.07 -0.05 2 1 0.28 0.19 0.00 0.08 0.60 -0.40 -0.28 -0.50 0.40 3 6 0.29 -0.10 0.00 -0.05 0.10 0.00 -0.06 0.19 -0.09 4 1 0.10 -0.21 -0.09 -0.06 0.10 -0.02 0.01 0.09 0.19 5 1 0.46 -0.28 -0.01 -0.12 -0.03 0.07 -0.19 0.35 -0.06 6 6 0.12 0.20 -0.13 -0.06 0.04 0.22 0.11 0.19 -0.15 7 1 -0.11 -0.07 -0.08 -0.09 -0.06 0.22 0.09 -0.03 -0.08 8 6 -0.10 -0.15 0.03 -0.08 -0.16 -0.05 -0.03 -0.10 0.02 9 1 -0.09 -0.19 0.06 -0.09 -0.24 0.06 -0.11 -0.13 0.10 10 6 -0.12 -0.20 0.06 0.06 -0.05 -0.05 0.01 -0.07 0.04 11 1 -0.11 -0.10 0.01 0.07 0.05 0.13 0.02 -0.05 0.19 12 1 -0.10 -0.15 0.02 0.28 -0.09 -0.11 0.17 0.00 -0.06 13 8 -0.16 0.03 0.04 -0.09 -0.10 -0.02 -0.08 -0.06 0.05 14 17 -0.10 0.04 -0.01 0.09 -0.01 -0.01 0.06 -0.02 0.03 10 11 12 A A A Frequencies -- 601.3268 796.9214 844.4703 Red. masses -- 2.8630 2.6665 1.4718 Frc consts -- 0.6099 0.9977 0.6184 IR Inten -- 42.6105 133.3069 8.4453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.03 -0.08 -0.05 -0.01 -0.03 0.07 2 1 -0.03 0.17 -0.10 -0.16 0.01 -0.01 0.19 0.20 -0.20 3 6 -0.01 0.06 -0.03 0.02 -0.02 -0.04 -0.02 0.02 0.04 4 1 0.00 0.07 -0.04 0.26 -0.02 0.32 -0.07 0.15 -0.26 5 1 -0.06 -0.04 0.02 -0.25 0.29 0.00 0.11 -0.19 0.04 6 6 0.08 0.10 0.04 0.22 0.00 0.23 -0.02 0.02 -0.09 7 1 -0.06 -0.03 0.06 0.14 -0.09 0.19 -0.07 0.03 -0.08 8 6 0.10 0.11 0.08 0.02 0.06 -0.04 0.01 0.08 -0.07 9 1 -0.11 0.50 -0.24 0.07 -0.20 0.21 0.00 -0.17 0.21 10 6 -0.10 -0.03 0.09 -0.04 -0.01 -0.01 -0.06 0.01 -0.03 11 1 -0.10 -0.18 -0.35 -0.03 -0.35 0.40 -0.05 -0.46 0.50 12 1 -0.52 0.07 0.18 0.15 0.20 -0.15 0.15 0.32 -0.20 13 8 0.06 -0.25 -0.05 -0.01 0.03 -0.01 0.02 -0.07 0.03 14 17 -0.02 -0.01 -0.01 -0.08 0.01 -0.05 0.01 0.00 0.01 13 14 15 A A A Frequencies -- 856.2685 929.6355 946.1432 Red. masses -- 1.4925 1.4274 1.3042 Frc consts -- 0.6447 0.7268 0.6879 IR Inten -- 115.9929 24.5577 97.9317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 0.05 -0.01 0.04 -0.03 -0.04 -0.07 0.09 2 1 0.09 0.25 -0.28 -0.08 -0.09 0.10 0.14 0.45 -0.40 3 6 -0.02 0.06 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.07 4 1 0.22 0.49 -0.40 -0.11 -0.10 0.01 -0.06 -0.34 0.40 5 1 -0.16 -0.36 0.18 0.00 -0.13 0.04 0.02 0.34 -0.15 6 6 0.10 0.04 0.00 0.02 0.00 0.00 0.02 0.03 -0.04 7 1 0.07 0.04 0.00 0.07 0.11 -0.02 -0.06 0.14 -0.06 8 6 0.00 -0.05 0.00 -0.01 0.12 -0.10 -0.02 0.00 0.03 9 1 0.03 -0.04 -0.03 0.03 -0.48 0.54 0.00 0.04 -0.02 10 6 0.01 -0.01 0.01 -0.04 -0.02 0.05 -0.03 0.00 -0.01 11 1 0.02 0.25 -0.19 -0.03 0.45 -0.17 -0.02 0.34 0.03 12 1 -0.01 -0.24 0.10 0.07 -0.33 0.12 0.16 -0.03 -0.05 13 8 -0.01 0.04 0.00 0.04 -0.06 0.02 0.02 -0.02 0.00 14 17 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 975.6247 988.5836 1015.4968 Red. masses -- 1.4857 1.4132 1.2763 Frc consts -- 0.8332 0.8137 0.7755 IR Inten -- 27.7536 33.4896 69.3624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.01 0.01 0.04 -0.03 0.00 0.00 2 1 -0.12 -0.15 0.18 -0.11 0.08 0.04 -0.01 0.01 -0.01 3 6 0.02 -0.05 0.03 0.06 -0.09 -0.08 0.00 0.00 0.05 4 1 0.16 0.10 -0.01 0.55 0.20 0.19 -0.25 -0.24 0.11 5 1 -0.23 -0.23 0.18 -0.54 0.01 0.17 -0.06 -0.29 0.14 6 6 0.02 0.01 0.00 -0.09 0.03 -0.02 0.08 -0.01 -0.01 7 1 0.09 0.36 -0.05 -0.25 0.25 -0.06 0.24 0.30 -0.04 8 6 -0.04 -0.04 0.07 0.00 0.02 -0.05 -0.07 -0.02 -0.03 9 1 0.08 0.18 -0.25 -0.07 -0.08 0.12 -0.15 0.02 0.01 10 6 -0.11 0.02 -0.07 0.04 -0.01 0.03 0.09 0.00 0.00 11 1 -0.10 0.41 0.36 0.04 -0.13 -0.14 0.07 0.07 -0.32 12 1 0.34 0.05 -0.21 -0.15 0.16 0.02 -0.13 0.64 -0.17 13 8 0.08 -0.04 -0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.03 14 17 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 1089.7444 1145.6205 1164.5151 Red. masses -- 1.0848 1.2464 1.1540 Frc consts -- 0.7590 0.9638 0.9220 IR Inten -- 6.5138 34.3204 33.7984 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.03 0.06 2 1 0.04 0.02 -0.07 0.00 0.00 -0.02 0.06 0.06 0.00 3 6 -0.01 0.00 0.00 -0.03 -0.06 0.05 0.02 -0.02 -0.03 4 1 0.05 0.10 -0.09 0.24 0.34 -0.24 0.13 0.03 0.06 5 1 0.20 0.25 -0.15 0.31 0.47 -0.23 -0.10 0.01 0.02 6 6 0.00 -0.04 0.01 -0.02 0.02 0.01 -0.07 0.03 -0.02 7 1 0.26 0.75 -0.10 0.05 -0.07 0.03 0.92 -0.29 0.12 8 6 -0.03 -0.03 0.00 -0.01 -0.02 -0.04 -0.01 0.00 0.00 9 1 -0.08 0.00 0.02 0.07 -0.07 -0.03 -0.05 0.01 0.02 10 6 0.01 0.03 0.01 -0.02 -0.06 0.07 0.00 0.01 -0.01 11 1 0.00 -0.28 0.06 -0.02 0.34 -0.09 0.00 -0.05 0.03 12 1 -0.12 -0.26 0.16 -0.01 0.47 -0.12 -0.02 -0.06 0.03 13 8 0.00 -0.02 0.03 0.03 0.00 0.00 0.01 -0.01 0.01 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 -- 1249.2289 1262.4360 1277.4740 Red. masses -- 1.2893 1.4150 1.2921 Frc consts -- 1.1854 1.3287 1.2424 IR Inten -- 22.9859 4.5183 11.8954 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.00 -0.05 -0.04 -0.02 -0.04 -0.04 2 1 -0.11 0.09 0.03 0.48 -0.28 -0.09 0.53 -0.32 -0.09 3 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.03 4 1 -0.09 -0.06 0.00 0.05 -0.05 0.12 0.07 -0.05 0.15 5 1 -0.12 0.03 0.03 0.07 -0.17 0.00 0.09 -0.17 -0.01 6 6 0.04 -0.02 -0.03 -0.07 0.06 0.05 -0.04 0.07 0.06 7 1 -0.02 -0.08 -0.02 0.10 0.22 0.04 -0.08 -0.01 0.06 8 6 -0.07 -0.06 -0.04 0.07 0.05 0.03 -0.01 -0.05 -0.05 9 1 0.62 -0.30 -0.27 0.63 -0.16 -0.20 -0.36 0.06 0.11 10 6 0.01 0.08 0.05 0.00 -0.01 0.02 0.00 0.01 0.00 11 1 -0.01 0.05 0.29 0.01 0.00 -0.15 -0.02 0.20 0.36 12 1 -0.48 0.07 0.23 0.20 0.07 -0.08 -0.42 0.05 0.13 13 8 0.03 -0.02 -0.01 -0.10 -0.02 0.00 0.06 0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1289.2719 1334.6885 1374.6021 Red. masses -- 1.2555 1.7863 2.4460 Frc consts -- 1.2296 1.8748 2.7231 IR Inten -- 5.8556 9.4037 63.7808 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.07 0.05 -0.05 -0.02 0.03 -0.15 -0.09 2 1 0.54 -0.21 0.01 -0.29 0.17 0.00 -0.19 0.03 -0.07 3 6 -0.05 -0.03 -0.04 0.04 0.02 0.02 0.16 0.01 0.06 4 1 -0.29 -0.01 -0.35 -0.28 -0.08 -0.24 -0.47 -0.21 -0.42 5 1 -0.53 0.36 0.05 -0.22 0.13 0.08 -0.34 0.28 0.15 6 6 0.06 -0.05 -0.01 -0.06 -0.01 0.00 -0.12 0.13 0.07 7 1 -0.02 0.01 -0.02 0.13 0.17 -0.01 0.03 -0.02 0.09 8 6 0.00 0.00 0.00 0.16 0.04 0.01 -0.06 -0.05 -0.04 9 1 -0.06 0.02 0.02 -0.03 0.07 0.07 -0.03 -0.04 -0.04 10 6 -0.01 -0.02 0.01 0.03 -0.09 -0.06 -0.05 0.08 0.06 11 1 -0.01 0.02 -0.07 0.03 0.42 0.46 -0.05 -0.21 -0.22 12 1 0.06 0.00 -0.02 -0.39 0.09 0.04 0.23 0.01 -0.03 13 8 0.00 0.00 0.00 -0.11 0.01 0.01 0.08 0.01 -0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1439.8639 1595.2678 2673.7227 Red. masses -- 4.8704 9.9050 1.0686 Frc consts -- 5.9492 14.8516 4.5010 IR Inten -- 44.7397 208.5115 59.0475 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.03 0.05 0.51 -0.19 0.00 0.00 0.00 0.00 2 1 -0.20 0.18 0.09 -0.12 0.11 0.08 -0.04 -0.05 -0.07 3 6 -0.20 0.11 -0.10 -0.37 0.05 -0.07 0.00 0.00 0.00 4 1 -0.07 -0.08 0.31 -0.10 0.12 0.04 -0.01 0.01 0.01 5 1 0.00 -0.36 -0.02 -0.02 -0.18 -0.14 0.00 0.00 0.00 6 6 -0.06 -0.08 0.00 -0.12 0.15 0.06 0.01 -0.02 -0.07 7 1 0.15 0.18 -0.03 0.05 0.02 0.08 -0.08 0.16 0.98 8 6 0.21 -0.19 -0.17 -0.36 0.21 0.17 0.00 0.00 0.00 9 1 -0.24 -0.01 -0.04 0.16 0.01 0.04 -0.02 -0.03 -0.03 10 6 -0.19 0.11 0.21 0.18 -0.21 -0.15 0.00 0.00 0.00 11 1 -0.15 0.07 -0.20 0.11 0.02 -0.03 -0.01 0.00 0.00 12 1 0.27 0.27 -0.06 -0.16 -0.08 -0.04 0.01 0.01 0.02 13 8 0.00 0.04 0.00 0.14 -0.01 -0.01 0.00 0.00 0.00 14 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2692.4639 2696.9943 2715.5752 Red. masses -- 1.0716 1.0901 1.0922 Frc consts -- 4.5771 4.6719 4.7456 IR Inten -- 35.4118 13.3166 130.8981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.07 -0.11 -0.14 -0.01 -0.02 -0.02 3 6 0.00 -0.01 -0.01 0.01 -0.05 -0.07 0.00 0.00 -0.01 4 1 -0.08 0.09 0.05 -0.37 0.44 0.24 -0.05 0.06 0.03 5 1 0.06 0.03 0.13 0.28 0.16 0.64 0.02 0.01 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.05 0.00 -0.01 -0.03 0.00 0.00 0.01 8 6 -0.02 -0.04 -0.04 0.01 0.01 0.01 -0.02 -0.03 -0.03 9 1 0.36 0.54 0.49 -0.10 -0.14 -0.13 0.24 0.36 0.33 10 6 0.03 0.01 0.03 0.00 0.00 0.00 -0.06 -0.02 -0.05 11 1 -0.29 0.00 0.01 0.03 0.00 0.00 0.51 -0.01 -0.02 12 1 -0.13 -0.15 -0.41 0.00 0.00 0.01 0.19 0.21 0.59 13 8 -0.01 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 -- 2752.9783 2761.1436 2772.6491 Red. masses -- 1.0525 1.0712 1.0516 Frc consts -- 4.6996 4.8118 4.7631 IR Inten -- 65.9113 157.8768 162.1098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.03 -0.04 -0.05 0.00 0.01 0.01 2 1 0.15 0.22 0.30 0.32 0.48 0.65 -0.05 -0.08 -0.11 3 6 0.05 -0.03 0.01 -0.03 0.00 -0.02 -0.01 0.00 0.00 4 1 -0.40 0.50 0.31 0.12 -0.16 -0.10 0.07 -0.09 -0.05 5 1 -0.18 -0.14 -0.49 0.15 0.10 0.36 0.01 0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.02 -0.01 0.01 0.08 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 10 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.04 0.02 0.04 11 1 0.14 0.00 0.01 0.09 0.00 0.00 0.78 0.00 0.02 12 1 -0.04 -0.03 -0.09 -0.01 -0.01 -0.02 -0.21 -0.19 -0.52 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 -- 408.539711162.700721425.02601 X 0.99993 -0.00802 -0.00911 Y 0.00825 0.99963 0.02598 Z 0.00889 -0.02605 0.99962 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21201 0.07449 0.06078 Rotational constants (GHZ): 4.41754 1.55220 1.26646 1 imaginary frequencies ignored. Zero-point vibrational energy 262972.0 (Joules/Mol) 62.85181 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.94 357.30 406.22 443.00 520.39 (Kelvin) 632.69 658.33 763.59 865.17 1146.59 1215.00 1231.98 1337.54 1361.29 1403.70 1422.35 1461.07 1567.90 1648.29 1675.48 1797.36 1816.36 1838.00 1854.97 1920.32 1977.74 2071.64 2295.23 3846.89 3873.85 3880.37 3907.10 3960.92 3972.66 3989.22 Zero-point correction= 0.100161 (Hartree/Particle) Thermal correction to Energy= 0.106882 Thermal correction to Enthalpy= 0.107826 Thermal correction to Gibbs Free Energy= 0.069054 Sum of electronic and zero-point Energies= 0.115870 Sum of electronic and thermal Energies= 0.122591 Sum of electronic and thermal Enthalpies= 0.123535 Sum of electronic and thermal Free Energies= 0.084763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.069 25.204 81.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.006 Vibrational 65.292 19.242 13.384 Vibration 1 0.603 1.953 3.565 Vibration 2 0.662 1.766 1.742 Vibration 3 0.681 1.706 1.519 Vibration 4 0.698 1.659 1.374 Vibration 5 0.736 1.551 1.115 Vibration 6 0.800 1.384 0.827 Vibration 7 0.816 1.344 0.773 Vibration 8 0.886 1.182 0.586 Vibration 9 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.172669D-31 -31.762786 -73.136518 Total V=0 0.203167D+15 14.307852 32.945047 Vib (Bot) 0.116339D-44 -44.934276 -103.464993 Vib (Bot) 1 0.217440D+01 0.337340 0.776754 Vib (Bot) 2 0.786524D+00 -0.104288 -0.240132 Vib (Bot) 3 0.680132D+00 -0.167407 -0.385469 Vib (Bot) 4 0.614886D+00 -0.211205 -0.486318 Vib (Bot) 5 0.506191D+00 -0.295685 -0.680841 Vib (Bot) 6 0.393201D+00 -0.405386 -0.933436 Vib (Bot) 7 0.372475D+00 -0.428902 -0.987584 Vib (Bot) 8 0.301142D+00 -0.521229 -1.200174 Vib (Bot) 9 0.247978D+00 -0.605586 -1.394414 Vib (V=0) 0.136887D+02 1.136363 2.616572 Vib (V=0) 1 0.273115D+01 0.436345 1.004722 Vib (V=0) 2 0.143200D+01 0.155942 0.359071 Vib (V=0) 3 0.134414D+01 0.128446 0.295757 Vib (V=0) 4 0.129252D+01 0.111437 0.256592 Vib (V=0) 5 0.121150D+01 0.083323 0.191858 Vib (V=0) 6 0.113609D+01 0.055412 0.127590 Vib (V=0) 7 0.112349D+01 0.050569 0.116439 Vib (V=0) 8 0.108368D+01 0.034902 0.080366 Vib (V=0) 9 0.105812D+01 0.024533 0.056490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.503942D+08 7.702381 17.735387 Rotational 0.294516D+06 5.469109 12.593089 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073516 -0.000084612 -0.000020908 2 1 -0.000006245 0.000003624 0.000026213 3 6 -0.000043014 0.000034016 0.000163039 4 1 0.000001419 -0.000012416 -0.000022656 5 1 -0.000001910 0.000004905 -0.000012420 6 6 -0.000049250 0.000001143 -0.000094722 7 1 0.000032624 0.000013167 0.000016252 8 6 -0.000078355 -0.000039571 -0.000001587 9 1 -0.000000385 0.000020212 -0.000014708 10 6 0.000036640 0.000056030 -0.000128328 11 1 0.000017647 -0.000014089 0.000012897 12 1 -0.000003524 -0.000001549 0.000026979 13 8 0.000034141 -0.000009413 0.000031761 14 17 -0.000013305 0.000028553 0.000018187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163039 RMS 0.000046642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067174 RMS 0.000018243 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05866 0.00361 0.00625 0.00817 0.01029 Eigenvalues --- 0.01327 0.01627 0.01723 0.02500 0.02727 Eigenvalues --- 0.02820 0.03101 0.03321 0.03487 0.03936 Eigenvalues --- 0.04825 0.04976 0.06327 0.07812 0.08330 Eigenvalues --- 0.11809 0.16896 0.20906 0.23858 0.23972 Eigenvalues --- 0.25363 0.26257 0.26501 0.26666 0.27182 Eigenvalues --- 0.30789 0.31992 0.46075 0.55450 0.63074 Eigenvalues --- 0.75580 Eigenvectors required to have negative eigenvalues: R8 R9 R15 D16 D39 1 -0.50112 -0.27304 -0.20815 0.19426 0.18418 R3 R14 R2 R10 D1 1 -0.17762 0.16017 0.15875 -0.15700 -0.14928 Angle between quadratic step and forces= 84.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039931 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 0.00000 0.00000 0.00008 0.00008 2.05745 R2 2.63500 0.00002 0.00000 -0.00025 -0.00025 2.63475 R3 2.69571 -0.00007 0.00000 0.00018 0.00018 2.69589 R4 5.18527 0.00000 0.00000 -0.00061 -0.00061 5.18466 R5 4.82037 0.00001 0.00000 0.00048 0.00048 4.82085 R6 2.06201 0.00000 0.00000 -0.00003 -0.00003 2.06198 R7 2.05970 0.00000 0.00000 -0.00003 -0.00003 2.05967 R8 3.62843 -0.00005 0.00000 0.00083 0.00083 3.62926 R9 4.68639 -0.00002 0.00000 0.00104 0.00104 4.68743 R10 4.95577 -0.00001 0.00000 0.00185 0.00185 4.95763 R11 2.08701 0.00002 0.00000 0.00013 0.00013 2.08713 R12 3.34670 -0.00002 0.00000 0.00009 0.00009 3.34679 R13 2.06420 -0.00001 0.00000 0.00003 0.00003 2.06424 R14 2.63544 0.00000 0.00000 -0.00030 -0.00030 2.63515 R15 2.48493 -0.00001 0.00000 0.00029 0.00029 2.48522 R16 2.05117 0.00001 0.00000 0.00001 0.00001 2.05118 R17 2.06058 0.00000 0.00000 -0.00007 -0.00007 2.06051 A1 2.08565 -0.00001 0.00000 -0.00031 -0.00031 2.08534 A2 2.07048 -0.00002 0.00000 -0.00030 -0.00030 2.07017 A3 2.29862 -0.00001 0.00000 -0.00053 -0.00053 2.29809 A4 1.98142 0.00000 0.00000 -0.00045 -0.00045 1.98097 A5 2.08590 0.00002 0.00000 0.00044 0.00044 2.08634 A6 1.14856 -0.00001 0.00000 0.00022 0.00022 1.14878 A7 1.12050 0.00003 0.00000 0.00007 0.00007 1.12056 A8 1.63970 0.00003 0.00000 0.00002 0.00002 1.63972 A9 2.07568 0.00000 0.00000 -0.00009 -0.00009 2.07559 A10 2.11544 -0.00001 0.00000 0.00020 0.00020 2.11564 A11 2.16044 0.00002 0.00000 -0.00009 -0.00009 2.16035 A12 1.95091 0.00000 0.00000 0.00003 0.00003 1.95094 A13 1.76368 0.00000 0.00000 0.00011 0.00011 1.76379 A14 1.71319 0.00000 0.00000 -0.00032 -0.00032 1.71287 A15 1.51714 0.00000 0.00000 -0.00059 -0.00059 1.51654 A16 2.11844 0.00001 0.00000 -0.00015 -0.00015 2.11829 A17 1.99422 -0.00004 0.00000 -0.00033 -0.00033 1.99390 A18 1.92298 0.00003 0.00000 0.00027 0.00027 1.92325 A19 2.49620 -0.00001 0.00000 -0.00040 -0.00040 2.49580 A20 1.11912 0.00004 0.00000 0.00007 0.00007 1.11919 A21 2.15196 -0.00002 0.00000 -0.00031 -0.00031 2.15165 A22 1.97437 -0.00003 0.00000 -0.00037 -0.00037 1.97400 A23 2.14996 0.00005 0.00000 0.00063 0.00063 2.15060 A24 2.44719 0.00001 0.00000 0.00015 0.00015 2.44734 A25 1.35786 0.00001 0.00000 0.00025 0.00025 1.35811 A26 1.70298 0.00001 0.00000 -0.00024 -0.00024 1.70274 A27 1.65388 0.00001 0.00000 -0.00018 -0.00018 1.65370 A28 2.08081 0.00000 0.00000 -0.00030 -0.00030 2.08051 A29 2.10371 -0.00001 0.00000 0.00034 0.00034 2.10404 A30 1.94224 0.00000 0.00000 0.00013 0.00013 1.94237 A31 1.14046 -0.00002 0.00000 -0.00038 -0.00038 1.14008 D1 -0.21142 -0.00003 0.00000 -0.00040 -0.00040 -0.21182 D2 -2.76206 0.00000 0.00000 -0.00066 -0.00066 -2.76272 D3 1.61420 0.00000 0.00000 0.00012 0.00012 1.61432 D4 -3.04471 -0.00002 0.00000 0.00028 0.00028 -3.04443 D5 0.68783 0.00001 0.00000 0.00002 0.00002 0.68785 D6 -1.21909 0.00000 0.00000 0.00081 0.00081 -1.21829 D7 -2.40556 -0.00001 0.00000 0.00009 0.00009 -2.40547 D8 1.32698 0.00002 0.00000 -0.00017 -0.00017 1.32681 D9 -0.57994 0.00001 0.00000 0.00061 0.00061 -0.57933 D10 2.41827 0.00001 0.00000 -0.00021 -0.00021 2.41806 D11 0.04650 -0.00002 0.00000 -0.00005 -0.00005 0.04645 D12 -1.02895 0.00000 0.00000 -0.00089 -0.00089 -1.02984 D13 2.88247 -0.00002 0.00000 -0.00073 -0.00073 2.88173 D14 -1.67793 0.00001 0.00000 -0.00074 -0.00074 -1.67867 D15 2.23349 -0.00001 0.00000 -0.00058 -0.00058 2.23291 D16 -1.77795 0.00002 0.00000 -0.00087 -0.00087 -1.77882 D17 2.13346 -0.00001 0.00000 -0.00071 -0.00071 2.13275 D18 -3.10284 0.00002 0.00000 0.00010 0.00010 -3.10274 D19 1.52811 0.00001 0.00000 0.00050 0.00050 1.52861 D20 -1.20345 0.00000 0.00000 -0.00005 -0.00005 -1.20349 D21 -2.85568 0.00000 0.00000 0.00035 0.00035 -2.85533 D22 1.32360 0.00001 0.00000 0.00034 0.00034 1.32393 D23 -0.32864 0.00001 0.00000 0.00073 0.00073 -0.32790 D24 -1.71619 -0.00001 0.00000 -0.00121 -0.00121 -1.71740 D25 0.18104 0.00000 0.00000 -0.00069 -0.00069 0.18035 D26 2.40918 -0.00001 0.00000 -0.00070 -0.00070 2.40848 D27 -1.97677 0.00001 0.00000 -0.00018 -0.00018 -1.97695 D28 -3.04766 -0.00002 0.00000 -0.00054 -0.00054 -3.04820 D29 1.11159 -0.00001 0.00000 -0.00080 -0.00080 1.11079 D30 -1.05452 -0.00001 0.00000 -0.00057 -0.00057 -1.05509 D31 3.10473 0.00000 0.00000 -0.00084 -0.00084 3.10389 D32 1.92796 0.00000 0.00000 -0.00010 -0.00010 1.92786 D33 -0.08819 -0.00002 0.00000 -0.00004 -0.00004 -0.08823 D34 -2.60790 0.00001 0.00000 -0.00037 -0.00037 -2.60827 D35 -1.07904 0.00000 0.00000 0.00045 0.00045 -1.07859 D36 -3.09518 -0.00002 0.00000 0.00051 0.00051 -3.09468 D37 0.66829 0.00001 0.00000 0.00017 0.00017 0.66846 D38 0.24600 0.00002 0.00000 0.00090 0.00090 0.24691 D39 2.27188 0.00003 0.00000 -0.00014 -0.00014 2.27174 D40 -1.43838 -0.00001 0.00000 0.00026 0.00026 -1.43812 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-3.911753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4265 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.7439 -DE/DX = 0.0 ! ! R5 R(1,10) 2.5508 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R8 R(3,10) 1.9201 -DE/DX = -0.0001 ! ! R9 R(3,11) 2.4799 -DE/DX = 0.0 ! ! R10 R(4,11) 2.6225 -DE/DX = 0.0 ! ! R11 R(6,7) 1.1044 -DE/DX = 0.0 ! ! R12 R(6,14) 1.771 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0923 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3946 -DE/DX = 0.0 ! ! R15 R(8,13) 1.315 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0854 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.4989 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.6297 -DE/DX = 0.0 ! ! A3 A(2,1,8) 131.7011 -DE/DX = 0.0 ! ! A4 A(2,1,10) 113.5272 -DE/DX = 0.0 ! ! A5 A(3,1,6) 119.5131 -DE/DX = 0.0 ! ! A6 A(3,1,8) 65.8074 -DE/DX = 0.0 ! ! A7 A(6,1,8) 64.1997 -DE/DX = 0.0 ! ! A8 A(6,1,10) 93.948 -DE/DX = 0.0 ! ! A9 A(1,3,4) 118.928 -DE/DX = 0.0 ! ! A10 A(1,3,5) 121.2056 -DE/DX = 0.0 ! ! A11 A(1,3,11) 123.7843 -DE/DX = 0.0 ! ! A12 A(4,3,5) 111.7789 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.0513 -DE/DX = 0.0 ! ! A14 A(5,3,10) 98.1588 -DE/DX = 0.0 ! ! A15 A(5,3,11) 86.9256 -DE/DX = 0.0 ! ! A16 A(1,6,7) 121.3776 -DE/DX = 0.0 ! ! A17 A(1,6,14) 114.2607 -DE/DX = 0.0 ! ! A18 A(7,6,14) 110.1786 -DE/DX = 0.0 ! ! A19 A(1,8,9) 143.0218 -DE/DX = 0.0 ! ! A20 A(1,8,13) 64.121 -DE/DX = 0.0 ! ! A21 A(9,8,10) 123.2985 -DE/DX = 0.0 ! ! A22 A(9,8,13) 113.123 -DE/DX = 0.0 ! ! A23 A(10,8,13) 123.1838 -DE/DX = 0.0 ! ! A24 A(1,10,11) 140.2137 -DE/DX = 0.0 ! ! A25 A(1,10,12) 77.7995 -DE/DX = 0.0 ! ! A26 A(3,10,8) 97.5737 -DE/DX = 0.0 ! ! A27 A(3,10,12) 94.7601 -DE/DX = 0.0 ! ! A28 A(8,10,11) 119.2215 -DE/DX = 0.0 ! ! A29 A(8,10,12) 120.5334 -DE/DX = 0.0 ! ! A30 A(11,10,12) 111.2824 -DE/DX = 0.0 ! ! A31 A(4,11,10) 65.3437 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -12.1136 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -158.2545 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 92.4868 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -174.4493 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 39.4098 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -69.8488 -DE/DX = 0.0 ! ! D7 D(8,1,3,4) -137.8285 -DE/DX = 0.0 ! ! D8 D(8,1,3,5) 76.0306 -DE/DX = 0.0 ! ! D9 D(8,1,3,11) -33.228 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 138.5568 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 2.6643 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -58.9544 -DE/DX = 0.0 ! ! D13 D(3,1,6,14) 165.1531 -DE/DX = 0.0 ! ! D14 D(8,1,6,7) -96.1381 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) 127.9694 -DE/DX = 0.0 ! ! D16 D(10,1,6,7) -101.8693 -DE/DX = 0.0 ! ! D17 D(10,1,6,14) 122.2382 -DE/DX = 0.0 ! ! D18 D(2,1,8,9) -177.7797 -DE/DX = 0.0 ! ! D19 D(2,1,8,13) 87.5544 -DE/DX = 0.0 ! ! D20 D(3,1,8,9) -68.9524 -DE/DX = 0.0 ! ! D21 D(3,1,8,13) -163.6184 -DE/DX = 0.0 ! ! D22 D(6,1,8,9) 75.8365 -DE/DX = 0.0 ! ! D23 D(6,1,8,13) -18.8295 -DE/DX = 0.0 ! ! D24 D(2,1,10,11) -98.3306 -DE/DX = 0.0 ! ! D25 D(2,1,10,12) 10.3727 -DE/DX = 0.0 ! ! D26 D(6,1,10,11) 138.0358 -DE/DX = 0.0 ! ! D27 D(6,1,10,12) -113.2608 -DE/DX = 0.0 ! ! D28 D(4,3,10,8) -174.6183 -DE/DX = 0.0 ! ! D29 D(4,3,10,12) 63.6894 -DE/DX = 0.0 ! ! D30 D(5,3,10,8) -60.4195 -DE/DX = 0.0 ! ! D31 D(5,3,10,12) 177.8882 -DE/DX = 0.0 ! ! D32 D(9,8,10,3) 110.4638 -DE/DX = 0.0 ! ! D33 D(9,8,10,11) -5.053 -DE/DX = 0.0 ! ! D34 D(9,8,10,12) -149.4217 -DE/DX = 0.0 ! ! D35 D(13,8,10,3) -61.8242 -DE/DX = 0.0 ! ! D36 D(13,8,10,11) -177.341 -DE/DX = 0.0 ! ! D37 D(13,8,10,12) 38.2903 -DE/DX = 0.0 ! ! D38 D(1,10,11,4) 14.095 -DE/DX = 0.0 ! ! D39 D(8,10,11,4) 130.1693 -DE/DX = 0.0 ! ! 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0.00000212,-0.00019310,-0.00836712,-0.00869952,-0.02234159,-0.00013048 ,-0.00105812,0.00476810,-0.00257204,0.00035404,-0.00377571,0.00029289, -0.00078689,-0.00066392,-0.00020788,0.00052077,-0.00070132,-0.00006264 ,0.00014184,0.00027532,-0.00018098,0.00012159,0.00002877,-0.01354834,- 0.02129462,-0.01581407,0.02338986,0.02650645,0.03192901||-0.00007352,0 .00008461,0.00002091,0.00000624,-0.00000362,-0.00002621,0.00004301,-0. 00003402,-0.00016304,-0.00000142,0.00001242,0.00002266,0.00000191,-0.0 0000491,0.00001242,0.00004925,-0.00000114,0.00009472,-0.00003262,-0.00 001317,-0.00001625,0.00007836,0.00003957,0.00000159,0.00000038,-0.0000 2021,0.00001471,-0.00003664,-0.00005603,0.00012833,-0.00001765,0.00001 409,-0.00001290,0.00000352,0.00000155,-0.00002698,-0.00003414,0.000009 41,-0.00003176,0.00001331,-0.00002855,-0.00001819|||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:55:05 2018.