Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8612. 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 27-Nov-2017 ****************************************** %chk=H:\_Transition Structures\daprod.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------ daprod ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.16549 -2.70876 1.30516 H -1.23549 -2.70876 1.30516 C 0.93714 -1.7225 1.22659 C 0.53281 -3.9238 1.30516 H -0.16412 -4.7357 1.30535 H 1.14771 -3.98178 0.43141 C 1.41822 -4.00701 2.56242 H 1.68659 -5.02698 2.7428 H 0.87893 -3.62586 3.40432 C 2.69358 -3.17079 2.34838 H 2.64375 -2.28488 2.94637 H 3.54939 -3.74611 2.63384 C 2.40459 -2.55279 0.94142 H 1.49674 -2.80597 0.43486 H 3.22096 -3.08226 0.49634 H 0.45196 -0.87829 1.22659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4814 estimate D2E/DX2 ! ! R3 R(1,4) 1.4014 estimate D2E/DX2 ! ! R4 R(3,13) 1.71 estimate D2E/DX2 ! ! R5 R(3,16) 0.9737 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,6) 1.07 estimate D2E/DX2 ! ! R8 R(4,7) 1.54 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,9) 1.07 estimate D2E/DX2 ! ! R11 R(7,10) 1.54 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(10,13) 1.5636 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 138.0984 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,4) 101.9079 estimate D2E/DX2 ! ! A4 A(1,3,13) 108.9239 estimate D2E/DX2 ! ! A5 A(1,3,16) 101.9079 estimate D2E/DX2 ! ! A6 A(13,3,16) 148.058 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A15 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.4713 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(7,10,13) 100.755 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 99.6154 estimate D2E/DX2 ! ! A24 A(12,10,13) 126.897 estimate D2E/DX2 ! ! A25 A(3,13,10) 101.5635 estimate D2E/DX2 ! ! A26 A(3,13,14) 57.7056 estimate D2E/DX2 ! ! A27 A(3,13,15) 164.6606 estimate D2E/DX2 ! ! A28 A(10,13,14) 119.2934 estimate D2E/DX2 ! ! A29 A(10,13,15) 92.1608 estimate D2E/DX2 ! ! A30 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,13) -167.4966 estimate D2E/DX2 ! ! D2 D(2,1,3,16) 4.0351 estimate D2E/DX2 ! ! D3 D(4,1,3,13) 8.4682 estimate D2E/DX2 ! ! D4 D(4,1,3,16) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -0.0111 estimate D2E/DX2 ! ! D6 D(2,1,4,6) 119.9889 estimate D2E/DX2 ! ! D7 D(2,1,4,7) -120.0111 estimate D2E/DX2 ! ! D8 D(3,1,4,5) -176.9039 estimate D2E/DX2 ! ! D9 D(3,1,4,6) -56.9039 estimate D2E/DX2 ! ! D10 D(3,1,4,7) 63.0961 estimate D2E/DX2 ! ! D11 D(1,3,13,10) -75.1004 estimate D2E/DX2 ! ! D12 D(1,3,13,14) 42.3829 estimate D2E/DX2 ! ! D13 D(1,3,13,15) 77.9473 estimate D2E/DX2 ! ! D14 D(16,3,13,10) 120.7041 estimate D2E/DX2 ! ! D15 D(16,3,13,14) -121.8127 estimate D2E/DX2 ! ! D16 D(16,3,13,15) -86.2483 estimate D2E/DX2 ! ! D17 D(1,4,7,8) 160.9762 estimate D2E/DX2 ! ! D18 D(1,4,7,9) 40.9762 estimate D2E/DX2 ! ! D19 D(1,4,7,10) -79.0238 estimate D2E/DX2 ! ! D20 D(5,4,7,8) 40.9762 estimate D2E/DX2 ! ! D21 D(5,4,7,9) -79.0238 estimate D2E/DX2 ! ! D22 D(5,4,7,10) 160.9762 estimate D2E/DX2 ! ! D23 D(6,4,7,8) -79.0238 estimate D2E/DX2 ! ! D24 D(6,4,7,9) 160.9762 estimate D2E/DX2 ! ! D25 D(6,4,7,10) 40.9762 estimate D2E/DX2 ! ! D26 D(4,7,10,11) 107.9293 estimate D2E/DX2 ! ! D27 D(4,7,10,12) -132.0707 estimate D2E/DX2 ! ! D28 D(4,7,10,13) 3.6003 estimate D2E/DX2 ! ! D29 D(8,7,10,11) -132.0707 estimate D2E/DX2 ! ! D30 D(8,7,10,12) -12.0707 estimate D2E/DX2 ! ! D31 D(8,7,10,13) 123.6003 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -12.0707 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 107.9293 estimate D2E/DX2 ! ! D34 D(9,7,10,13) -116.3997 estimate D2E/DX2 ! ! D35 D(7,10,13,3) 58.1705 estimate D2E/DX2 ! ! D36 D(7,10,13,14) -1.1318 estimate D2E/DX2 ! ! D37 D(7,10,13,15) -114.9382 estimate D2E/DX2 ! ! D38 D(11,10,13,3) -53.9346 estimate D2E/DX2 ! ! D39 D(11,10,13,14) -113.2369 estimate D2E/DX2 ! ! D40 D(11,10,13,15) 132.9567 estimate D2E/DX2 ! ! D41 D(12,10,13,3) -177.2974 estimate D2E/DX2 ! ! D42 D(12,10,13,14) 123.4003 estimate D2E/DX2 ! ! D43 D(12,10,13,15) 9.5939 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165487 -2.708762 1.305158 2 1 0 -1.235487 -2.708762 1.305158 3 6 0 0.937139 -1.722502 1.226585 4 6 0 0.532808 -3.923795 1.305158 5 1 0 -0.164120 -4.735701 1.305353 6 1 0 1.147706 -3.981778 0.431409 7 6 0 1.418225 -4.007006 2.562422 8 1 0 1.686591 -5.026978 2.742796 9 1 0 0.878929 -3.625858 3.404316 10 6 0 2.693577 -3.170785 2.348383 11 1 0 2.643745 -2.284880 2.946370 12 1 0 3.549391 -3.746111 2.633835 13 6 0 2.404585 -2.552794 0.941422 14 1 0 1.496736 -2.805974 0.434857 15 1 0 3.220961 -3.082258 0.496341 16 1 0 0.451960 -0.878291 1.226585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.481441 2.387297 0.000000 4 C 1.401400 2.145501 2.239497 0.000000 5 H 2.026940 2.292665 3.209104 1.070000 0.000000 6 H 2.026940 2.839652 2.404365 1.070000 1.747303 7 C 2.402976 3.210660 2.689769 1.540000 2.148263 8 H 3.297139 3.997433 3.712160 2.148263 2.361401 9 H 2.517606 3.117417 2.892864 2.148263 2.593328 10 C 3.078316 4.091373 2.537918 2.514809 3.421009 11 H 3.281012 4.233403 2.487254 3.136188 4.072293 12 H 4.079436 5.073119 3.591546 3.301019 4.066241 13 C 2.600366 3.661524 1.710000 2.348510 3.390542 14 H 1.878792 2.869132 1.453924 1.713506 2.690735 15 H 3.501673 4.544625 2.756454 2.930621 3.853200 16 H 1.933401 2.490839 0.973700 3.047590 3.907093 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.593328 1.070000 0.000000 9 H 3.006177 1.070000 1.747303 0.000000 10 C 2.592723 1.540000 2.148263 2.148263 0.000000 11 H 3.382695 2.148263 2.911475 2.263297 1.070000 12 H 3.267156 2.148263 2.263298 2.781990 1.070000 13 C 1.970242 2.390665 3.143573 3.089488 1.563639 14 H 1.226519 2.444417 3.208658 3.141908 2.286285 15 H 2.260915 2.893736 3.344067 3.773186 1.927701 16 H 3.278415 3.536521 4.586373 3.531846 3.396882 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.036858 2.366188 0.000000 14 H 2.809781 3.151628 1.070000 0.000000 15 H 2.640385 2.262178 1.070000 1.747303 0.000000 16 H 3.120909 4.449586 2.588054 2.331170 3.613599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545313 0.111978 -0.195853 2 1 0 -2.516392 0.507335 -0.409390 3 6 0 -0.804126 -1.156072 -0.389137 4 6 0 -0.625539 0.876015 0.535027 5 1 0 -1.066835 1.816554 0.791043 6 1 0 -0.357686 0.352589 1.428996 7 6 0 0.634827 1.115284 -0.316928 8 1 0 1.181225 1.945317 0.079802 9 1 0 0.348433 1.326360 -1.326049 10 6 0 1.520984 -0.143867 -0.287497 11 1 0 1.475157 -0.634538 -1.237256 12 1 0 2.532385 0.136575 -0.079361 13 6 0 0.623952 -1.112460 0.550433 14 1 0 -0.316525 -0.764066 0.923292 15 1 0 1.334719 -1.144474 1.349610 16 1 0 -1.443190 -1.686928 -0.896957 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5468283 4.1618240 2.9713897 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.920218286592 0.211608228880 -0.370109357626 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 -4.755292437610 0.958724334217 -0.773634500026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.519577952545 -2.184658530353 -0.735362708726 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -1.182097755529 1.655428594027 1.011054079095 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -2.016025044331 3.432790021463 1.494855453972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.675928007440 0.666297482926 2.700410176098 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 C7 Shell 7 SP 6 bf 16 - 19 1.199649896380 2.107581359948 -0.598906619830 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 H8 Shell 8 S 6 bf 20 - 20 2.232191003299 3.676117170094 0.150804261708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.658442625630 2.506457665985 -2.505868732774 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 2.874243088181 -0.271868540205 -0.543290170143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 2.787642174872 -1.199102162884 -2.338074355731 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 4.785513905182 0.258089349116 -0.149970107397 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 C13 Shell 13 SP 6 bf 28 - 31 1.179097870134 -2.102245068301 1.040167508257 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 H14 Shell 14 S 6 bf 32 - 32 -0.598146140244 -1.443874635814 1.744769663081 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 H15 Shell 15 S 6 bf 33 - 33 2.522253893209 -2.162743064892 2.550393998545 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 H16 Shell 16 S 6 bf 34 - 34 -2.727233132740 -3.187832424183 -1.695002243639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 150.5327781688 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.308685248403 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0146 ********************************************************************** 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) Virtual (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 -- -1.18419 -0.96709 -0.91328 -0.83109 -0.76085 Alpha occ. eigenvalues -- -0.65366 -0.63109 -0.59554 -0.54712 -0.52072 Alpha occ. eigenvalues -- -0.48920 -0.46539 -0.44560 -0.42605 -0.39815 Alpha occ. eigenvalues -- -0.34713 -0.32572 Alpha virt. eigenvalues -- 0.01087 0.07190 0.14083 0.14489 0.15031 Alpha virt. eigenvalues -- 0.17398 0.18911 0.20358 0.21574 0.21834 Alpha virt. eigenvalues -- 0.22964 0.23812 0.24094 0.24518 0.24742 Alpha virt. eigenvalues -- 0.25487 0.25709 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18419 -0.96709 -0.91328 -0.83109 -0.76085 1 1 C 1S 0.34252 -0.36805 0.07494 0.26208 0.37164 2 1PX 0.15011 -0.02616 0.00913 -0.04569 -0.14777 3 1PY -0.00980 0.04639 0.23699 -0.16400 0.19446 4 1PZ 0.07288 -0.04048 0.06155 -0.15816 0.03584 5 2 H 1S 0.09322 -0.14968 0.06750 0.13852 0.29206 6 3 C 1S 0.30317 -0.26034 -0.35152 0.35353 -0.23437 7 1PX 0.02330 0.12768 -0.02929 -0.21799 -0.04648 8 1PY 0.11614 -0.06653 0.03954 0.01891 0.11055 9 1PZ 0.08352 -0.01697 -0.04098 -0.16522 -0.02833 10 4 C 1S 0.43612 -0.14287 0.40844 -0.22001 0.06330 11 1PX 0.02136 0.18753 -0.00584 -0.00668 -0.29842 12 1PY -0.11415 0.08888 0.14952 0.00970 -0.03678 13 1PZ -0.04536 -0.00754 -0.06346 -0.19622 -0.03723 14 5 H 1S 0.14523 -0.06341 0.25160 -0.11673 0.07661 15 6 H 1S 0.24794 -0.06437 0.08105 -0.23584 -0.04722 16 7 C 1S 0.29991 0.37425 0.33334 0.25101 -0.29489 17 1PX -0.06283 0.14492 -0.11650 0.08718 0.05049 18 1PY -0.08391 -0.06289 0.11896 0.02189 -0.14454 19 1PZ 0.05208 -0.02340 0.03241 -0.13680 -0.02625 20 8 H 1S 0.10610 0.18471 0.18069 0.12586 -0.19346 21 9 H 1S 0.12070 0.15813 0.16813 0.18426 -0.14372 22 10 C 1S 0.24579 0.50148 -0.18530 0.12163 0.35430 23 1PX -0.10230 -0.01651 0.00663 0.03181 0.16003 24 1PY 0.01351 0.06481 0.15481 0.13300 -0.11460 25 1PZ 0.03401 -0.01133 -0.04009 -0.13564 -0.04842 26 11 H 1S 0.10332 0.22249 -0.10760 0.09531 0.21502 27 12 H 1S 0.07892 0.23776 -0.06979 0.07786 0.23493 28 13 C 1S 0.31282 0.13012 -0.39499 -0.31284 -0.06024 29 1PX -0.08250 0.16561 0.02793 -0.00794 0.23118 30 1PY 0.10825 0.07832 -0.01972 -0.03481 0.03738 31 1PZ -0.01782 -0.04895 0.02285 -0.14542 -0.04851 32 14 H 1S 0.29224 -0.06923 -0.20106 -0.19665 -0.15314 33 15 H 1S 0.11784 0.09964 -0.17722 -0.20461 0.03557 34 16 H 1S 0.10112 -0.15083 -0.17961 0.30696 -0.13741 6 7 8 9 10 O O O O O Eigenvalues -- -0.65366 -0.63109 -0.59554 -0.54712 -0.52072 1 1 C 1S -0.26946 0.00651 0.11327 0.04668 -0.01660 2 1PX 0.14774 -0.30108 -0.08987 0.27291 0.41232 3 1PY -0.09108 0.01830 -0.17950 -0.13201 -0.04209 4 1PZ 0.08516 -0.10133 0.08259 -0.11241 0.15850 5 2 H 1S -0.25328 0.19762 0.05887 -0.16442 -0.31937 6 3 C 1S 0.19614 0.07034 -0.11171 -0.05252 0.03961 7 1PX -0.08728 -0.19632 -0.14882 -0.21296 -0.07321 8 1PY -0.17549 -0.23733 0.14758 0.21400 0.09612 9 1PZ -0.12978 -0.15868 0.14985 -0.19578 0.05818 10 4 C 1S 0.26954 0.01913 -0.10145 0.08653 0.02466 11 1PX 0.03623 0.00059 0.06071 0.26224 -0.25526 12 1PY 0.11303 0.30528 -0.28537 -0.12600 -0.03834 13 1PZ 0.28915 0.13047 0.23914 -0.22991 -0.17683 14 5 H 1S 0.22593 0.21179 -0.19701 -0.15431 0.02416 15 6 H 1S 0.21899 0.00227 0.20776 -0.04061 -0.12336 16 7 C 1S -0.18010 0.03382 0.03227 0.01276 -0.04751 17 1PX 0.01614 0.06853 0.34794 -0.20172 -0.06045 18 1PY -0.08159 0.24459 0.02288 -0.20978 0.25834 19 1PZ 0.17206 0.15422 0.17001 0.26729 -0.24139 20 8 H 1S -0.08002 0.20539 0.19127 -0.11462 0.03828 21 9 H 1S -0.20430 -0.05497 -0.15438 -0.16148 0.18617 22 10 C 1S 0.19091 -0.04968 0.02765 0.01932 -0.03961 23 1PX 0.17214 0.13438 0.21273 -0.09838 0.43708 24 1PY -0.00469 -0.03002 0.35009 -0.01328 -0.01528 25 1PZ -0.10541 0.23223 0.13602 0.30093 0.00299 26 11 H 1S 0.15043 -0.14734 -0.18690 -0.17439 -0.02608 27 12 H 1S 0.18215 0.08941 0.22414 -0.01650 0.27858 28 13 C 1S -0.26874 0.19371 -0.18509 -0.07084 0.01924 29 1PX -0.03576 0.25650 -0.13770 0.37847 0.06341 30 1PY 0.01637 -0.08542 0.08748 0.15278 -0.18918 31 1PZ -0.15582 0.22427 0.20633 0.05221 0.23388 32 14 H 1S -0.08887 -0.05432 0.13119 -0.20872 0.00914 33 15 H 1S -0.21112 0.31868 -0.06022 0.13304 0.18256 34 16 H 1S 0.24932 0.27218 -0.12111 0.03118 -0.02217 11 12 13 14 15 O O O O O Eigenvalues -- -0.48920 -0.46539 -0.44560 -0.42605 -0.39815 1 1 C 1S 0.04950 -0.08701 0.03287 -0.00877 -0.02141 2 1PX 0.08913 0.02783 0.20438 0.01039 -0.07947 3 1PY 0.06741 0.39281 0.02231 -0.31176 0.00382 4 1PZ -0.05904 0.13603 0.25313 -0.14924 -0.00624 5 2 H 1S 0.00057 0.00429 -0.17303 -0.06901 0.05465 6 3 C 1S 0.12163 0.04238 0.02444 0.04421 0.04398 7 1PX 0.27925 0.10069 -0.03080 -0.05492 0.12995 8 1PY 0.08973 -0.38746 0.01272 0.31610 -0.00823 9 1PZ 0.13930 -0.07789 -0.05519 0.11695 -0.03188 10 4 C 1S -0.03083 0.02816 -0.02656 -0.06061 -0.01980 11 1PX -0.01682 -0.18355 -0.42834 -0.14247 -0.00503 12 1PY 0.21336 -0.07902 -0.11793 0.47091 -0.11648 13 1PZ -0.30453 -0.22707 0.12281 0.12469 0.19523 14 5 H 1S 0.07852 -0.02936 0.06009 0.38754 -0.05437 15 6 H 1S -0.29204 -0.12294 -0.02472 -0.13551 0.15134 16 7 C 1S -0.03613 0.03363 0.01007 -0.02268 -0.03184 17 1PX 0.04935 0.07345 0.46387 0.09113 -0.13444 18 1PY 0.18745 -0.36027 0.10223 -0.25435 0.18606 19 1PZ 0.43254 -0.06170 -0.00387 -0.19385 -0.28449 20 8 H 1S 0.23511 -0.19198 0.25923 -0.19683 -0.04100 21 9 H 1S -0.30817 -0.01276 -0.07756 0.07318 0.27399 22 10 C 1S 0.03029 0.03659 0.00402 0.05428 0.02416 23 1PX 0.12833 -0.02616 -0.37176 -0.12107 0.11530 24 1PY -0.04839 0.39909 -0.03559 0.24689 -0.20874 25 1PZ 0.17417 0.23214 0.07394 0.14770 0.49656 26 11 H 1S -0.07987 -0.27243 -0.02665 -0.16556 -0.27072 27 12 H 1S 0.13864 0.11389 -0.27078 0.01176 0.16923 28 13 C 1S 0.07403 0.01781 0.03515 0.02130 -0.00252 29 1PX -0.19189 -0.13352 0.24831 -0.05913 0.07720 30 1PY -0.02195 0.00059 0.05815 0.11544 0.24529 31 1PZ -0.29077 0.05820 -0.17561 0.04500 -0.40725 32 14 H 1S 0.01658 0.04060 -0.15234 0.03898 -0.05496 33 15 H 1S -0.17397 -0.01225 0.02647 -0.00417 -0.19953 34 16 H 1S -0.14370 0.19899 0.03899 -0.15247 -0.01257 16 17 18 19 20 O O V V V Eigenvalues -- -0.34713 -0.32572 0.01087 0.07190 0.14083 1 1 C 1S -0.02321 -0.05836 -0.01359 -0.02098 -0.08359 2 1PX -0.19128 0.11234 -0.24511 0.06030 0.05364 3 1PY -0.19120 0.20037 -0.22901 0.09411 0.34437 4 1PZ 0.51687 -0.21886 0.57788 -0.05457 0.25629 5 2 H 1S -0.03607 -0.03912 0.02844 0.10678 0.10664 6 3 C 1S -0.08459 -0.12151 0.08815 0.40498 0.04494 7 1PX -0.39022 -0.13005 0.37818 0.38199 -0.19131 8 1PY -0.23043 0.03697 0.20975 -0.12817 0.32122 9 1PZ 0.46631 -0.27637 -0.51916 0.37813 0.01370 10 4 C 1S -0.02162 -0.07040 -0.02857 -0.00170 0.04829 11 1PX 0.01003 -0.12569 -0.00369 0.07131 0.44519 12 1PY 0.08768 0.05630 0.02624 0.01648 0.20253 13 1PZ -0.18550 -0.10606 -0.01007 0.04028 -0.10422 14 5 H 1S 0.00807 0.03199 0.00326 -0.00897 -0.04724 15 6 H 1S -0.17430 -0.03797 -0.10335 0.01208 0.02214 16 7 C 1S 0.04790 -0.08912 0.04141 -0.04175 -0.14749 17 1PX -0.17638 0.03264 -0.12474 0.01237 0.30038 18 1PY 0.01450 0.17701 0.00659 0.04579 0.11020 19 1PZ 0.05640 -0.01863 0.05898 -0.02545 -0.22108 20 8 H 1S -0.02876 0.08558 -0.01640 -0.00756 -0.08143 21 9 H 1S 0.00903 -0.01059 -0.00199 -0.00628 -0.05525 22 10 C 1S 0.07399 0.04128 -0.04531 -0.04497 -0.09950 23 1PX -0.06260 -0.02476 0.03749 0.04524 0.09330 24 1PY -0.15068 -0.14531 0.06242 0.08868 0.14210 25 1PZ 0.06568 -0.01616 -0.05367 -0.10231 -0.19938 26 11 H 1S 0.03590 0.09641 0.01689 0.03313 -0.09586 27 12 H 1S -0.03064 -0.03298 0.03213 -0.05056 0.00751 28 13 C 1S -0.05694 -0.06980 -0.01997 -0.30054 0.13817 29 1PX 0.01324 -0.21765 -0.04060 0.27862 0.12120 30 1PY 0.24333 0.66047 0.14305 0.39034 0.09660 31 1PZ -0.00303 0.27981 0.11656 0.19373 -0.24970 32 14 H 1S 0.07270 0.27587 -0.02727 -0.18585 0.06404 33 15 H 1S -0.08472 -0.10132 0.07627 0.24395 0.04015 34 16 H 1S 0.05787 0.10954 -0.02500 -0.11602 0.12538 21 22 23 24 25 V V V V V Eigenvalues -- 0.14489 0.15031 0.17398 0.18911 0.20358 1 1 C 1S 0.05492 0.14842 0.21704 0.38599 0.31035 2 1PX -0.06111 -0.00886 0.17324 0.31727 -0.01750 3 1PY -0.22223 -0.40509 -0.01534 0.03685 0.05734 4 1PZ -0.14600 -0.07820 0.10505 0.07945 0.04219 5 2 H 1S -0.09406 -0.02799 0.01012 -0.03577 -0.28534 6 3 C 1S -0.15956 -0.16736 -0.02119 -0.17561 0.00092 7 1PX -0.01495 0.16964 0.07677 0.01215 0.07257 8 1PY -0.17080 -0.36058 -0.14786 -0.22700 -0.12559 9 1PZ -0.02484 -0.10421 -0.04599 -0.02531 -0.06002 10 4 C 1S 0.04559 0.19361 0.02934 -0.07637 -0.18662 11 1PX -0.15109 0.24203 0.26625 0.19220 -0.13820 12 1PY -0.07624 -0.07327 0.18732 0.07639 0.49506 13 1PZ -0.08297 -0.36085 0.00960 0.47291 -0.06282 14 5 H 1S -0.01726 0.18730 -0.11674 -0.02896 -0.35701 15 6 H 1S 0.06860 0.04824 0.03930 -0.34179 0.40526 16 7 C 1S -0.12552 -0.07374 -0.23741 0.06994 0.13246 17 1PX -0.27303 0.43070 0.00494 0.01075 0.02710 18 1PY 0.32407 -0.09651 0.41759 -0.11443 -0.08999 19 1PZ -0.00560 -0.23623 -0.12192 0.14260 0.10978 20 8 H 1S -0.02315 0.00841 -0.13374 -0.04697 -0.09722 21 9 H 1S -0.09532 -0.04578 -0.00379 0.13938 0.02871 22 10 C 1S -0.02112 -0.09223 0.30773 -0.13715 -0.03417 23 1PX -0.09626 0.15838 -0.34455 0.11280 0.14707 24 1PY 0.53583 -0.16838 0.17724 -0.04285 -0.03400 25 1PZ -0.30482 -0.02584 0.28905 -0.13046 -0.04306 26 11 H 1S -0.06034 -0.05249 0.15213 -0.03900 -0.03020 27 12 H 1S 0.10324 -0.05657 -0.04964 0.05821 -0.09273 28 13 C 1S 0.21521 0.01924 -0.07935 0.19398 -0.05500 29 1PX 0.11232 0.02405 -0.14660 -0.17030 0.20658 30 1PY 0.21217 0.07621 -0.18988 0.18837 -0.00407 31 1PZ -0.30692 -0.01150 0.24106 -0.06647 -0.06187 32 14 H 1S -0.01545 0.02260 -0.08956 -0.20202 0.23236 33 15 H 1S 0.09056 -0.02651 -0.09157 0.06910 -0.07286 34 16 H 1S 0.00439 -0.07266 -0.05664 0.02919 -0.06883 26 27 28 29 30 V V V V V Eigenvalues -- 0.21574 0.21834 0.22964 0.23812 0.24094 1 1 C 1S -0.08992 0.02087 -0.30420 -0.02985 -0.05825 2 1PX 0.30781 0.24368 0.30713 -0.04680 -0.15096 3 1PY -0.08289 -0.03431 -0.24210 0.00885 -0.05718 4 1PZ 0.06006 0.08557 0.03439 -0.01644 -0.10430 5 2 H 1S 0.35476 0.21144 0.53799 -0.01879 -0.06317 6 3 C 1S -0.05312 -0.02176 -0.02825 0.09482 0.03940 7 1PX 0.06124 0.03492 -0.09804 -0.02262 0.09340 8 1PY -0.09328 -0.09467 -0.05450 -0.02882 0.06211 9 1PZ -0.06393 -0.03240 -0.04538 -0.02039 0.06139 10 4 C 1S -0.19452 -0.14174 0.17457 0.00965 0.46380 11 1PX 0.03477 0.03931 -0.23732 -0.01356 -0.08541 12 1PY -0.11096 0.12318 0.23204 -0.03740 0.06382 13 1PZ 0.07407 0.06132 -0.07548 -0.06818 0.16122 14 5 H 1S 0.23105 -0.00852 -0.36975 0.03216 -0.38497 15 6 H 1S -0.12145 0.07307 0.13961 0.01999 -0.33996 16 7 C 1S 0.04148 -0.00873 0.04410 0.01601 0.02774 17 1PX -0.02703 -0.25789 0.09434 0.22099 0.04913 18 1PY 0.08617 -0.18408 -0.00921 0.14657 0.03622 19 1PZ 0.18643 -0.34030 0.08259 0.27852 -0.09648 20 8 H 1S -0.15999 0.40659 -0.09182 -0.31224 -0.01498 21 9 H 1S 0.12553 -0.36659 0.06795 0.26051 -0.08090 22 10 C 1S 0.04493 -0.00341 -0.03765 -0.14042 0.10394 23 1PX 0.13641 -0.24061 0.05119 -0.40635 0.07583 24 1PY 0.14150 -0.13993 -0.03329 -0.20893 -0.00982 25 1PZ 0.01044 -0.17276 0.01263 -0.23866 -0.10618 26 11 H 1S 0.04668 -0.24888 0.02766 -0.21729 -0.15316 27 12 H 1S -0.18593 0.30856 -0.01674 0.53685 -0.08952 28 13 C 1S -0.02576 -0.03149 0.05080 -0.01743 0.21700 29 1PX 0.41176 0.10847 -0.19696 0.08582 0.22217 30 1PY -0.08926 -0.05730 0.05870 -0.03188 0.00980 31 1PZ 0.00149 0.09012 -0.07922 0.10518 0.24678 32 14 H 1S 0.44394 0.09935 -0.17548 0.03317 0.01173 33 15 H 1S -0.27866 -0.11821 0.14262 -0.10074 -0.42371 34 16 H 1S -0.00946 -0.02893 -0.08090 -0.11106 0.06671 31 32 33 34 V V V V Eigenvalues -- 0.24518 0.24742 0.25487 0.25709 1 1 C 1S 0.01866 0.01808 -0.00586 0.01300 2 1PX 0.06052 0.03838 -0.00219 -0.04072 3 1PY -0.10835 -0.00359 0.02436 -0.05442 4 1PZ -0.00287 -0.01781 0.00535 -0.06823 5 2 H 1S 0.04626 0.01107 -0.00053 -0.03183 6 3 C 1S -0.36710 -0.07493 0.07151 -0.12217 7 1PX 0.36554 0.06399 -0.05724 0.06926 8 1PY 0.22695 0.04221 -0.02490 -0.00568 9 1PZ 0.27483 0.04493 -0.00225 -0.01635 10 4 C 1S -0.07489 -0.08428 -0.01109 0.25715 11 1PX -0.03507 -0.05523 -0.01275 -0.00435 12 1PY 0.06143 -0.06761 0.00986 0.06517 13 1PZ -0.08362 0.06257 0.00117 0.13951 14 5 H 1S 0.00462 0.07989 -0.00100 -0.20658 15 6 H 1S 0.15067 0.01116 0.03363 -0.32774 16 7 C 1S -0.07624 0.54971 0.13917 -0.01498 17 1PX 0.02124 0.03904 0.03070 0.04719 18 1PY -0.03967 0.27671 -0.05423 -0.00403 19 1PZ 0.08353 -0.16163 -0.11104 -0.07447 20 8 H 1S 0.03129 -0.47333 -0.03992 0.01575 21 9 H 1S 0.12149 -0.50755 -0.17060 -0.03570 22 10 C 1S -0.07859 0.06136 -0.50589 -0.14630 23 1PX -0.06565 0.04339 -0.04168 -0.15361 24 1PY -0.00229 -0.13823 0.14219 -0.00990 25 1PZ 0.02296 -0.02396 0.27009 0.13451 26 11 H 1S 0.06398 -0.09680 0.59083 0.17128 27 12 H 1S 0.09811 -0.02664 0.26521 0.16310 28 13 C 1S 0.00637 -0.05231 0.21130 -0.40024 29 1PX 0.03153 -0.08408 0.13232 0.04628 30 1PY -0.00055 0.00239 0.07441 -0.07822 31 1PZ 0.08546 -0.00780 0.06269 -0.24884 32 14 H 1S -0.10479 -0.03465 -0.09149 0.47116 33 15 H 1S -0.07440 0.08908 -0.25263 0.37314 34 16 H 1S 0.68280 0.12894 -0.09202 0.09648 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13744 2 1PX -0.08604 1.03678 3 1PY -0.01846 -0.00188 1.03285 4 1PZ -0.02001 0.02116 -0.02487 1.04513 5 2 H 1S 0.61455 -0.69494 0.22425 -0.21335 0.83274 6 3 C 1S 0.24314 0.20787 -0.37914 -0.12003 -0.03832 7 1PX -0.20112 0.11707 0.42317 -0.27277 0.01247 8 1PY 0.44658 0.36924 -0.43315 -0.40413 -0.04100 9 1PZ 0.07117 -0.21498 -0.37573 0.65892 -0.01237 10 4 C 1S 0.23757 0.28074 0.26615 0.23785 -0.00722 11 1PX -0.30336 -0.20516 -0.30677 -0.31269 0.01159 12 1PY -0.26233 -0.23290 -0.15067 -0.26423 0.00114 13 1PZ -0.25323 -0.29090 -0.29996 -0.04511 0.01194 14 5 H 1S 0.00906 0.00759 0.01251 -0.00245 -0.00966 15 6 H 1S -0.00068 -0.02082 -0.00669 0.02725 0.04804 16 7 C 1S 0.00107 -0.00505 -0.00522 0.01799 0.02066 17 1PX 0.00137 -0.00988 -0.00876 0.04019 -0.02929 18 1PY -0.00201 -0.00147 0.01025 0.00230 -0.01216 19 1PZ 0.01574 -0.00053 0.00919 0.00244 0.02232 20 8 H 1S 0.03341 0.02831 0.02480 0.02664 -0.00480 21 9 H 1S -0.01118 -0.01267 -0.01300 -0.01458 0.00914 22 10 C 1S -0.00893 -0.02508 -0.00891 0.03991 0.00273 23 1PX 0.00795 0.02553 0.01234 -0.04312 -0.00248 24 1PY 0.00198 0.02147 0.01908 -0.04022 0.00082 25 1PZ -0.00613 -0.02236 -0.00664 0.03583 0.00581 26 11 H 1S -0.00076 0.00246 0.00260 -0.00586 -0.00239 27 12 H 1S 0.00092 0.01188 0.01234 -0.02751 0.00636 28 13 C 1S -0.03421 -0.02378 0.04352 -0.03323 0.04051 29 1PX 0.06117 0.01046 -0.09170 0.08897 -0.04465 30 1PY -0.04585 0.02672 0.06146 -0.08197 -0.03338 31 1PZ -0.02061 0.03778 0.04532 -0.10150 -0.04037 32 14 H 1S 0.01189 0.01408 0.00430 0.01746 0.02079 33 15 H 1S 0.02168 0.03523 -0.01390 -0.03684 -0.01891 34 16 H 1S -0.00103 -0.01949 0.00186 -0.00047 0.01044 6 7 8 9 10 6 3 C 1S 1.13278 7 1PX 0.00302 0.92910 8 1PY -0.06442 0.04692 1.01756 9 1PZ -0.07640 -0.05581 0.02147 0.96053 10 4 C 1S -0.00235 0.01190 0.00517 -0.02832 1.06638 11 1PX -0.01725 0.00017 0.00583 0.01003 0.01364 12 1PY 0.00706 -0.04213 -0.00447 0.05067 0.01953 13 1PZ -0.01373 0.02565 0.02226 -0.07120 0.05577 14 5 H 1S 0.04621 -0.01925 0.05814 0.02212 0.49637 15 6 H 1S -0.02607 0.04577 0.02708 -0.11857 0.49725 16 7 C 1S -0.00657 -0.01595 -0.03124 0.05324 0.19478 17 1PX 0.01999 0.05767 0.04518 -0.08878 -0.34675 18 1PY -0.01028 -0.01534 0.00428 -0.01666 -0.08817 19 1PZ -0.00683 -0.02549 -0.02851 0.04437 0.23898 20 8 H 1S 0.00728 0.01208 0.01506 -0.02249 -0.00894 21 9 H 1S 0.00040 0.00287 0.00380 -0.00402 0.00228 22 10 C 1S -0.01028 -0.00421 0.00410 0.00092 -0.00871 23 1PX 0.00013 -0.01848 -0.02152 0.02965 0.01312 24 1PY 0.01385 0.00663 -0.00358 0.00812 0.00160 25 1PZ 0.02627 0.02804 -0.00632 0.01113 -0.00933 26 11 H 1S -0.02644 -0.03139 0.00582 -0.02634 0.01251 27 12 H 1S 0.03507 0.03754 -0.01159 0.03458 0.01648 28 13 C 1S 0.22830 0.36860 -0.04495 0.17437 -0.06379 29 1PX -0.24543 -0.28171 0.05065 -0.23254 0.04871 30 1PY -0.23191 -0.32117 0.11248 -0.14574 -0.04803 31 1PZ -0.31780 -0.44658 0.01989 -0.10620 -0.01982 32 14 H 1S 0.15748 0.07281 0.00809 0.24675 0.03014 33 15 H 1S -0.06226 -0.08672 0.00847 -0.05956 0.00168 34 16 H 1S 0.63850 -0.37147 -0.52653 -0.37587 0.02487 11 12 13 14 15 11 1PX 1.03472 12 1PY -0.04662 1.12269 13 1PZ 0.01450 -0.02654 1.09336 14 5 H 1S -0.32635 0.75941 0.19596 0.86376 15 6 H 1S 0.21889 -0.38998 0.67880 0.02508 0.82425 16 7 C 1S 0.35419 0.04756 -0.22841 -0.00788 0.00832 17 1PX -0.47208 -0.10445 0.36737 -0.00562 -0.00754 18 1PY -0.12258 0.05790 0.06916 0.00821 -0.00193 19 1PZ 0.38261 0.06683 -0.18209 -0.00426 -0.00345 20 8 H 1S -0.00161 0.00171 0.00271 -0.01175 0.00377 21 9 H 1S -0.00680 -0.00595 0.00437 0.00806 0.05445 22 10 C 1S -0.00734 0.01844 -0.01198 0.03327 -0.02367 23 1PX 0.01921 -0.00600 -0.00299 -0.03680 0.02818 24 1PY -0.01647 0.01410 0.00918 0.04260 -0.01496 25 1PZ -0.00229 -0.00324 0.00071 0.00292 -0.00725 26 11 H 1S 0.02131 0.00602 -0.01886 -0.00177 0.00609 27 12 H 1S 0.02988 0.00584 -0.02030 -0.00347 0.00986 28 13 C 1S -0.01055 0.03478 -0.02485 0.02194 0.00413 29 1PX -0.01869 -0.04886 0.06644 -0.02101 -0.00995 30 1PY -0.04500 0.00295 -0.05038 0.01838 0.04846 31 1PZ -0.00676 0.03217 -0.07798 0.00435 0.03945 32 14 H 1S 0.01478 -0.07802 0.01537 0.00186 0.17287 33 15 H 1S -0.00504 0.00267 -0.01353 0.00391 0.01942 34 16 H 1S -0.02531 -0.02219 -0.02446 -0.00805 0.01379 16 17 18 19 20 16 7 C 1S 1.08488 17 1PX 0.02141 1.00121 18 1PY 0.02947 0.02451 1.06102 19 1PZ -0.02853 0.06906 0.01541 1.09734 20 8 H 1S 0.51700 0.42718 0.64736 0.32921 0.87796 21 9 H 1S 0.52005 -0.23827 0.15184 -0.79002 0.01529 22 10 C 1S 0.18134 0.22230 -0.34432 0.02115 -0.00213 23 1PX -0.25289 -0.18159 0.37531 -0.02482 0.00093 24 1PY 0.36073 0.40482 -0.50691 0.00712 -0.00592 25 1PZ -0.00912 -0.03638 0.02553 0.07182 -0.00563 26 11 H 1S -0.00246 0.00664 0.00517 0.00156 0.04296 27 12 H 1S -0.00886 0.00413 0.00986 -0.01300 -0.01483 28 13 C 1S -0.00276 0.00776 -0.00535 -0.00225 0.01511 29 1PX 0.02544 -0.00696 -0.01136 0.00437 0.00754 30 1PY -0.02574 -0.01343 0.02932 -0.00507 0.02088 31 1PZ -0.01765 0.02639 0.00343 -0.00889 -0.01589 32 14 H 1S -0.03038 -0.01509 0.03902 -0.01164 0.00959 33 15 H 1S 0.01830 0.02424 -0.02906 -0.00143 -0.00020 34 16 H 1S 0.00514 -0.01021 -0.00113 0.00466 0.00071 21 22 23 24 25 21 9 H 1S 0.86708 22 10 C 1S -0.00204 1.08232 23 1PX 0.00585 0.06154 1.03782 24 1PY 0.00076 -0.00492 0.00875 0.98858 25 1PZ 0.00505 -0.01495 0.04506 0.04996 1.12079 26 11 H 1S -0.02216 0.50366 -0.02888 -0.35900 -0.76657 27 12 H 1S 0.03579 0.55565 0.75670 0.17073 0.24725 28 13 C 1S 0.01222 0.16960 -0.20440 -0.25022 0.23227 29 1PX 0.02443 0.20182 -0.12138 -0.25852 0.26140 30 1PY 0.02283 0.31166 -0.27424 -0.25512 0.37404 31 1PZ -0.02382 -0.22985 0.20399 0.29555 -0.23265 32 14 H 1S 0.00862 0.00018 0.00850 0.00243 -0.03096 33 15 H 1S 0.00366 0.03183 -0.00371 -0.02838 0.05972 34 16 H 1S 0.00317 0.01333 -0.01552 -0.01226 0.00891 26 27 28 29 30 26 11 H 1S 0.86004 27 12 H 1S 0.01504 0.86898 28 13 C 1S 0.03032 -0.03053 1.07460 29 1PX 0.00529 -0.01665 0.07517 0.99025 30 1PY -0.00125 -0.02150 -0.09761 -0.17231 1.33598 31 1PZ -0.01603 0.00239 0.06268 -0.07481 0.08538 32 14 H 1S 0.04068 0.02340 0.42156 -0.58865 0.38811 33 15 H 1S 0.00913 0.00484 0.61108 0.43711 -0.29851 34 16 H 1S 0.01723 -0.00988 -0.03836 0.02217 0.07468 31 32 33 34 31 1PZ 1.13254 32 14 H 1S 0.34998 0.75102 33 15 H 1S 0.51358 0.06938 0.77504 34 16 H 1S 0.06482 0.01235 0.02651 0.86246 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13744 2 1PX 0.00000 1.03678 3 1PY 0.00000 0.00000 1.03285 4 1PZ 0.00000 0.00000 0.00000 1.04513 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83274 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.13278 7 1PX 0.00000 0.92910 8 1PY 0.00000 0.00000 1.01756 9 1PZ 0.00000 0.00000 0.00000 0.96053 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.06638 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.03472 12 1PY 0.00000 1.12269 13 1PZ 0.00000 0.00000 1.09336 14 5 H 1S 0.00000 0.00000 0.00000 0.86376 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.82425 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 C 1S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86708 22 10 C 1S 0.00000 1.08232 23 1PX 0.00000 0.00000 1.03782 24 1PY 0.00000 0.00000 0.00000 0.98858 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.12079 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86004 27 12 H 1S 0.00000 0.86898 28 13 C 1S 0.00000 0.00000 1.07460 29 1PX 0.00000 0.00000 0.00000 0.99025 30 1PY 0.00000 0.00000 0.00000 0.00000 1.33598 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.13254 32 14 H 1S 0.00000 0.75102 33 15 H 1S 0.00000 0.00000 0.77504 34 16 H 1S 0.00000 0.00000 0.00000 0.86246 Gross orbital populations: 1 1 1 C 1S 1.13744 2 1PX 1.03678 3 1PY 1.03285 4 1PZ 1.04513 5 2 H 1S 0.83274 6 3 C 1S 1.13278 7 1PX 0.92910 8 1PY 1.01756 9 1PZ 0.96053 10 4 C 1S 1.06638 11 1PX 1.03472 12 1PY 1.12269 13 1PZ 1.09336 14 5 H 1S 0.86376 15 6 H 1S 0.82425 16 7 C 1S 1.08488 17 1PX 1.00121 18 1PY 1.06102 19 1PZ 1.09734 20 8 H 1S 0.87796 21 9 H 1S 0.86708 22 10 C 1S 1.08232 23 1PX 1.03782 24 1PY 0.98858 25 1PZ 1.12079 26 11 H 1S 0.86004 27 12 H 1S 0.86898 28 13 C 1S 1.07460 29 1PX 0.99025 30 1PY 1.33598 31 1PZ 1.13254 32 14 H 1S 0.75102 33 15 H 1S 0.77504 34 16 H 1S 0.86246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.252197 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832744 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.039969 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317153 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863765 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824254 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.244448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877957 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867081 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.229504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860041 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868985 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.533372 0.000000 0.000000 0.000000 14 H 0.000000 0.751024 0.000000 0.000000 15 H 0.000000 0.000000 0.775042 0.000000 16 H 0.000000 0.000000 0.000000 0.862463 Mulliken charges: 1 1 C -0.252197 2 H 0.167256 3 C -0.039969 4 C -0.317153 5 H 0.136235 6 H 0.175746 7 C -0.244448 8 H 0.122043 9 H 0.132919 10 C -0.229504 11 H 0.139959 12 H 0.131015 13 C -0.533372 14 H 0.248976 15 H 0.224958 16 H 0.137537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084941 3 C 0.097568 4 C -0.005172 7 C 0.010514 10 C 0.041470 13 C -0.059439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7924 Y= 1.2491 Z= 0.5413 Tot= 1.5752 N-N= 1.505327781688D+02 E-N=-2.582610680119D+02 KE=-2.118341781098D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184186 -1.203099 2 O -0.967085 -0.984401 3 O -0.913280 -0.936418 4 O -0.831093 -0.844126 5 O -0.760848 -0.774858 6 O -0.653659 -0.678695 7 O -0.631091 -0.626327 8 O -0.595543 -0.594193 9 O -0.547115 -0.529068 10 O -0.520716 -0.510366 11 O -0.489198 -0.498091 12 O -0.465392 -0.446207 13 O -0.445597 -0.435401 14 O -0.426052 -0.422310 15 O -0.398146 -0.409682 16 O -0.347127 -0.356509 17 O -0.325723 -0.341957 18 V 0.010874 -0.269305 19 V 0.071901 -0.273813 20 V 0.140829 -0.184782 21 V 0.144892 -0.191361 22 V 0.150306 -0.181223 23 V 0.173975 -0.190674 24 V 0.189107 -0.198368 25 V 0.203580 -0.225798 26 V 0.215741 -0.220437 27 V 0.218341 -0.220193 28 V 0.229641 -0.211915 29 V 0.238115 -0.207703 30 V 0.240940 -0.221210 31 V 0.245180 -0.198982 32 V 0.247422 -0.231521 33 V 0.254869 -0.233975 34 V 0.257090 -0.222659 Total kinetic energy from orbitals=-2.118341781098D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045855753 0.107174892 0.000996647 2 1 0.002408445 0.018593847 0.005248815 3 6 -0.058824950 -0.053889263 0.008858208 4 6 -0.038246171 -0.110922962 0.049003714 5 1 -0.010301585 -0.026710868 -0.001933401 6 1 0.004563095 -0.044928771 -0.034438169 7 6 0.010316828 -0.011873815 0.005578883 8 1 0.002172262 -0.018015274 0.005821695 9 1 -0.009815852 0.002227111 0.017200898 10 6 -0.045658551 0.009214876 -0.008332423 11 1 0.008568699 0.013539863 0.023280406 12 1 0.015129121 -0.000526226 -0.013207386 13 6 0.003439922 0.033648719 0.067724964 14 1 0.037373220 -0.033723912 -0.089168631 15 1 0.016228468 0.045420557 -0.033234857 16 1 0.016791296 0.070771227 -0.003399363 ------------------------------------------------------------------- Cartesian Forces: Max 0.110922962 RMS 0.038203970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114800480 RMS 0.030125185 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00355 0.00442 0.01334 0.01567 Eigenvalues --- 0.01836 0.02831 0.03408 0.04442 0.04892 Eigenvalues --- 0.05371 0.05649 0.06134 0.06540 0.07059 Eigenvalues --- 0.07655 0.08647 0.09389 0.09862 0.11639 Eigenvalues --- 0.13736 0.14918 0.15914 0.16261 0.17001 Eigenvalues --- 0.19302 0.20988 0.25369 0.26712 0.27998 Eigenvalues --- 0.33076 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42325 0.52628 RFO step: Lambda=-2.15750737D-01 EMin= 3.03318358D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.08874049 RMS(Int)= 0.00455210 Iteration 2 RMS(Cart)= 0.00484166 RMS(Int)= 0.00138454 Iteration 3 RMS(Cart)= 0.00002776 RMS(Int)= 0.00138437 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00138437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00241 0.00000 -0.00219 -0.00219 2.01982 R2 2.79952 -0.00467 0.00000 -0.00375 -0.00388 2.79564 R3 2.64826 0.11480 0.00000 0.09769 0.09867 2.74693 R4 3.23143 0.01795 0.00000 0.01403 0.01313 3.24456 R5 1.84003 0.05299 0.00000 0.03810 0.03810 1.87813 R6 2.02201 0.02698 0.00000 0.02448 0.02448 2.04648 R7 2.02201 0.03318 0.00000 0.03010 0.03010 2.05211 R8 2.91018 0.01607 0.00000 0.01657 0.01770 2.92788 R9 2.02201 0.01870 0.00000 0.01697 0.01697 2.03897 R10 2.02201 0.01927 0.00000 0.01749 0.01749 2.03950 R11 2.91018 0.05370 0.00000 0.05804 0.05822 2.96839 R12 2.02201 0.02382 0.00000 0.02161 0.02161 2.04362 R13 2.02201 0.00886 0.00000 0.00804 0.00804 2.03005 R14 2.95485 0.03025 0.00000 0.03401 0.03293 2.98778 R15 2.02201 0.01848 0.00000 0.01677 0.01677 2.03878 R16 2.02201 0.00373 0.00000 0.00339 0.00339 2.02539 A1 2.41027 -0.03871 0.00000 -0.06349 -0.06476 2.34551 A2 2.09241 -0.00286 0.00000 -0.01269 -0.01382 2.07859 A3 1.77863 0.04270 0.00000 0.07864 0.08025 1.85888 A4 1.90108 0.04328 0.00000 0.06120 0.06114 1.96222 A5 1.77863 0.02738 0.00000 0.04172 0.04209 1.82071 A6 2.58410 -0.06624 0.00000 -0.09201 -0.09344 2.49066 A7 1.91063 0.04635 0.00000 0.06295 0.06307 1.97371 A8 1.91063 0.00549 0.00000 0.00285 0.00304 1.91368 A9 1.91063 -0.05966 0.00000 -0.06203 -0.06284 1.84780 A10 1.91063 -0.02256 0.00000 -0.03245 -0.03281 1.87782 A11 1.91063 0.01830 0.00000 0.02280 0.02324 1.93387 A12 1.91063 0.01208 0.00000 0.00589 0.00639 1.91702 A13 1.91063 -0.01445 0.00000 -0.01568 -0.01652 1.89412 A14 1.91063 0.01265 0.00000 0.00647 0.00488 1.91552 A15 1.91063 0.00344 0.00000 0.01786 0.02034 1.93097 A16 1.91063 -0.00174 0.00000 -0.00293 -0.00202 1.90862 A17 1.91063 0.03148 0.00000 0.04431 0.04299 1.95362 A18 1.91063 -0.03137 0.00000 -0.05003 -0.04990 1.86073 A19 1.91063 -0.02617 0.00000 -0.04561 -0.04545 1.86518 A20 1.91063 -0.00833 0.00000 -0.00130 -0.00069 1.90994 A21 1.75851 0.06269 0.00000 0.09728 0.09833 1.85683 A22 1.91063 0.00932 0.00000 0.00503 0.00369 1.91432 A23 1.73862 -0.01438 0.00000 -0.01639 -0.01456 1.72406 A24 2.21477 -0.02553 0.00000 -0.04363 -0.04665 2.16812 A25 1.77262 -0.05622 0.00000 -0.06713 -0.06581 1.70681 A26 1.00715 0.04891 0.00000 0.07340 0.07399 1.08115 A27 2.87387 0.01555 0.00000 0.01884 0.01830 2.89217 A28 2.08206 0.00256 0.00000 0.02486 0.02707 2.10913 A29 1.60851 0.04205 0.00000 0.05042 0.04937 1.65788 A30 1.91063 -0.03925 0.00000 -0.06425 -0.06466 1.84597 D1 -2.92337 -0.01140 0.00000 -0.03330 -0.03460 -2.95796 D2 0.07043 -0.00433 0.00000 -0.00569 -0.00041 0.07002 D3 0.14780 0.01093 0.00000 0.01469 0.01286 0.16066 D4 3.14159 0.01800 0.00000 0.04230 0.04705 -3.09454 D5 -0.00019 0.00055 0.00000 0.00248 0.00317 0.00297 D6 2.09420 0.00467 0.00000 0.00302 0.00432 2.09852 D7 -2.09459 -0.01371 0.00000 -0.02600 -0.02307 -2.11766 D8 -3.08756 -0.01437 0.00000 -0.03100 -0.03228 -3.11984 D9 -0.99316 -0.01026 0.00000 -0.03046 -0.03113 -1.02429 D10 1.10123 -0.02864 0.00000 -0.05948 -0.05852 1.04272 D11 -1.31075 0.03350 0.00000 0.07393 0.07470 -1.23605 D12 0.73972 0.06581 0.00000 0.13691 0.13423 0.87395 D13 1.36044 0.03491 0.00000 0.07952 0.07801 1.43845 D14 2.10668 -0.01164 0.00000 -0.02284 -0.01885 2.08784 D15 -2.12603 0.02067 0.00000 0.04015 0.04068 -2.08535 D16 -1.50532 -0.01023 0.00000 -0.01724 -0.01554 -1.52086 D17 2.80956 0.03032 0.00000 0.05663 0.05526 2.86482 D18 0.71517 0.03356 0.00000 0.06586 0.06481 0.77998 D19 -1.37923 0.06213 0.00000 0.11224 0.11063 -1.26860 D20 0.71517 -0.00112 0.00000 0.00356 0.00357 0.71874 D21 -1.37923 0.00212 0.00000 0.01279 0.01312 -1.36610 D22 2.80957 0.03069 0.00000 0.05917 0.05893 2.86850 D23 -1.37923 0.00790 0.00000 0.02574 0.02565 -1.35358 D24 2.80956 0.01114 0.00000 0.03497 0.03520 2.84477 D25 0.71517 0.03971 0.00000 0.08135 0.08102 0.79619 D26 1.88372 0.01165 0.00000 0.01585 0.01419 1.89791 D27 -2.30507 0.00194 0.00000 -0.00671 -0.00857 -2.31364 D28 0.06284 0.00903 0.00000 0.00670 0.00596 0.06880 D29 -2.30507 0.01533 0.00000 0.03472 0.03469 -2.27038 D30 -0.21067 0.00562 0.00000 0.01216 0.01193 -0.19874 D31 2.15723 0.01271 0.00000 0.02557 0.02646 2.18370 D32 -0.21067 0.01327 0.00000 0.02764 0.02662 -0.18405 D33 1.88372 0.00355 0.00000 0.00508 0.00387 1.88759 D34 -2.03156 0.01064 0.00000 0.01848 0.01840 -2.01316 D35 1.01527 -0.01568 0.00000 -0.04006 -0.04031 0.97496 D36 -0.01975 -0.04186 0.00000 -0.08650 -0.08547 -0.10522 D37 -2.00605 -0.02268 0.00000 -0.04946 -0.04878 -2.05483 D38 -0.94134 -0.00055 0.00000 -0.01295 -0.01364 -0.95497 D39 -1.97636 -0.02673 0.00000 -0.05939 -0.05879 -2.03515 D40 2.32053 -0.00754 0.00000 -0.02236 -0.02210 2.29843 D41 -3.09442 0.01844 0.00000 0.02681 0.02502 -3.06940 D42 2.15374 -0.00774 0.00000 -0.01963 -0.02013 2.13361 D43 0.16744 0.01144 0.00000 0.01741 0.01656 0.18400 Item Value Threshold Converged? Maximum Force 0.114800 0.000450 NO RMS Force 0.030125 0.000300 NO Maximum Displacement 0.332381 0.001800 NO RMS Displacement 0.089855 0.001200 NO Predicted change in Energy=-1.039032D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148834 -2.708731 1.316063 2 1 0 -1.214478 -2.634305 1.351974 3 6 0 0.954664 -1.727412 1.227217 4 6 0 0.468512 -4.024706 1.325319 5 1 0 -0.252493 -4.831682 1.366897 6 1 0 1.058257 -4.157667 0.423229 7 6 0 1.394493 -4.049602 2.567282 8 1 0 1.655795 -5.074711 2.779571 9 1 0 0.877461 -3.629100 3.416190 10 6 0 2.665183 -3.157571 2.328402 11 1 0 2.555922 -2.281955 2.953595 12 1 0 3.544140 -3.702423 2.619250 13 6 0 2.470210 -2.472251 0.916988 14 1 0 1.636589 -2.735451 0.284713 15 1 0 3.330153 -2.930930 0.471062 16 1 0 0.501684 -0.843739 1.268394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068844 0.000000 3 C 1.479388 2.354399 0.000000 4 C 1.453613 2.183205 2.350218 0.000000 5 H 2.126087 2.398772 3.333650 1.082953 0.000000 6 H 2.086537 2.889382 2.561887 1.085930 1.750106 7 C 2.396945 3.207300 2.716945 1.549366 2.182920 8 H 3.316082 4.028906 3.755768 2.151047 2.386687 9 H 2.512150 3.102711 2.900686 2.166908 2.631084 10 C 3.024067 4.034723 2.486732 2.565826 3.498567 11 H 3.190510 4.111601 2.419075 3.169503 4.111680 12 H 4.040270 5.038980 3.541724 3.352255 4.154279 13 C 2.659808 3.713813 1.716947 2.565862 3.630764 14 H 2.062069 3.045958 1.539310 2.027176 3.022240 15 H 3.587025 4.638714 2.768243 3.180423 4.153399 16 H 1.975763 2.481597 0.993864 3.181649 4.059824 6 7 8 9 10 6 H 0.000000 7 C 2.172947 0.000000 8 H 2.598147 1.078978 0.000000 9 H 3.044649 1.079254 1.760931 0.000000 10 C 2.685533 1.570807 2.213107 2.145128 0.000000 11 H 3.487699 2.150053 2.939388 2.201370 1.081438 12 H 3.348039 2.178122 2.339813 2.784182 1.074254 13 C 2.253450 2.523623 3.302315 3.181378 1.581065 14 H 1.541542 2.644943 3.420062 3.343806 2.326555 15 H 2.582379 3.064693 3.567700 3.895757 1.985765 16 H 3.464996 3.572362 4.638615 3.537297 3.340384 11 12 13 14 15 11 H 0.000000 12 H 1.762410 0.000000 13 C 2.047272 2.358886 0.000000 14 H 2.858979 3.166047 1.078875 0.000000 15 H 2.680218 2.292532 1.071791 1.714963 0.000000 16 H 3.021301 4.387872 2.578882 2.415411 3.604489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527428 -0.096003 -0.197682 2 1 0 -2.537647 0.118548 -0.473097 3 6 0 -0.629419 -1.257402 -0.380222 4 6 0 -0.773364 0.895327 0.551746 5 1 0 -1.344012 1.790629 0.765243 6 1 0 -0.457931 0.472994 1.501157 7 6 0 0.467721 1.227297 -0.314303 8 1 0 0.906052 2.142853 0.051505 9 1 0 0.169731 1.359489 -1.343146 10 6 0 1.492221 0.036762 -0.292915 11 1 0 1.459221 -0.423220 -1.271094 12 1 0 2.478982 0.417740 -0.105349 13 6 0 0.812728 -1.121565 0.541552 14 1 0 -0.128113 -0.962064 1.044890 15 1 0 1.557489 -1.130465 1.312259 16 1 0 -1.158534 -1.892997 -0.931421 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0620065 4.1916397 2.8598167 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.4697611456 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997903 0.000051 -0.002532 -0.064670 Ang= 7.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.228324800383 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0108 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 0.082949634 0.068782919 -0.008603883 2 1 0.004041410 0.014705377 0.004127155 3 6 -0.058870580 -0.067882459 0.004560851 4 6 -0.014882246 -0.037094404 0.026684948 5 1 -0.006862145 -0.011158378 0.000688884 6 1 0.005300102 -0.014583852 -0.015633403 7 6 0.016231981 -0.001733462 -0.008525456 8 1 0.005046296 -0.009622759 0.004620193 9 1 -0.008285031 -0.000433318 0.012526885 10 6 -0.049827510 0.000557525 -0.014482741 11 1 0.008812065 0.008280760 0.019652695 12 1 0.010873607 0.000258105 -0.011973630 13 6 -0.047202254 -0.004400328 0.070123131 14 1 0.019534039 -0.049201203 -0.059616574 15 1 0.014510874 0.047940018 -0.021827922 16 1 0.018629759 0.055585459 -0.002321132 ------------------------------------------------------------------- Cartesian Forces: Max 0.082949634 RMS 0.031337101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067871754 RMS 0.017237077 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.04D-02 DEPred=-1.04D-01 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 5.0454D-01 1.2858D+00 Trust test= 7.73D-01 RLast= 4.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.605 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17516208 RMS(Int)= 0.01874644 Iteration 2 RMS(Cart)= 0.02135253 RMS(Int)= 0.00758543 Iteration 3 RMS(Cart)= 0.00055404 RMS(Int)= 0.00757239 Iteration 4 RMS(Cart)= 0.00000499 RMS(Int)= 0.00757239 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00757239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01982 -0.00287 -0.00437 0.00000 -0.00437 2.01545 R2 2.79564 -0.06787 -0.00776 0.00000 -0.00865 2.78699 R3 2.74693 0.04415 0.19734 0.00000 0.20292 2.94985 R4 3.24456 -0.01681 0.02626 0.00000 0.02033 3.26489 R5 1.87813 0.04084 0.07621 0.00000 0.07621 1.95434 R6 2.04648 0.01291 0.04895 0.00000 0.04895 2.09544 R7 2.05211 0.01765 0.06021 0.00000 0.06021 2.11232 R8 2.92788 0.00054 0.03540 0.00000 0.03961 2.96749 R9 2.03897 0.01127 0.03393 0.00000 0.03393 2.07290 R10 2.03950 0.01365 0.03498 0.00000 0.03498 2.07447 R11 2.96839 -0.00138 0.11643 0.00000 0.11754 3.08594 R12 2.04362 0.01718 0.04323 0.00000 0.04323 2.08685 R13 2.03005 0.00552 0.01608 0.00000 0.01608 2.04612 R14 2.98778 0.00125 0.06586 0.00000 0.06240 3.05018 R15 2.03878 0.03185 0.03354 0.00000 0.03354 2.07232 R16 2.02539 0.00021 0.00677 0.00000 0.00677 2.03216 A1 2.34551 -0.02605 -0.12953 0.00000 -0.13505 2.21046 A2 2.07859 0.00391 -0.02765 0.00000 -0.03494 2.04365 A3 1.85888 0.02222 0.16050 0.00000 0.16831 2.02719 A4 1.96222 0.01557 0.12229 0.00000 0.11651 2.07873 A5 1.82071 0.03246 0.08417 0.00000 0.08240 1.90312 A6 2.49066 -0.04719 -0.18688 0.00000 -0.18940 2.30126 A7 1.97371 0.02241 0.12614 0.00000 0.12437 2.09808 A8 1.91368 -0.00354 0.00609 0.00000 0.00841 1.92209 A9 1.84780 -0.02360 -0.12567 0.00000 -0.12787 1.71992 A10 1.87782 -0.00720 -0.06562 0.00000 -0.06751 1.81031 A11 1.93387 0.00355 0.04648 0.00000 0.04938 1.98325 A12 1.91702 0.00854 0.01278 0.00000 0.01453 1.93156 A13 1.89412 0.00040 -0.03303 0.00000 -0.03655 1.85756 A14 1.91552 0.00660 0.00977 0.00000 0.00165 1.91717 A15 1.93097 -0.01036 0.04068 0.00000 0.05039 1.98136 A16 1.90862 -0.00312 -0.00404 0.00000 0.00021 1.90883 A17 1.95362 0.01551 0.08598 0.00000 0.07808 2.03170 A18 1.86073 -0.00905 -0.09980 0.00000 -0.09624 1.76449 A19 1.86518 -0.01022 -0.09090 0.00000 -0.08992 1.77526 A20 1.90994 0.00226 -0.00139 0.00000 0.00220 1.91214 A21 1.85683 0.02451 0.19665 0.00000 0.20017 2.05700 A22 1.91432 0.00096 0.00737 0.00000 -0.00061 1.91371 A23 1.72406 0.00183 -0.02912 0.00000 -0.01752 1.70654 A24 2.16812 -0.01974 -0.09329 0.00000 -0.10976 2.05836 A25 1.70681 -0.02108 -0.13162 0.00000 -0.12461 1.58220 A26 1.08115 0.03726 0.14799 0.00000 0.14934 1.23049 A27 2.89217 0.00704 0.03660 0.00000 0.03238 2.92455 A28 2.10913 0.00216 0.05413 0.00000 0.06336 2.17249 A29 1.65788 0.01632 0.09874 0.00000 0.09429 1.75217 A30 1.84597 -0.02991 -0.12932 0.00000 -0.13091 1.71506 D1 -2.95796 -0.00048 -0.06919 0.00000 -0.07536 -3.03333 D2 0.07002 0.00010 -0.00082 0.00000 0.02616 0.09618 D3 0.16066 0.00462 0.02573 0.00000 0.01584 0.17650 D4 -3.09454 0.00520 0.09410 0.00000 0.11737 -2.97717 D5 0.00297 0.00231 0.00634 0.00000 0.00879 0.01177 D6 2.09852 0.00545 0.00863 0.00000 0.01433 2.11284 D7 -2.11766 0.00049 -0.04614 0.00000 -0.03160 -2.14925 D8 -3.11984 -0.00134 -0.06456 0.00000 -0.07148 3.09187 D9 -1.02429 0.00180 -0.06227 0.00000 -0.06594 -1.09024 D10 1.04272 -0.00316 -0.11704 0.00000 -0.11186 0.93085 D11 -1.23605 0.00604 0.14940 0.00000 0.15362 -1.08243 D12 0.87395 0.01394 0.26846 0.00000 0.25352 1.12747 D13 1.43845 0.02112 0.15602 0.00000 0.14589 1.58434 D14 2.08784 -0.00784 -0.03770 0.00000 -0.01334 2.07449 D15 -2.08535 0.00006 0.08136 0.00000 0.08656 -1.99879 D16 -1.52086 0.00723 -0.03108 0.00000 -0.02107 -1.54193 D17 2.86482 0.01716 0.11052 0.00000 0.10196 2.96678 D18 0.77998 0.01683 0.12963 0.00000 0.12216 0.90214 D19 -1.26860 0.03010 0.22125 0.00000 0.20982 -1.05878 D20 0.71874 0.00279 0.00713 0.00000 0.00704 0.72578 D21 -1.36610 0.00246 0.02624 0.00000 0.02724 -1.33886 D22 2.86850 0.01573 0.11787 0.00000 0.11491 2.98341 D23 -1.35358 0.00411 0.05130 0.00000 0.05091 -1.30267 D24 2.84477 0.00378 0.07041 0.00000 0.07111 2.91587 D25 0.79619 0.01705 0.16203 0.00000 0.15877 0.95496 D26 1.89791 0.00476 0.02838 0.00000 0.01741 1.91532 D27 -2.31364 0.00131 -0.01714 0.00000 -0.02997 -2.34361 D28 0.06880 -0.00294 0.01192 0.00000 0.00657 0.07537 D29 -2.27038 0.00864 0.06938 0.00000 0.06841 -2.20197 D30 -0.19874 0.00519 0.02387 0.00000 0.02102 -0.17772 D31 2.18370 0.00094 0.05293 0.00000 0.05757 2.24126 D32 -0.18405 0.00797 0.05325 0.00000 0.04754 -0.13651 D33 1.88759 0.00452 0.00774 0.00000 0.00015 1.88774 D34 -2.01316 0.00028 0.03679 0.00000 0.03670 -1.97647 D35 0.97496 0.00189 -0.08062 0.00000 -0.08257 0.89239 D36 -0.10522 -0.02886 -0.17093 0.00000 -0.16485 -0.27007 D37 -2.05483 -0.00441 -0.09755 0.00000 -0.09411 -2.14894 D38 -0.95497 0.00549 -0.02727 0.00000 -0.03230 -0.98727 D39 -2.03515 -0.02526 -0.11758 0.00000 -0.11459 -2.14973 D40 2.29843 -0.00081 -0.04420 0.00000 -0.04385 2.25458 D41 -3.06940 0.01425 0.05005 0.00000 0.03723 -3.03217 D42 2.13361 -0.01650 -0.04026 0.00000 -0.04506 2.08855 D43 0.18400 0.00795 0.03312 0.00000 0.02568 0.20969 Item Value Threshold Converged? Maximum Force 0.067872 0.000450 NO RMS Force 0.017237 0.000300 NO Maximum Displacement 0.676232 0.001800 NO RMS Displacement 0.182951 0.001200 NO Predicted change in Energy=-2.153946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101844 -2.725457 1.322827 2 1 0 -1.141320 -2.510967 1.427580 3 6 0 0.992538 -1.743450 1.208561 4 6 0 0.323735 -4.226204 1.380630 5 1 0 -0.440779 -5.018228 1.513979 6 1 0 0.842951 -4.515513 0.433968 7 6 0 1.347195 -4.132918 2.567964 8 1 0 1.598686 -5.164709 2.842600 9 1 0 0.878920 -3.631860 3.425136 10 6 0 2.603966 -3.134227 2.268202 11 1 0 2.388397 -2.291944 2.949081 12 1 0 3.527694 -3.614947 2.564866 13 6 0 2.594172 -2.304134 0.883963 14 1 0 1.946522 -2.531125 0.028619 15 1 0 3.528915 -2.624065 0.459312 16 1 0 0.607509 -0.792489 1.338856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066531 0.000000 3 C 1.474811 2.278245 0.000000 4 C 1.560993 2.256242 2.577008 0.000000 5 H 2.325556 2.604723 3.587735 1.108858 0.000000 6 H 2.210659 2.990452 2.882135 1.117790 1.751316 7 C 2.372979 3.181809 2.771880 1.570329 2.256437 8 H 3.339381 4.068447 3.839598 2.154912 2.438464 9 H 2.490616 3.054178 2.914139 2.200336 2.704836 10 C 2.895209 3.888736 2.377772 2.679487 3.659068 11 H 3.005651 3.849915 2.297539 3.234846 4.182867 12 H 3.937944 4.930708 3.430609 3.470072 4.338471 13 C 2.763805 3.780502 1.727704 3.015943 4.119969 14 H 2.430750 3.390024 1.709614 2.708258 3.753822 15 H 3.733411 4.770894 2.787484 3.699845 4.754241 16 H 2.059078 2.453454 1.034191 3.445673 4.357343 6 7 8 9 10 6 H 0.000000 7 C 2.225889 0.000000 8 H 2.606550 1.096934 0.000000 9 H 3.119170 1.097763 1.790820 0.000000 10 C 2.893707 1.633009 2.337387 2.135865 0.000000 11 H 3.695735 2.149079 2.981234 2.073771 1.104313 12 H 3.543951 2.241178 2.489974 2.785023 1.082762 13 C 2.856478 2.781234 3.606957 3.341034 1.614084 14 H 2.306507 3.061570 3.869786 3.726623 2.410746 15 H 3.285213 3.388651 3.982552 4.102954 2.094726 16 H 3.838641 3.635424 4.728634 3.533872 3.214539 11 12 13 14 15 11 H 0.000000 12 H 1.787723 0.000000 13 C 2.075381 2.327043 0.000000 14 H 2.963370 3.179201 1.096625 0.000000 15 H 2.758629 2.327059 1.075374 1.642590 0.000000 16 H 2.830681 4.242269 2.537484 2.555882 3.558494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021337 -1.069609 -0.187978 2 1 0 -1.825646 -1.649526 -0.580751 3 6 0 0.419472 -1.342575 -0.344904 4 6 0 -1.394291 0.250072 0.557708 5 1 0 -2.457029 0.545277 0.671756 6 1 0 -1.013475 0.219108 1.608173 7 6 0 -0.551712 1.253336 -0.308003 8 1 0 -0.861801 2.260931 -0.004916 9 1 0 -0.777387 1.107726 -1.372405 10 6 0 1.052395 0.948556 -0.282231 11 1 0 1.227187 0.580346 -1.308571 12 1 0 1.594637 1.873300 -0.129927 13 6 0 1.558127 -0.363800 0.509745 14 1 0 0.950358 -0.928832 1.226642 15 1 0 2.244298 0.082817 1.206977 16 1 0 0.542924 -2.147024 -0.983004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6811767 3.9471067 2.6265566 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0388683814 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.933126 0.004124 -0.002009 -0.359520 Ang= 42.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.194707246686 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0094 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 0.104359213 0.018920765 -0.017665257 2 1 0.003579979 0.007074449 0.001360719 3 6 -0.050907484 -0.072323119 0.002325976 4 6 0.015540293 0.043941104 0.006751400 5 1 0.000787946 0.014499552 0.003770954 6 1 -0.002201120 0.002896552 0.006113230 7 6 0.016971218 0.008681217 -0.025127795 8 1 0.010046591 0.004994514 0.001212176 9 1 -0.005741318 -0.006564372 0.004569287 10 6 -0.043099763 -0.010077910 -0.016622550 11 1 0.010889443 -0.000430395 0.011693602 12 1 0.002683188 -0.000285074 -0.009072647 13 6 -0.101013181 -0.049195031 0.062017044 14 1 0.009439564 -0.038002294 -0.027132895 15 1 0.010899466 0.048760101 -0.000575714 16 1 0.017765965 0.027109942 -0.003617530 ------------------------------------------------------------------- Cartesian Forces: Max 0.104359213 RMS 0.031637991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115566990 RMS 0.018437881 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00328 0.00481 0.01231 0.01490 Eigenvalues --- 0.01607 0.02723 0.03178 0.03745 0.04912 Eigenvalues --- 0.05136 0.05673 0.06349 0.07394 0.08284 Eigenvalues --- 0.08359 0.08947 0.09283 0.10424 0.12117 Eigenvalues --- 0.13767 0.14002 0.15949 0.16628 0.18566 Eigenvalues --- 0.19384 0.21400 0.25779 0.26403 0.28120 Eigenvalues --- 0.34783 0.37116 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38697 Eigenvalues --- 0.43993 0.51892 RFO step: Lambda=-7.79140940D-02 EMin= 2.79840088D-03 Quartic linear search produced a step of -0.21503. Iteration 1 RMS(Cart)= 0.08711756 RMS(Int)= 0.00664613 Iteration 2 RMS(Cart)= 0.00705348 RMS(Int)= 0.00238896 Iteration 3 RMS(Cart)= 0.00004196 RMS(Int)= 0.00238877 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00238877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01545 -0.00193 0.00094 -0.00530 -0.00436 2.01109 R2 2.78699 -0.11557 0.00186 -0.24678 -0.24614 2.54085 R3 2.94985 -0.03947 -0.04363 -0.00468 -0.05144 2.89841 R4 3.26489 -0.05500 -0.00437 -0.18602 -0.18824 3.07664 R5 1.95434 0.01786 -0.01639 0.04884 0.03245 1.98679 R6 2.09544 -0.01045 -0.01053 -0.00258 -0.01310 2.08233 R7 2.11232 -0.00695 -0.01295 0.00699 -0.00596 2.10636 R8 2.96749 -0.02431 -0.00852 -0.03647 -0.04473 2.92276 R9 2.07290 -0.00209 -0.00730 0.00763 0.00033 2.07324 R10 2.07447 0.00302 -0.00752 0.01712 0.00959 2.08407 R11 3.08594 -0.05591 -0.02528 -0.08630 -0.11055 2.97539 R12 2.08685 0.00476 -0.00930 0.02291 0.01361 2.10046 R13 2.04612 -0.00007 -0.00346 0.00513 0.00168 2.04780 R14 3.05018 -0.03084 -0.01342 -0.05208 -0.06492 2.98526 R15 2.07232 0.02345 -0.00721 0.06065 0.05344 2.12576 R16 2.03216 -0.00481 -0.00146 -0.00654 -0.00800 2.02416 A1 2.21046 -0.00895 0.02904 -0.06351 -0.03292 2.17754 A2 2.04365 0.00569 0.00751 0.02407 0.03339 2.07704 A3 2.02719 0.00353 -0.03619 0.03958 0.00052 2.02772 A4 2.07873 -0.00852 -0.02505 -0.01132 -0.03340 2.04533 A5 1.90312 0.03078 -0.01772 0.14044 0.12186 2.02498 A6 2.30126 -0.02232 0.04073 -0.12902 -0.08887 2.21239 A7 2.09808 -0.00451 -0.02674 0.01065 -0.01603 2.08205 A8 1.92209 -0.01011 -0.00181 -0.02800 -0.03154 1.89055 A9 1.71992 0.01760 0.02750 0.01515 0.04524 1.76516 A10 1.81031 0.00605 0.01452 0.00551 0.02046 1.83078 A11 1.98325 -0.01088 -0.01062 -0.01147 -0.02249 1.96076 A12 1.93156 0.00142 -0.00313 0.00720 0.00295 1.93451 A13 1.85756 0.01487 0.00786 0.04560 0.05187 1.90943 A14 1.91717 0.00161 -0.00036 0.00110 0.00353 1.92070 A15 1.98136 -0.02225 -0.01084 -0.05789 -0.06943 1.91192 A16 1.90883 -0.00467 -0.00005 -0.01160 -0.01244 1.89639 A17 2.03170 0.00252 -0.01679 0.01419 -0.00027 2.03143 A18 1.76449 0.00737 0.02070 0.00560 0.02496 1.78945 A19 1.77526 0.00061 0.01934 -0.00093 0.02072 1.79598 A20 1.91214 0.01173 -0.00047 0.02972 0.02551 1.93765 A21 2.05700 -0.01231 -0.04304 0.00615 -0.03825 2.01874 A22 1.91371 -0.00473 0.00013 -0.01673 -0.01539 1.89832 A23 1.70654 0.01043 0.00377 0.05390 0.05534 1.76188 A24 2.05836 -0.00504 0.02360 -0.06294 -0.03528 2.02309 A25 1.58220 0.01790 0.02680 0.02106 0.04781 1.63000 A26 1.23049 0.00575 -0.03211 0.12915 0.10459 1.33508 A27 2.92455 -0.00634 -0.00696 0.00384 -0.00358 2.92097 A28 2.17249 0.00116 -0.01363 -0.03367 -0.05637 2.11612 A29 1.75217 -0.01031 -0.02028 -0.00801 -0.03025 1.72192 A30 1.71506 -0.00906 0.02815 -0.10323 -0.07666 1.63841 D1 -3.03333 0.00497 0.01621 0.00004 0.01608 -3.01725 D2 0.09618 0.00035 -0.00563 0.00693 -0.00301 0.09318 D3 0.17650 -0.00026 -0.00341 -0.00373 -0.00615 0.17035 D4 -2.97717 -0.00487 -0.02524 0.00316 -0.02524 -3.00241 D5 0.01177 0.00365 -0.00189 0.02203 0.01982 0.03159 D6 2.11284 -0.00041 -0.00308 0.01291 0.00881 2.12165 D7 -2.14925 0.00614 0.00679 0.01861 0.02205 -2.12720 D8 3.09187 0.00776 0.01537 0.02175 0.03809 3.12996 D9 -1.09024 0.00371 0.01418 0.01264 0.02708 -1.06316 D10 0.93085 0.01026 0.02405 0.01834 0.04032 0.97118 D11 -1.08243 -0.00908 -0.03303 -0.00816 -0.04205 -1.12448 D12 1.12747 -0.01699 -0.05452 -0.08611 -0.13414 0.99334 D13 1.58434 0.00974 -0.03137 0.15516 0.12654 1.71088 D14 2.07449 -0.00369 0.00287 -0.01941 -0.02242 2.05207 D15 -1.99879 -0.01160 -0.01861 -0.09737 -0.11451 -2.11330 D16 -1.54193 0.01513 0.00453 0.14391 0.14617 -1.39576 D17 2.96678 0.00806 -0.02192 0.06938 0.04995 3.01674 D18 0.90214 0.00430 -0.02627 0.05664 0.03225 0.93439 D19 -1.05878 0.00691 -0.04512 0.08203 0.03843 -1.02035 D20 0.72578 0.00748 -0.00151 0.05234 0.05136 0.77714 D21 -1.33886 0.00372 -0.00586 0.03960 0.03366 -1.30520 D22 2.98341 0.00633 -0.02471 0.06498 0.03984 3.02325 D23 -1.30267 0.00580 -0.01095 0.04783 0.03795 -1.26472 D24 2.91587 0.00204 -0.01529 0.03509 0.02024 2.93612 D25 0.95496 0.00465 -0.03414 0.06047 0.02642 0.98138 D26 1.91532 0.00058 -0.00374 0.00768 0.00717 1.92249 D27 -2.34361 0.00025 0.00645 0.00022 0.01107 -2.33254 D28 0.07537 -0.00773 -0.00141 -0.05798 -0.05600 0.01937 D29 -2.20197 0.00382 -0.01471 0.03245 0.01821 -2.18375 D30 -0.17772 0.00348 -0.00452 0.02500 0.02212 -0.15560 D31 2.24126 -0.00449 -0.01238 -0.03320 -0.04496 2.19631 D32 -0.13651 0.00430 -0.01022 0.02902 0.01973 -0.11678 D33 1.88774 0.00396 -0.00003 0.02156 0.02363 1.91137 D34 -1.97647 -0.00401 -0.00789 -0.03664 -0.04344 -2.01991 D35 0.89239 0.00504 0.01775 0.04994 0.06924 0.96163 D36 -0.27007 -0.01509 0.03545 -0.13622 -0.09913 -0.36920 D37 -2.14894 0.00406 0.02024 0.01608 0.03576 -2.11318 D38 -0.98727 0.00193 0.00695 0.01686 0.02557 -0.96170 D39 -2.14973 -0.01821 0.02464 -0.16930 -0.14280 -2.29253 D40 2.25458 0.00095 0.00943 -0.01700 -0.00791 2.24667 D41 -3.03217 0.00285 -0.00801 0.02797 0.02360 -3.00856 D42 2.08855 -0.01729 0.00969 -0.15819 -0.14476 1.94379 D43 0.20969 0.00187 -0.00552 -0.00589 -0.00987 0.19981 Item Value Threshold Converged? Maximum Force 0.115567 0.000450 NO RMS Force 0.018438 0.000300 NO Maximum Displacement 0.415879 0.001800 NO RMS Displacement 0.090265 0.001200 NO Predicted change in Energy=-5.633186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031181 -2.686973 1.318788 2 1 0 -1.064309 -2.447124 1.406451 3 6 0 0.959251 -1.783816 1.213024 4 6 0 0.397818 -4.158556 1.372261 5 1 0 -0.371655 -4.941245 1.469960 6 1 0 0.935127 -4.401463 0.426367 7 6 0 1.374746 -4.141544 2.571210 8 1 0 1.672253 -5.169365 2.813542 9 1 0 0.882667 -3.699388 3.453600 10 6 0 2.541819 -3.124050 2.285335 11 1 0 2.334891 -2.300979 3.003113 12 1 0 3.504813 -3.560281 2.523332 13 6 0 2.454684 -2.351746 0.910015 14 1 0 1.843570 -2.751199 0.054222 15 1 0 3.386581 -2.668839 0.487683 16 1 0 0.676184 -0.775668 1.307243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064221 0.000000 3 C 1.344557 2.138268 0.000000 4 C 1.533772 2.251219 2.445395 0.000000 5 H 2.284846 2.589294 3.436086 1.101924 0.000000 6 H 2.160935 2.962727 2.733402 1.114639 1.757307 7 C 2.379278 3.190096 2.752487 1.546659 2.214089 8 H 3.361286 4.108439 3.812082 2.173294 2.456585 9 H 2.533283 3.090259 2.948807 2.185837 2.655251 10 C 2.783088 3.772907 2.334652 2.549636 3.529216 11 H 2.929887 3.758357 2.316087 3.140465 4.080068 12 H 3.836254 4.833572 3.369365 3.366944 4.247783 13 C 2.541455 3.555117 1.628090 2.776496 3.873917 14 H 2.262287 3.221296 1.749477 2.409996 3.421672 15 H 3.517408 4.550134 2.683526 3.454626 4.500338 16 H 2.038035 2.415145 1.051365 3.394945 4.298428 6 7 8 9 10 6 H 0.000000 7 C 2.204807 0.000000 8 H 2.613739 1.097110 0.000000 9 H 3.108022 1.102840 1.787163 0.000000 10 C 2.769297 1.574508 2.284394 2.109181 0.000000 11 H 3.607075 2.120400 2.950027 2.065779 1.111517 12 H 3.421716 2.208471 2.455942 2.785750 1.083650 13 C 2.596981 2.670058 3.489210 3.279817 1.579731 14 H 1.920191 2.913432 3.672972 3.657618 2.367369 15 H 3.002562 3.249219 3.821148 4.016004 2.037742 16 H 3.740239 3.662611 4.750333 3.632854 3.154704 11 12 13 14 15 11 H 0.000000 12 H 1.784586 0.000000 13 C 2.097138 2.272909 0.000000 14 H 3.023252 3.083966 1.124902 0.000000 15 H 2.751138 2.225425 1.071142 1.604854 0.000000 16 H 2.820258 4.151395 2.409331 2.614493 3.406175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.968459 -1.030023 -0.209527 2 1 0 -1.767232 -1.602864 -0.617427 3 6 0 0.335362 -1.332332 -0.337957 4 6 0 -1.291145 0.271776 0.534550 5 1 0 -2.343196 0.574767 0.659535 6 1 0 -0.891103 0.190883 1.571778 7 6 0 -0.478104 1.296773 -0.290375 8 1 0 -0.714602 2.311304 0.053787 9 1 0 -0.741064 1.216298 -1.358378 10 6 0 1.043372 0.891666 -0.281790 11 1 0 1.219146 0.565001 -1.329580 12 1 0 1.672691 1.748954 -0.073675 13 6 0 1.394880 -0.430706 0.507720 14 1 0 0.706765 -0.838388 1.298731 15 1 0 2.083121 -0.017130 1.216678 16 1 0 0.560045 -2.151755 -0.957176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7300440 4.4595176 2.8511201 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.8101039783 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.005158 0.006524 0.018671 Ang= -2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.132485280047 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0063 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 0.010614502 -0.027681393 -0.004786246 2 1 -0.006378407 0.001375336 0.003390563 3 6 0.027352392 0.019058358 -0.011879683 4 6 -0.000422962 0.015964042 0.004345026 5 1 -0.002824336 0.009233467 0.002067615 6 1 -0.001040578 -0.002463855 0.002370816 7 6 0.009627876 0.003186294 -0.012029301 8 1 0.006548431 0.003093256 0.000085069 9 1 -0.006210037 -0.007991781 0.004416850 10 6 -0.019804582 -0.007190936 -0.000361511 11 1 0.011896014 0.000364888 0.007836865 12 1 0.004499352 -0.001018177 -0.005373400 13 6 -0.082553276 -0.043781915 0.041223259 14 1 0.019852128 -0.033432848 -0.019512472 15 1 0.014752965 0.050415597 -0.008658293 16 1 0.014090517 0.020869667 -0.003135157 ------------------------------------------------------------------- Cartesian Forces: Max 0.082553276 RMS 0.020162853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029950924 RMS 0.008031497 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.22D-02 DEPred=-5.63D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-01 DXNew= 8.4853D-01 1.7684D+00 Trust test= 1.10D+00 RLast= 5.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00334 0.00531 0.01295 0.01510 Eigenvalues --- 0.01629 0.02903 0.03353 0.04166 0.04919 Eigenvalues --- 0.05162 0.05630 0.06294 0.07220 0.07812 Eigenvalues --- 0.08513 0.08637 0.08813 0.09983 0.11873 Eigenvalues --- 0.13470 0.15314 0.16076 0.16623 0.18120 Eigenvalues --- 0.19084 0.19452 0.25492 0.26282 0.28088 Eigenvalues --- 0.35914 0.36479 0.37185 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37286 0.39344 Eigenvalues --- 0.49771 0.55104 RFO step: Lambda=-3.45608849D-02 EMin= 2.89918010D-03 Quartic linear search produced a step of 0.40075. Iteration 1 RMS(Cart)= 0.08293618 RMS(Int)= 0.02264547 Iteration 2 RMS(Cart)= 0.01202142 RMS(Int)= 0.00625090 Iteration 3 RMS(Cart)= 0.00094378 RMS(Int)= 0.00619909 Iteration 4 RMS(Cart)= 0.00002055 RMS(Int)= 0.00619906 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00619906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01109 0.00678 -0.00175 0.02193 0.02018 2.03127 R2 2.54085 0.00759 -0.09864 0.08844 -0.01062 2.53022 R3 2.89841 -0.01561 -0.02061 -0.03269 -0.05361 2.84480 R4 3.07664 -0.02995 -0.07544 -0.11835 -0.19373 2.88291 R5 1.98679 0.01594 0.01301 0.02566 0.03867 2.02546 R6 2.08233 -0.00440 -0.00525 -0.01205 -0.01730 2.06503 R7 2.10636 -0.00198 -0.00239 -0.00686 -0.00924 2.09712 R8 2.92276 -0.00125 -0.01793 0.00832 -0.00844 2.91433 R9 2.07324 -0.00110 0.00013 -0.00469 -0.00456 2.06868 R10 2.08407 0.00310 0.00384 0.00584 0.00968 2.09375 R11 2.97539 -0.01184 -0.04430 -0.02341 -0.06735 2.90803 R12 2.10046 0.00312 0.00546 0.00459 0.01004 2.11051 R13 2.04780 0.00323 0.00067 0.00886 0.00953 2.05733 R14 2.98526 -0.00177 -0.02602 0.00448 -0.02245 2.96281 R15 2.12576 0.01593 0.02141 0.03520 0.05662 2.18237 R16 2.02416 0.00132 -0.00321 0.00575 0.00255 2.02671 A1 2.17754 0.00222 -0.01319 0.01946 0.00809 2.18563 A2 2.07704 0.00174 0.01338 -0.01259 0.00260 2.07964 A3 2.02772 -0.00394 0.00021 -0.00695 -0.01048 2.01723 A4 2.04533 -0.00375 -0.01338 -0.00655 -0.02397 2.02136 A5 2.02498 0.02145 0.04883 0.08412 0.13345 2.15842 A6 2.21239 -0.01763 -0.03561 -0.07516 -0.10984 2.10255 A7 2.08205 -0.00435 -0.00642 -0.03507 -0.04107 2.04098 A8 1.89055 -0.00562 -0.01264 -0.02022 -0.03382 1.85673 A9 1.76516 0.01177 0.01813 0.06285 0.08035 1.84551 A10 1.83078 0.00302 0.00820 0.00791 0.01497 1.84575 A11 1.96076 -0.00264 -0.00901 -0.00498 -0.01288 1.94788 A12 1.93451 -0.00272 0.00118 -0.01205 -0.01000 1.92451 A13 1.90943 0.00425 0.02079 0.01845 0.03923 1.94866 A14 1.92070 -0.00156 0.00142 -0.02388 -0.02143 1.89927 A15 1.91192 -0.00310 -0.02783 0.01469 -0.01454 1.89739 A16 1.89639 -0.00213 -0.00499 -0.02113 -0.02619 1.87020 A17 2.03143 -0.00100 -0.00011 -0.01795 -0.01654 2.01489 A18 1.78945 0.00325 0.01000 0.02743 0.03713 1.82658 A19 1.79598 0.00174 0.00830 0.02255 0.03218 1.82816 A20 1.93765 0.00631 0.01022 0.02986 0.03903 1.97668 A21 2.01874 -0.00482 -0.01533 -0.02087 -0.04028 1.97846 A22 1.89832 -0.00386 -0.00617 -0.03408 -0.04053 1.85779 A23 1.76188 0.00593 0.02218 0.03965 0.06340 1.82528 A24 2.02309 -0.00471 -0.01414 -0.03182 -0.04401 1.97908 A25 1.63000 0.01278 0.01916 0.09147 0.11484 1.74485 A26 1.33508 0.00864 0.04192 0.08847 0.16035 1.49543 A27 2.92097 -0.01510 -0.00143 -0.09768 -0.10671 2.81426 A28 2.11612 -0.00669 -0.02259 -0.07967 -0.12411 1.99200 A29 1.72192 0.00246 -0.01212 0.01450 0.00168 1.72360 A30 1.63841 -0.01691 -0.03072 -0.12012 -0.14144 1.49696 D1 -3.01725 -0.00288 0.00644 -0.07736 -0.07406 -3.09132 D2 0.09318 -0.00081 -0.00121 -0.00098 0.00137 0.09454 D3 0.17035 -0.00343 -0.00247 -0.07497 -0.07983 0.09052 D4 -3.00241 -0.00136 -0.01011 0.00141 -0.00440 -3.00681 D5 0.03159 0.00274 0.00794 0.01942 0.02680 0.05838 D6 2.12165 -0.00095 0.00353 -0.01145 -0.00675 2.11490 D7 -2.12720 -0.00066 0.00884 -0.00332 0.00542 -2.12178 D8 3.12996 0.00327 0.01526 0.01807 0.03237 -3.12085 D9 -1.06316 -0.00042 0.01085 -0.01281 -0.00118 -1.06434 D10 0.97118 -0.00012 0.01616 -0.00468 0.01099 0.98217 D11 -1.12448 0.00286 -0.01685 0.07857 0.05789 -1.06659 D12 0.99334 -0.00784 -0.05376 -0.03282 -0.07429 0.91904 D13 1.71088 0.01520 0.05071 0.26961 0.30944 2.02032 D14 2.05207 -0.00029 -0.00899 -0.01051 -0.01981 2.03226 D15 -2.11330 -0.01099 -0.04589 -0.12189 -0.15199 -2.26529 D16 -1.39576 0.01205 0.05858 0.18053 0.23174 -1.16402 D17 3.01674 0.00553 0.02002 0.06342 0.08463 3.10137 D18 0.93439 0.00647 0.01292 0.09250 0.10627 1.04066 D19 -1.02035 0.00510 0.01540 0.06465 0.08125 -0.93909 D20 0.77714 0.00438 0.02058 0.06655 0.08737 0.86452 D21 -1.30520 0.00532 0.01349 0.09562 0.10902 -1.19619 D22 3.02325 0.00395 0.01597 0.06777 0.08400 3.10725 D23 -1.26472 0.00406 0.01521 0.06769 0.08323 -1.18149 D24 2.93612 0.00500 0.00811 0.09676 0.10487 3.04099 D25 0.98138 0.00362 0.01059 0.06891 0.07986 1.06124 D26 1.92249 0.00143 0.00287 0.00817 0.01061 1.93310 D27 -2.33254 0.00070 0.00444 -0.00589 -0.00037 -2.33291 D28 0.01937 -0.00463 -0.02244 -0.04343 -0.06555 -0.04619 D29 -2.18375 0.00380 0.00730 0.03181 0.03866 -2.14509 D30 -0.15560 0.00307 0.00886 0.01775 0.02768 -0.12791 D31 2.19631 -0.00226 -0.01802 -0.01979 -0.03750 2.15880 D32 -0.11678 0.00288 0.00791 0.01520 0.02278 -0.09400 D33 1.91137 0.00215 0.00947 0.00114 0.01181 1.92318 D34 -2.01991 -0.00318 -0.01741 -0.03640 -0.05338 -2.07329 D35 0.96163 0.00378 0.02775 0.00517 0.04024 1.00187 D36 -0.36920 -0.01474 -0.03972 -0.16137 -0.19473 -0.56393 D37 -2.11318 0.00570 0.01433 -0.00597 -0.00876 -2.12194 D38 -0.96170 0.00012 0.01025 -0.03643 -0.01746 -0.97916 D39 -2.29253 -0.01839 -0.05723 -0.20297 -0.25243 -2.54496 D40 2.24667 0.00204 -0.00317 -0.04756 -0.06646 2.18022 D41 -3.00856 0.00316 0.00946 -0.00605 0.01278 -2.99579 D42 1.94379 -0.01536 -0.05801 -0.17259 -0.22220 1.72160 D43 0.19981 0.00508 -0.00396 -0.01718 -0.03623 0.16359 Item Value Threshold Converged? Maximum Force 0.029951 0.000450 NO RMS Force 0.008031 0.000300 NO Maximum Displacement 0.430141 0.001800 NO RMS Displacement 0.087883 0.001200 NO Predicted change in Energy=-3.922143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037079 -2.672291 1.298534 2 1 0 -1.081899 -2.438817 1.394716 3 6 0 0.944043 -1.774191 1.145018 4 6 0 0.404751 -4.108579 1.388529 5 1 0 -0.379570 -4.862145 1.493989 6 1 0 0.917216 -4.338969 0.431535 7 6 0 1.407684 -4.165216 2.558693 8 1 0 1.763322 -5.185101 2.736793 9 1 0 0.897175 -3.830970 3.483488 10 6 0 2.506062 -3.114442 2.318800 11 1 0 2.332906 -2.338137 3.102815 12 1 0 3.511521 -3.498610 2.482257 13 6 0 2.346062 -2.346806 0.961118 14 1 0 1.882094 -2.978819 0.113179 15 1 0 3.291970 -2.595009 0.520794 16 1 0 0.790998 -0.714134 1.185888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074900 0.000000 3 C 1.338937 2.146746 0.000000 4 C 1.505402 2.235681 2.408215 0.000000 5 H 2.225076 2.525004 3.377750 1.092769 0.000000 6 H 2.107173 2.921430 2.662304 1.109747 1.756182 7 C 2.429849 3.245508 2.816104 1.542195 2.193987 8 H 3.409435 4.175947 3.852178 2.196004 2.498169 9 H 2.643746 3.196528 3.114639 2.169885 2.579051 10 C 2.775610 3.766147 2.369376 2.503841 3.472988 11 H 2.997319 3.819507 2.465754 3.129061 4.039364 12 H 3.831001 4.837914 3.369536 3.349675 4.239869 13 C 2.428817 3.456499 1.525570 2.656164 3.746992 14 H 2.276456 3.274018 1.842759 2.255086 3.250950 15 H 3.419564 4.463055 2.564402 3.373409 4.423485 16 H 2.129033 2.554581 1.071827 3.422354 4.321013 6 7 8 9 10 6 H 0.000000 7 C 2.189875 0.000000 8 H 2.597317 1.094698 0.000000 9 H 3.094007 1.107965 1.772409 0.000000 10 C 2.754209 1.538866 2.239198 2.111499 0.000000 11 H 3.625361 2.119038 2.926363 2.105893 1.116831 12 H 3.412049 2.208242 2.442384 2.819172 1.088692 13 C 2.508141 2.596037 3.398312 3.265633 1.567853 14 H 1.697747 2.759191 3.430034 3.613199 2.296190 15 H 2.947681 3.188905 3.735772 4.005021 2.029849 16 H 3.704647 3.764952 4.831177 3.873616 3.160129 11 12 13 14 15 11 H 0.000000 12 H 1.766614 0.000000 13 C 2.141754 2.235802 0.000000 14 H 3.090570 2.921941 1.154862 0.000000 15 H 2.766336 2.170722 1.072489 1.516974 0.000000 16 H 2.947791 4.103063 2.265913 2.733129 3.199203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339827 0.438518 -0.232150 2 1 0 -2.183055 0.937386 -0.674310 3 6 0 -1.102050 -0.877726 -0.293111 4 6 0 -0.293980 1.255714 0.478223 5 1 0 -0.475519 2.330306 0.558467 6 1 0 -0.256406 0.877802 1.520964 7 6 0 1.034077 0.956730 -0.246513 8 1 0 1.861984 1.538515 0.171172 9 1 0 0.934011 1.248271 -1.310739 10 6 0 1.246820 -0.567021 -0.278609 11 1 0 1.124379 -0.848586 -1.352407 12 1 0 2.254203 -0.866475 0.005570 13 6 0 0.125169 -1.367157 0.469618 14 1 0 -0.325468 -0.812398 1.376743 15 1 0 0.738751 -1.876604 1.186705 16 1 0 -1.694133 -1.562563 -0.866915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7596074 4.6778900 2.8849035 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.6434644870 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.839531 0.000414 0.011035 0.543200 Ang= 65.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.897809716303E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0042 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 -0.008820750 -0.005820432 0.002508403 2 1 -0.001748606 0.001018161 0.001599905 3 6 0.023091752 0.038139826 -0.005001763 4 6 -0.005907178 -0.003275144 0.003751779 5 1 -0.005554511 0.002101720 0.001991656 6 1 0.001907981 -0.007176790 -0.002994739 7 6 -0.001950440 0.001703803 -0.001789553 8 1 0.003813107 0.000017525 -0.002035853 9 1 -0.004050992 -0.006771414 0.002740578 10 6 -0.003827915 0.005262610 0.007273441 11 1 0.008212994 0.000566577 0.001020594 12 1 0.002872421 -0.002889358 -0.003363920 13 6 -0.043916284 -0.058015149 0.017247722 14 1 0.019047173 -0.021897134 -0.008257612 15 1 0.014841078 0.051128115 -0.011171972 16 1 0.001990171 0.005907082 -0.003518665 ------------------------------------------------------------------- Cartesian Forces: Max 0.058015149 RMS 0.015879533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029720634 RMS 0.006692247 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.27D-02 DEPred=-3.92D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-01 DXNew= 1.4270D+00 2.3924D+00 Trust test= 1.09D+00 RLast= 7.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00361 0.00606 0.01330 0.01577 Eigenvalues --- 0.01635 0.02937 0.03468 0.03730 0.04743 Eigenvalues --- 0.05098 0.05574 0.06241 0.06997 0.07773 Eigenvalues --- 0.08018 0.08465 0.09057 0.10125 0.11533 Eigenvalues --- 0.12871 0.16003 0.16488 0.16654 0.17998 Eigenvalues --- 0.19738 0.23548 0.25686 0.28057 0.29333 Eigenvalues --- 0.35815 0.36690 0.37188 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37868 0.40117 Eigenvalues --- 0.51559 0.58490 RFO step: Lambda=-3.00421604D-02 EMin= 2.91723330D-03 Quartic linear search produced a step of 0.84496. Iteration 1 RMS(Cart)= 0.09482008 RMS(Int)= 0.06258657 Iteration 2 RMS(Cart)= 0.02870169 RMS(Int)= 0.03587927 Iteration 3 RMS(Cart)= 0.01459486 RMS(Int)= 0.02679969 Iteration 4 RMS(Cart)= 0.00454063 RMS(Int)= 0.02637492 Iteration 5 RMS(Cart)= 0.00084430 RMS(Int)= 0.02636431 Iteration 6 RMS(Cart)= 0.00013333 RMS(Int)= 0.02636401 Iteration 7 RMS(Cart)= 0.00002304 RMS(Int)= 0.02636400 Iteration 8 RMS(Cart)= 0.00000377 RMS(Int)= 0.02636400 Iteration 9 RMS(Cart)= 0.00000065 RMS(Int)= 0.02636400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03127 0.00206 0.01705 0.00125 0.01830 2.04956 R2 2.53022 0.01757 -0.00897 0.00890 0.00750 2.53772 R3 2.84480 0.00694 -0.04530 0.01874 -0.02167 2.82313 R4 2.88291 -0.00055 -0.16370 0.00736 -0.15513 2.72778 R5 2.02546 0.00542 0.03267 0.01090 0.04358 2.06904 R6 2.06503 0.00273 -0.01462 0.00774 -0.00688 2.05816 R7 2.09712 0.00495 -0.00781 0.01491 0.00710 2.10422 R8 2.91433 0.00567 -0.00713 0.01833 0.00011 2.91444 R9 2.06868 0.00089 -0.00385 0.00264 -0.00121 2.06746 R10 2.09375 0.00211 0.00818 0.00571 0.01390 2.10765 R11 2.90803 0.01147 -0.05691 0.03772 -0.02712 2.88091 R12 2.11051 -0.00016 0.00848 -0.00121 0.00727 2.11778 R13 2.05733 0.00317 0.00805 0.00807 0.01612 2.07345 R14 2.96281 0.00424 -0.01897 0.00023 -0.01235 2.95046 R15 2.18237 0.01039 0.04784 0.02930 0.07714 2.25951 R16 2.02671 0.00584 0.00215 0.01656 0.01871 2.04542 A1 2.18563 -0.00016 0.00684 -0.01282 -0.00570 2.17993 A2 2.07964 0.00096 0.00220 0.00415 0.00636 2.08600 A3 2.01723 -0.00083 -0.00886 0.00805 -0.00092 2.01631 A4 2.02136 0.00074 -0.02026 0.00600 -0.01981 2.00155 A5 2.15842 0.00286 0.11276 -0.00299 0.11093 2.26935 A6 2.10255 -0.00372 -0.09281 -0.00315 -0.09503 2.00752 A7 2.04098 -0.00071 -0.03470 -0.00371 -0.03166 2.00932 A8 1.85673 0.00012 -0.02858 0.00798 -0.01778 1.83895 A9 1.84551 0.00101 0.06789 0.00571 0.05661 1.90212 A10 1.84575 -0.00006 0.01265 -0.00256 0.00635 1.85210 A11 1.94788 0.00199 -0.01088 0.01015 0.00154 1.94942 A12 1.92451 -0.00268 -0.00845 -0.01949 -0.01854 1.90598 A13 1.94866 -0.00098 0.03314 -0.00948 0.03348 1.98214 A14 1.89927 -0.00249 -0.01811 -0.01258 -0.03619 1.86308 A15 1.89739 0.00436 -0.01228 0.02518 0.00461 1.90200 A16 1.87020 -0.00017 -0.02213 -0.00351 -0.02614 1.84406 A17 2.01489 -0.00113 -0.01398 -0.00696 -0.01702 1.99787 A18 1.82658 0.00019 0.03137 0.00684 0.03864 1.86522 A19 1.82816 0.00032 0.02719 -0.00218 0.01321 1.84137 A20 1.97668 0.00422 0.03298 0.02724 0.06210 2.03878 A21 1.97846 -0.00273 -0.03403 -0.02046 -0.04203 1.93643 A22 1.85779 -0.00163 -0.03425 -0.00121 -0.03324 1.82455 A23 1.82528 0.00205 0.05357 -0.00001 0.05951 1.88479 A24 1.97908 -0.00212 -0.03719 -0.00432 -0.05248 1.92660 A25 1.74485 0.00500 0.09704 0.02304 0.09694 1.84179 A26 1.49543 0.00932 0.13549 0.07720 0.30618 1.80162 A27 2.81426 -0.02972 -0.09017 -0.18811 -0.24445 2.56980 A28 1.99200 -0.00992 -0.10487 -0.08415 -0.22764 1.76437 A29 1.72360 0.02492 0.00142 0.17001 0.11128 1.83488 A30 1.49696 -0.01592 -0.11951 -0.05267 -0.06850 1.42846 D1 -3.09132 -0.00396 -0.06258 -0.00920 -0.06944 3.12243 D2 0.09454 -0.00058 0.00115 -0.00568 -0.00228 0.09226 D3 0.09052 -0.00341 -0.06745 0.00875 -0.06239 0.02813 D4 -3.00681 -0.00002 -0.00372 0.01227 0.00477 -3.00204 D5 0.05838 0.00038 0.02264 -0.00617 0.01357 0.07195 D6 2.11490 -0.00004 -0.00571 -0.00584 -0.00892 2.10598 D7 -2.12178 -0.00257 0.00458 -0.02166 -0.01194 -2.13373 D8 -3.12085 -0.00016 0.02735 -0.02338 0.00664 -3.11421 D9 -1.06434 -0.00058 -0.00100 -0.02305 -0.01584 -1.08018 D10 0.98217 -0.00311 0.00929 -0.03887 -0.01887 0.96330 D11 -1.06659 0.00304 0.04891 -0.00390 0.04067 -1.02592 D12 0.91904 -0.00558 -0.06278 -0.07719 -0.10038 0.81867 D13 2.02032 0.01697 0.26147 0.29399 0.46521 2.48553 D14 2.03226 -0.00005 -0.01674 -0.00730 -0.01069 2.02157 D15 -2.26529 -0.00867 -0.12843 -0.08060 -0.15174 -2.41703 D16 -1.16402 0.01388 0.19581 0.29059 0.41384 -0.75017 D17 3.10137 0.00337 0.07151 0.02431 0.09542 -3.08640 D18 1.04066 0.00573 0.08980 0.04224 0.13114 1.17179 D19 -0.93909 0.00453 0.06866 0.02765 0.10231 -0.83678 D20 0.86452 0.00221 0.07383 0.01806 0.09260 0.95712 D21 -1.19619 0.00458 0.09211 0.03600 0.12832 -1.06787 D22 3.10725 0.00337 0.07098 0.02140 0.09950 -3.07644 D23 -1.18149 0.00276 0.07033 0.02735 0.09551 -1.08598 D24 3.04099 0.00513 0.08861 0.04528 0.13122 -3.11097 D25 1.06124 0.00393 0.06748 0.03069 0.10240 1.16364 D26 1.93310 -0.00055 0.00897 -0.01242 -0.01375 1.91935 D27 -2.33291 -0.00022 -0.00031 -0.00163 -0.01331 -2.34622 D28 -0.04619 -0.00187 -0.05539 -0.00144 -0.07135 -0.11754 D29 -2.14509 0.00091 0.03267 -0.00942 0.02211 -2.12298 D30 -0.12791 0.00125 0.02339 0.00137 0.02255 -0.10537 D31 2.15880 -0.00041 -0.03169 0.00156 -0.03549 2.12332 D32 -0.09400 0.00022 0.01925 -0.01292 0.00616 -0.08784 D33 1.92318 0.00056 0.00997 -0.00214 0.00659 1.92977 D34 -2.07329 -0.00110 -0.04511 -0.00194 -0.05144 -2.12473 D35 1.00187 -0.00004 0.03400 -0.01263 0.04812 1.04999 D36 -0.56393 -0.01090 -0.16454 -0.09397 -0.25781 -0.82175 D37 -2.12194 -0.00294 -0.00740 -0.09909 -0.17370 -2.29565 D38 -0.97916 -0.00032 -0.01475 -0.00039 0.01913 -0.96003 D39 -2.54496 -0.01118 -0.21329 -0.08173 -0.28681 -2.83177 D40 2.18022 -0.00322 -0.05615 -0.08685 -0.20270 1.97752 D41 -2.99579 0.00145 0.01080 0.00321 0.05098 -2.94481 D42 1.72160 -0.00941 -0.18775 -0.07813 -0.25496 1.46664 D43 0.16359 -0.00145 -0.03061 -0.08325 -0.17085 -0.00726 Item Value Threshold Converged? Maximum Force 0.029721 0.000450 NO RMS Force 0.006692 0.000300 NO Maximum Displacement 0.555817 0.001800 NO RMS Displacement 0.114603 0.001200 NO Predicted change in Energy=-4.062198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055239 -2.655865 1.287557 2 1 0 -1.102263 -2.397412 1.402721 3 6 0 0.936297 -1.773127 1.085019 4 6 0 0.369074 -4.082598 1.414972 5 1 0 -0.442430 -4.795900 1.552330 6 1 0 0.843093 -4.337601 0.440204 7 6 0 1.422347 -4.194563 2.535968 8 1 0 1.826852 -5.203870 2.656930 9 1 0 0.898697 -3.963439 3.493207 10 6 0 2.476495 -3.111602 2.335700 11 1 0 2.318339 -2.381504 3.171086 12 1 0 3.525571 -3.418088 2.432654 13 6 0 2.252669 -2.357265 0.987149 14 1 0 2.090413 -3.272945 0.235581 15 1 0 3.223853 -2.337938 0.509659 16 1 0 0.913491 -0.678520 1.075408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084583 0.000000 3 C 1.342904 2.155549 0.000000 4 C 1.493936 2.237149 2.400890 0.000000 5 H 2.190838 2.492089 3.355059 1.089130 0.000000 6 H 2.086443 2.911217 2.645941 1.113505 1.760520 7 C 2.471717 3.299645 2.864411 1.542256 2.192383 8 H 3.451055 4.246052 3.877369 2.219195 2.556603 9 H 2.735807 3.290352 3.255496 2.147967 2.501722 10 C 2.777765 3.766699 2.393309 2.496356 3.459862 11 H 3.042503 3.850699 2.575235 3.126866 4.008929 12 H 3.835940 4.849680 3.350576 3.382414 4.291662 13 C 2.346454 3.380810 1.443479 2.589930 3.678305 14 H 2.468049 3.510264 2.074364 2.238194 3.235508 15 H 3.385063 4.417735 2.425482 3.466006 4.535457 16 H 2.212089 2.669267 1.094887 3.464022 4.361054 6 7 8 9 10 6 H 0.000000 7 C 2.179042 0.000000 8 H 2.575282 1.094055 0.000000 9 H 3.076349 1.115318 1.760540 0.000000 10 C 2.786392 1.524512 2.214228 2.134220 0.000000 11 H 3.668839 2.119753 2.910612 2.149805 1.120681 12 H 3.465696 2.244357 2.474866 2.884901 1.097222 13 C 2.491543 2.542428 3.327559 3.270071 1.561318 14 H 1.652625 2.566607 3.108193 3.536820 2.141399 15 H 3.109903 3.286093 3.843949 4.117058 2.119322 16 H 3.714474 3.841188 4.879983 4.078807 3.154554 11 12 13 14 15 11 H 0.000000 12 H 1.754195 0.000000 13 C 2.185058 2.198889 0.000000 14 H 3.076329 2.628283 1.195680 0.000000 15 H 2.811591 2.226133 1.082391 1.494671 0.000000 16 H 3.043948 4.021233 2.149272 2.970101 2.900261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045465 0.953015 -0.240972 2 1 0 -1.607870 1.748406 -0.717808 3 6 0 -1.394881 -0.343631 -0.244087 4 6 0 0.251001 1.268766 0.430835 5 1 0 0.515072 2.325163 0.453077 6 1 0 0.115634 0.961557 1.492528 7 6 0 1.366842 0.415495 -0.205859 8 1 0 2.343578 0.547840 0.268934 9 1 0 1.489962 0.777442 -1.253605 10 6 0 0.896749 -1.032268 -0.290307 11 1 0 0.737790 -1.232423 -1.381451 12 1 0 1.608533 -1.803274 0.030333 13 6 0 -0.471474 -1.218343 0.438428 14 1 0 -0.263376 -0.646832 1.467856 15 1 0 -0.338608 -2.086069 1.071650 16 1 0 -2.217351 -0.850010 -0.759743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9094855 4.6464697 2.8736127 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.7647609167 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976325 0.003683 0.001103 0.216274 Ang= 24.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.521740388836E-01 A.U. after 13 cycles NFock= 12 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 -0.014155102 0.012387147 0.004099965 2 1 0.002483636 -0.000773631 -0.000386098 3 6 -0.006587544 0.041099803 -0.005120953 4 6 -0.005613316 -0.011077767 -0.001254592 5 1 -0.005844537 -0.001405653 0.002686694 6 1 0.002014716 -0.008253433 -0.003718601 7 6 -0.008617187 0.000478454 0.007633168 8 1 0.001723409 -0.001422508 -0.004565490 9 1 0.000500098 -0.004675795 0.000793246 10 6 0.007982376 0.017510160 0.013124253 11 1 0.005505765 0.000721505 -0.003334333 12 1 -0.001944643 -0.006537096 -0.001057751 13 6 0.028187242 -0.085555650 -0.005827902 14 1 0.002029468 0.008757397 0.002189297 15 1 0.002747017 0.044108760 -0.002249530 16 1 -0.010411398 -0.005361694 -0.003011372 ------------------------------------------------------------------- Cartesian Forces: Max 0.085555650 RMS 0.016815948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035411958 RMS 0.007612963 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.76D-02 DEPred=-4.06D-02 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 2.4000D+00 3.2616D+00 Trust test= 9.26D-01 RLast= 1.09D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00549 0.00823 0.01338 0.01645 Eigenvalues --- 0.01874 0.02923 0.03513 0.04366 0.04878 Eigenvalues --- 0.05042 0.05527 0.06179 0.07035 0.07368 Eigenvalues --- 0.07892 0.08221 0.09415 0.10401 0.11710 Eigenvalues --- 0.12614 0.15274 0.16145 0.17223 0.18112 Eigenvalues --- 0.19877 0.24406 0.25590 0.28169 0.30203 Eigenvalues --- 0.35681 0.37055 0.37199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37273 0.38048 0.41772 Eigenvalues --- 0.51703 0.55030 RFO step: Lambda=-2.27120917D-02 EMin= 2.95469096D-03 Quartic linear search produced a step of 0.18518. Iteration 1 RMS(Cart)= 0.06333445 RMS(Int)= 0.01474727 Iteration 2 RMS(Cart)= 0.00969635 RMS(Int)= 0.00773260 Iteration 3 RMS(Cart)= 0.00048876 RMS(Int)= 0.00772127 Iteration 4 RMS(Cart)= 0.00001580 RMS(Int)= 0.00772126 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00772126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04956 -0.00262 0.00339 -0.00166 0.00173 2.05130 R2 2.53772 0.01204 0.00139 0.00850 0.01292 2.55064 R3 2.82313 0.01835 -0.00401 -0.00165 -0.00396 2.81917 R4 2.72778 0.03541 -0.02873 0.10674 0.07889 2.80667 R5 2.06904 -0.00512 0.00807 -0.00661 0.00146 2.07050 R6 2.05816 0.00561 -0.00127 0.00172 0.00045 2.05860 R7 2.10422 0.00600 0.00132 0.00262 0.00394 2.10816 R8 2.91444 0.00924 0.00002 0.01589 0.01113 2.92558 R9 2.06746 0.00144 -0.00022 -0.00154 -0.00176 2.06570 R10 2.10765 -0.00052 0.00257 -0.00289 -0.00032 2.10732 R11 2.88091 0.01829 -0.00502 0.01572 0.00732 2.88823 R12 2.11778 -0.00279 0.00135 -0.00707 -0.00572 2.11206 R13 2.07345 -0.00013 0.00298 -0.00136 0.00163 2.07508 R14 2.95046 0.00638 -0.00229 0.00215 0.00281 2.95327 R15 2.25951 -0.00836 0.01428 -0.01560 -0.00132 2.25819 R16 2.04542 0.00424 0.00347 0.00562 0.00908 2.05450 A1 2.17993 -0.00153 -0.00106 0.00087 -0.00062 2.17931 A2 2.08600 -0.00156 0.00118 -0.00657 -0.00590 2.08010 A3 2.01631 0.00306 -0.00017 0.00501 0.00580 2.02211 A4 2.00155 -0.00218 -0.00367 -0.00769 -0.01130 1.99025 A5 2.26935 -0.00943 0.02054 -0.02547 -0.00467 2.26468 A6 2.00752 0.01146 -0.01760 0.03032 0.01184 2.01936 A7 2.00932 -0.00037 -0.00586 -0.02398 -0.02722 1.98209 A8 1.83895 0.00406 -0.00329 0.01496 0.01252 1.85147 A9 1.90212 -0.00259 0.01048 0.02635 0.03148 1.93360 A10 1.85210 -0.00099 0.00118 0.00147 0.00180 1.85390 A11 1.94942 0.00265 0.00028 -0.00354 -0.00303 1.94639 A12 1.90598 -0.00282 -0.00343 -0.01556 -0.01616 1.88981 A13 1.98214 -0.00292 0.00620 -0.01160 -0.00182 1.98032 A14 1.86308 -0.00233 -0.00670 0.00007 -0.00918 1.85390 A15 1.90200 0.00696 0.00085 0.02632 0.02429 1.92629 A16 1.84406 0.00102 -0.00484 -0.00256 -0.00752 1.83654 A17 1.99787 -0.00189 -0.00315 -0.02567 -0.02727 1.97060 A18 1.86522 -0.00116 0.00716 0.01561 0.02260 1.88782 A19 1.84137 -0.00083 0.00245 0.02348 0.02067 1.86203 A20 2.03878 0.00144 0.01150 -0.01183 0.00029 2.03907 A21 1.93643 -0.00227 -0.00778 -0.02010 -0.02154 1.91489 A22 1.82455 -0.00008 -0.00615 -0.00557 -0.01026 1.81429 A23 1.88479 0.00111 0.01102 0.02445 0.03684 1.92162 A24 1.92660 0.00073 -0.00972 -0.00413 -0.01927 1.90733 A25 1.84179 -0.00058 0.01795 0.02544 0.03258 1.87437 A26 1.80162 0.00038 0.05670 0.02501 0.09733 1.89895 A27 2.56980 -0.02894 -0.04527 -0.14410 -0.17782 2.39199 A28 1.76437 0.00332 -0.04215 0.03847 -0.01049 1.75388 A29 1.83488 0.02660 0.02061 0.07745 0.06672 1.90161 A30 1.42846 0.00633 -0.01269 0.06418 0.07682 1.50528 D1 3.12243 -0.00258 -0.01286 -0.03923 -0.04967 3.07276 D2 0.09226 -0.00167 -0.00042 -0.00822 -0.01001 0.08225 D3 0.02813 -0.00180 -0.01155 -0.02215 -0.03426 -0.00614 D4 -3.00204 -0.00089 0.00088 0.00886 0.00540 -2.99664 D5 0.07195 -0.00165 0.00251 -0.00932 -0.00771 0.06425 D6 2.10598 -0.00038 -0.00165 -0.01059 -0.01210 2.09388 D7 -2.13373 -0.00277 -0.00221 -0.00805 -0.00840 -2.14213 D8 -3.11421 -0.00238 0.00123 -0.02522 -0.02205 -3.13626 D9 -1.08018 -0.00111 -0.00293 -0.02650 -0.02645 -1.10663 D10 0.96330 -0.00351 -0.00349 -0.02395 -0.02275 0.94055 D11 -1.02592 0.00092 0.00753 0.02483 0.03413 -0.99178 D12 0.81867 0.00448 -0.01859 0.08370 0.07363 0.89230 D13 2.48553 0.00587 0.08615 0.18888 0.24498 2.73051 D14 2.02157 -0.00110 -0.00198 -0.00468 -0.00053 2.02104 D15 -2.41703 0.00246 -0.02810 0.05418 0.03897 -2.37806 D16 -0.75017 0.00385 0.07663 0.15937 0.21033 -0.53985 D17 -3.08640 0.00014 0.01767 0.04822 0.06571 -3.02069 D18 1.17179 0.00197 0.02428 0.05765 0.08155 1.25334 D19 -0.83678 0.00110 0.01895 0.02642 0.04772 -0.78906 D20 0.95712 0.00064 0.01715 0.06185 0.07932 1.03644 D21 -1.06787 0.00248 0.02376 0.07128 0.09516 -0.97271 D22 -3.07644 0.00161 0.01842 0.04005 0.06132 -3.01512 D23 -1.08598 0.00204 0.01769 0.07186 0.08881 -0.99717 D24 -3.11097 0.00387 0.02430 0.08130 0.10465 -3.00632 D25 1.16364 0.00301 0.01896 0.05007 0.07082 1.23446 D26 1.91935 -0.00196 -0.00255 0.00524 -0.00075 1.91860 D27 -2.34622 -0.00184 -0.00247 0.00807 0.00100 -2.34522 D28 -0.11754 -0.00166 -0.01321 -0.02692 -0.04508 -0.16262 D29 -2.12298 -0.00151 0.00409 -0.00860 -0.00465 -2.12763 D30 -0.10537 -0.00138 0.00418 -0.00576 -0.00290 -0.10826 D31 2.12332 -0.00121 -0.00657 -0.04075 -0.04898 2.07434 D32 -0.08784 -0.00208 0.00114 -0.01600 -0.01484 -0.10268 D33 1.92977 -0.00196 0.00122 -0.01317 -0.01309 1.91668 D34 -2.12473 -0.00178 -0.00953 -0.04816 -0.05917 -2.18390 D35 1.04999 -0.00147 0.00891 -0.01335 0.00079 1.05078 D36 -0.82175 -0.00289 -0.04774 -0.06126 -0.11140 -0.93314 D37 -2.29565 -0.01491 -0.03217 -0.15158 -0.20148 -2.49713 D38 -0.96003 0.00010 0.00354 -0.04474 -0.03342 -0.99345 D39 -2.83177 -0.00131 -0.05311 -0.09265 -0.14561 -2.97737 D40 1.97752 -0.01333 -0.03754 -0.18297 -0.23569 1.74183 D41 -2.94481 -0.00079 0.00944 -0.04942 -0.03097 -2.97578 D42 1.46664 -0.00221 -0.04721 -0.09733 -0.14316 1.32348 D43 -0.00726 -0.01423 -0.03164 -0.18765 -0.23324 -0.24050 Item Value Threshold Converged? Maximum Force 0.035412 0.000450 NO RMS Force 0.007613 0.000300 NO Maximum Displacement 0.349638 0.001800 NO RMS Displacement 0.065300 0.001200 NO Predicted change in Energy=-1.963568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082031 -2.649860 1.269290 2 1 0 -1.126493 -2.383168 1.396901 3 6 0 0.915160 -1.771644 1.032329 4 6 0 0.331080 -4.073372 1.438224 5 1 0 -0.502661 -4.749913 1.622309 6 1 0 0.775087 -4.384094 0.463109 7 6 0 1.419969 -4.203494 2.530996 8 1 0 1.841063 -5.209290 2.608266 9 1 0 0.906806 -4.025225 3.504874 10 6 0 2.486870 -3.124168 2.350035 11 1 0 2.365610 -2.407514 3.199066 12 1 0 3.534349 -3.445619 2.422465 13 6 0 2.266042 -2.387424 0.989595 14 1 0 2.241738 -3.317638 0.239865 15 1 0 3.234075 -2.152917 0.553800 16 1 0 0.890593 -0.676896 0.995023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085500 0.000000 3 C 1.349743 2.162226 0.000000 4 C 1.491840 2.232267 2.409120 0.000000 5 H 2.170662 2.457937 3.350878 1.089366 0.000000 6 H 2.095745 2.914049 2.677411 1.115590 1.763578 7 C 2.502335 3.329298 2.900816 1.548148 2.195630 8 H 3.470133 4.273260 3.893365 2.222466 2.583830 9 H 2.804864 3.357709 3.345472 2.145885 2.460858 10 C 2.827053 3.809716 2.456816 2.525831 3.479932 11 H 3.126294 3.929780 2.683819 3.164642 4.024919 12 H 3.878305 4.889174 3.405117 3.409360 4.317277 13 C 2.379191 3.416900 1.485225 2.605335 3.694238 14 H 2.627840 3.681975 2.185842 2.378616 3.390323 15 H 3.428620 4.447289 2.398275 3.591341 4.674322 16 H 2.216712 2.672360 1.095659 3.470668 4.350186 6 7 8 9 10 6 H 0.000000 7 C 2.173625 0.000000 8 H 2.533565 1.093123 0.000000 9 H 3.065693 1.115148 1.754637 0.000000 10 C 2.842201 1.528388 2.198064 2.154568 0.000000 11 H 3.731232 2.136843 2.911038 2.199685 1.117654 12 H 3.511885 2.248723 2.451995 2.900264 1.098084 13 C 2.546925 2.527819 3.280798 3.294927 1.562803 14 H 1.827083 2.590237 3.057485 3.597640 2.133152 15 H 3.321595 3.377151 3.937350 4.198875 2.174419 16 H 3.746945 3.882827 4.903932 4.184606 3.220761 11 12 13 14 15 11 H 0.000000 12 H 1.745485 0.000000 13 C 2.211804 2.186663 0.000000 14 H 3.098474 2.539875 1.194983 0.000000 15 H 2.795797 2.291975 1.087197 1.562005 0.000000 16 H 3.166784 4.085690 2.194948 3.060943 2.804500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278439 0.664952 -0.232494 2 1 0 -2.020144 1.292948 -0.716025 3 6 0 -1.297406 -0.684632 -0.224040 4 6 0 -0.095119 1.303115 0.414103 5 1 0 -0.120517 2.391936 0.390817 6 1 0 -0.137478 1.013366 1.490575 7 6 0 1.221909 0.752827 -0.185382 8 1 0 2.116759 1.100456 0.337414 9 1 0 1.298669 1.179472 -1.212824 10 6 0 1.156602 -0.769452 -0.305260 11 1 0 1.095659 -1.003109 -1.396517 12 1 0 2.035436 -1.331732 0.037200 13 6 0 -0.115469 -1.302092 0.429916 14 1 0 0.031876 -0.805778 1.506924 15 1 0 0.124553 -2.246836 0.911421 16 1 0 -1.977289 -1.379031 -0.730040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8469765 4.5564286 2.7949984 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.8772899745 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991563 -0.004620 -0.000039 -0.129541 Ang= -14.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.316567107044E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 0.000327155 0.019723765 0.002412366 2 1 0.002830810 -0.000636757 -0.001886283 3 6 0.010392122 0.011182228 0.000406275 4 6 0.000792136 -0.011481520 -0.003596686 5 1 -0.004972131 -0.002803050 0.003163913 6 1 0.000033003 -0.006176312 -0.001621993 7 6 -0.009423145 0.003368592 0.008038980 8 1 0.000696120 -0.002826999 -0.004938277 9 1 0.002012783 -0.002526414 0.000278387 10 6 0.002480518 0.018305792 0.003836610 11 1 0.002676519 0.001282009 -0.005122207 12 1 -0.002104711 -0.007276151 -0.000385337 13 6 0.013842497 -0.063682733 -0.009114112 14 1 -0.007009446 0.018320543 0.008234463 15 1 -0.005026262 0.034047127 0.003949580 16 1 -0.007547968 -0.008820120 -0.003655679 ------------------------------------------------------------------- Cartesian Forces: Max 0.063682733 RMS 0.012629765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019285039 RMS 0.005387256 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.05D-02 DEPred=-1.96D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 4.0363D+00 2.0258D+00 Trust test= 1.04D+00 RLast= 6.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00551 0.00985 0.01315 0.01648 Eigenvalues --- 0.02078 0.02958 0.03621 0.04428 0.04772 Eigenvalues --- 0.04945 0.05374 0.06115 0.07019 0.07182 Eigenvalues --- 0.07923 0.08121 0.09367 0.09619 0.10706 Eigenvalues --- 0.12063 0.14556 0.16092 0.17415 0.18816 Eigenvalues --- 0.19499 0.23569 0.26244 0.26838 0.28694 Eigenvalues --- 0.35981 0.36761 0.37140 0.37223 0.37230 Eigenvalues --- 0.37230 0.37231 0.37282 0.38424 0.39495 Eigenvalues --- 0.50729 0.55762 RFO step: Lambda=-2.49802719D-02 EMin= 2.93852378D-03 Quartic linear search produced a step of 1.24448. Iteration 1 RMS(Cart)= 0.08563321 RMS(Int)= 0.05591201 Iteration 2 RMS(Cart)= 0.03682267 RMS(Int)= 0.01642015 Iteration 3 RMS(Cart)= 0.00726054 RMS(Int)= 0.01464262 Iteration 4 RMS(Cart)= 0.00035785 RMS(Int)= 0.01464064 Iteration 5 RMS(Cart)= 0.00001471 RMS(Int)= 0.01464064 Iteration 6 RMS(Cart)= 0.00000086 RMS(Int)= 0.01464064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05130 -0.00310 0.00216 -0.00728 -0.00512 2.04617 R2 2.55064 -0.00298 0.01608 -0.01906 0.00262 2.55327 R3 2.81917 0.01422 -0.00493 0.03275 0.03144 2.85061 R4 2.80667 -0.00113 0.09818 -0.12951 -0.02976 2.77691 R5 2.07050 -0.00852 0.00182 -0.01883 -0.01702 2.05348 R6 2.05860 0.00608 0.00056 0.01844 0.01899 2.07760 R7 2.10816 0.00315 0.00490 0.00457 0.00947 2.11763 R8 2.92558 0.00164 0.01386 -0.00403 -0.00016 2.92542 R9 2.06570 0.00252 -0.00219 0.00925 0.00706 2.07276 R10 2.10732 -0.00109 -0.00040 -0.00342 -0.00382 2.10350 R11 2.88823 0.01107 0.00912 0.03419 0.03674 2.92498 R12 2.11206 -0.00336 -0.00712 -0.00943 -0.01655 2.09551 R13 2.07508 0.00010 0.00203 0.00096 0.00299 2.07807 R14 2.95327 -0.00278 0.00349 -0.02335 -0.01326 2.94001 R15 2.25819 -0.01929 -0.00164 -0.07734 -0.07898 2.17921 R16 2.05450 0.00129 0.01130 -0.00154 0.00976 2.06427 A1 2.17931 -0.00239 -0.00077 -0.01696 -0.01934 2.15998 A2 2.08010 -0.00150 -0.00734 -0.01373 -0.02255 2.05755 A3 2.02211 0.00391 0.00722 0.03027 0.04066 2.06277 A4 1.99025 0.00227 -0.01406 0.02998 0.01779 2.00804 A5 2.26468 -0.00861 -0.00582 -0.03815 -0.04333 2.22135 A6 2.01936 0.00646 0.01474 0.01399 0.02640 2.04576 A7 1.98209 0.00324 -0.03388 0.01884 -0.01148 1.97061 A8 1.85147 0.00378 0.01558 0.02951 0.04608 1.89755 A9 1.93360 -0.00762 0.03918 -0.04816 -0.01600 1.91760 A10 1.85390 -0.00161 0.00224 -0.00737 -0.00611 1.84779 A11 1.94639 0.00233 -0.00377 0.00895 0.00478 1.95117 A12 1.88981 0.00015 -0.02012 0.00076 -0.01514 1.87467 A13 1.98032 -0.00347 -0.00226 -0.03950 -0.03504 1.94528 A14 1.85390 0.00147 -0.01143 0.02887 0.01235 1.86625 A15 1.92629 0.00153 0.03023 0.00242 0.02689 1.95318 A16 1.83654 0.00055 -0.00936 0.00973 0.00027 1.83681 A17 1.97060 0.00188 -0.03394 0.00798 -0.02327 1.94733 A18 1.88782 -0.00202 0.02812 -0.00620 0.02136 1.90918 A19 1.86203 -0.00001 0.02572 0.01150 0.02534 1.88737 A20 2.03907 -0.00229 0.00036 -0.04071 -0.03880 2.00028 A21 1.91489 0.00152 -0.02681 0.02620 0.01429 1.92918 A22 1.81429 0.00136 -0.01277 0.01839 0.00936 1.82365 A23 1.92162 -0.00292 0.04584 -0.03275 0.01339 1.93501 A24 1.90733 0.00202 -0.02398 0.01445 -0.02129 1.88604 A25 1.87437 -0.00184 0.04054 -0.01429 0.00865 1.88302 A26 1.89895 -0.00412 0.12113 -0.06313 0.06538 1.96433 A27 2.39199 -0.01895 -0.22129 -0.10742 -0.31319 2.07880 A28 1.75388 0.00668 -0.01305 0.09540 0.07147 1.82534 A29 1.90161 0.01656 0.08304 0.05987 0.05633 1.95793 A30 1.50528 0.00913 0.09560 0.11481 0.23101 1.73629 D1 3.07276 0.00019 -0.06181 0.02388 -0.03442 3.03834 D2 0.08225 -0.00149 -0.01246 -0.02743 -0.04472 0.03753 D3 -0.00614 -0.00013 -0.04264 0.03225 -0.01365 -0.01979 D4 -2.99664 -0.00181 0.00672 -0.01906 -0.02395 -3.02060 D5 0.06425 -0.00230 -0.00959 -0.04213 -0.05380 0.01045 D6 2.09388 -0.00014 -0.01506 -0.02241 -0.03838 2.05550 D7 -2.14213 -0.00175 -0.01046 -0.02956 -0.03854 -2.18067 D8 -3.13626 -0.00205 -0.02745 -0.05024 -0.07338 3.07354 D9 -1.10663 0.00011 -0.03292 -0.03052 -0.05796 -1.16459 D10 0.94055 -0.00150 -0.02831 -0.03767 -0.05812 0.88242 D11 -0.99178 -0.00075 0.04248 -0.00942 0.04471 -0.94707 D12 0.89230 0.00424 0.09163 0.06543 0.16543 1.05773 D13 2.73051 0.00165 0.30488 0.10384 0.34840 3.07891 D14 2.02104 -0.00066 -0.00065 0.02924 0.04759 2.06863 D15 -2.37806 0.00433 0.04850 0.10409 0.16831 -2.20975 D16 -0.53985 0.00174 0.26175 0.14250 0.35127 -0.18857 D17 -3.02069 0.00134 0.08177 0.04449 0.12561 -2.89508 D18 1.25334 0.00159 0.10149 0.03566 0.13616 1.38950 D19 -0.78906 0.00237 0.05938 0.02544 0.08830 -0.70076 D20 1.03644 0.00123 0.09871 0.05045 0.14949 1.18593 D21 -0.97271 0.00148 0.11842 0.04162 0.16004 -0.81267 D22 -3.01512 0.00226 0.07632 0.03140 0.11218 -2.90294 D23 -0.99717 0.00178 0.11052 0.05387 0.16332 -0.83385 D24 -3.00632 0.00203 0.13023 0.04505 0.17387 -2.83245 D25 1.23446 0.00280 0.08813 0.03482 0.12601 1.36047 D26 1.91860 -0.00049 -0.00094 0.01440 0.00757 1.92617 D27 -2.34522 -0.00011 0.00124 0.02223 0.01413 -2.33109 D28 -0.16262 0.00217 -0.05610 0.03257 -0.03235 -0.19496 D29 -2.12763 -0.00241 -0.00579 -0.03054 -0.03619 -2.16381 D30 -0.10826 -0.00202 -0.00361 -0.02271 -0.02963 -0.13789 D31 2.07434 0.00026 -0.06095 -0.01237 -0.07611 1.99823 D32 -0.10268 -0.00193 -0.01847 -0.01795 -0.03604 -0.13873 D33 1.91668 -0.00154 -0.01629 -0.01012 -0.02949 1.88719 D34 -2.18390 0.00074 -0.07363 0.00022 -0.07597 -2.25986 D35 1.05078 -0.00055 0.00098 -0.02124 -0.01884 1.03194 D36 -0.93314 0.00178 -0.13863 0.01278 -0.12969 -1.06284 D37 -2.49713 -0.01333 -0.25073 -0.15400 -0.43064 -2.92777 D38 -0.99345 0.00029 -0.04159 -0.03150 -0.06735 -1.06079 D39 -2.97737 0.00262 -0.18121 0.00252 -0.17820 3.12761 D40 1.74183 -0.01250 -0.29331 -0.16426 -0.47915 1.26268 D41 -2.97578 -0.00087 -0.03855 -0.04371 -0.07380 -3.04958 D42 1.32348 0.00147 -0.17816 -0.00969 -0.18465 1.13883 D43 -0.24050 -0.01365 -0.29026 -0.17647 -0.48560 -0.72611 Item Value Threshold Converged? Maximum Force 0.019285 0.000450 NO RMS Force 0.005387 0.000300 NO Maximum Displacement 0.664999 0.001800 NO RMS Displacement 0.113444 0.001200 NO Predicted change in Energy=-2.474489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055822 -2.653288 1.237932 2 1 0 -1.084829 -2.339665 1.361291 3 6 0 0.961165 -1.804259 0.972520 4 6 0 0.272904 -4.105643 1.478982 5 1 0 -0.607730 -4.703913 1.753338 6 1 0 0.660245 -4.549745 0.525835 7 6 0 1.398603 -4.222043 2.535276 8 1 0 1.830411 -5.230189 2.552020 9 1 0 0.921963 -4.091261 3.532654 10 6 0 2.487684 -3.139596 2.340349 11 1 0 2.416162 -2.422269 3.182949 12 1 0 3.520135 -3.515409 2.385886 13 6 0 2.298144 -2.414037 0.977225 14 1 0 2.407002 -3.247075 0.187260 15 1 0 3.162691 -1.801015 0.712611 16 1 0 0.908530 -0.722829 0.880017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082789 0.000000 3 C 1.351132 2.150324 0.000000 4 C 1.508476 2.230687 2.454908 0.000000 5 H 2.185249 2.443562 3.388083 1.099416 0.000000 6 H 2.148577 2.937298 2.797816 1.120602 1.771523 7 C 2.501889 3.330018 2.911913 1.548065 2.206580 8 H 3.453277 4.274528 3.871357 2.200419 2.619043 9 H 2.879163 3.436585 3.433103 2.153846 2.425133 10 C 2.814470 3.789629 2.446291 2.565238 3.517564 11 H 3.153913 3.947429 2.717526 3.214157 4.048902 12 H 3.853378 4.861879 3.387324 3.422771 4.341881 13 C 2.380413 3.405517 1.469478 2.686054 3.780210 14 H 2.742626 3.794025 2.188332 2.638192 3.696429 15 H 3.370632 4.330399 2.216817 3.774851 4.870935 16 H 2.187407 2.611372 1.086655 3.493738 4.348652 6 7 8 9 10 6 H 0.000000 7 C 2.165737 0.000000 8 H 2.436743 1.096858 0.000000 9 H 3.052813 1.113127 1.756155 0.000000 10 C 2.936071 1.547832 2.201679 2.186032 0.000000 11 H 3.830098 2.166585 2.936936 2.267257 1.108895 12 H 3.564914 2.241105 2.413139 2.897789 1.099666 13 C 2.729050 2.550605 3.260286 3.352189 1.555785 14 H 2.205162 2.735071 3.139632 3.756281 2.157279 15 H 3.721913 3.506493 4.113105 4.268340 2.212908 16 H 3.851282 3.901865 4.895074 4.287539 3.235283 11 12 13 14 15 11 H 0.000000 12 H 1.746145 0.000000 13 C 2.208895 2.165781 0.000000 14 H 3.107176 2.478916 1.153190 0.000000 15 H 2.654398 2.422140 1.092363 1.714103 0.000000 16 H 3.234895 4.109334 2.191041 3.016148 2.504346 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.194154 1.416174 -0.227403 2 1 0 -0.131707 2.371386 -0.733467 3 6 0 -1.311825 0.657899 -0.190166 4 6 0 1.067639 0.855851 0.380396 5 1 0 1.937782 1.513510 0.242370 6 1 0 0.924118 0.765933 1.488125 7 6 0 1.329747 -0.567220 -0.169760 8 1 0 2.084535 -1.094966 0.425955 9 1 0 1.785146 -0.446058 -1.178216 10 6 0 0.023785 -1.389123 -0.291101 11 1 0 -0.200359 -1.523992 -1.368700 12 1 0 0.088061 -2.412308 0.106674 13 6 0 -1.147028 -0.663191 0.431871 14 1 0 -0.810632 -0.594725 1.532778 15 1 0 -2.021190 -1.307408 0.550544 16 1 0 -2.264733 0.866288 -0.669080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7450029 4.5740522 2.7266634 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2795207391 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885901 0.002192 0.003070 0.463860 Ang= 55.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.743254983868E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0004 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 0.002959819 0.008296072 0.001020199 2 1 0.000362312 -0.001092852 -0.002579204 3 6 -0.016660204 -0.001316738 0.004070982 4 6 0.005055063 0.000675299 -0.006639605 5 1 -0.000411342 0.001085283 0.002150281 6 1 -0.003742390 0.000661271 0.001985600 7 6 -0.002464239 0.006332565 0.005019047 8 1 0.001100933 -0.001442314 -0.003112719 9 1 0.003237113 0.000062953 -0.000826375 10 6 -0.001326391 0.002631750 -0.000782931 11 1 -0.000048108 0.001659800 -0.003086883 12 1 -0.001553130 -0.006438862 0.001100888 13 6 0.026557285 -0.030376202 -0.006512924 14 1 -0.006157375 0.012980460 0.006994016 15 1 -0.001698194 0.010066121 0.004413085 16 1 -0.005211150 -0.003784606 -0.003213458 ------------------------------------------------------------------- Cartesian Forces: Max 0.030376202 RMS 0.007555816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016457480 RMS 0.003394860 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.42D-02 DEPred=-2.47D-02 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 4.0363D+00 3.6156D+00 Trust test= 9.79D-01 RLast= 1.21D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00546 0.00963 0.01339 0.01646 Eigenvalues --- 0.02480 0.03139 0.03684 0.03951 0.04838 Eigenvalues --- 0.04860 0.05307 0.06140 0.06851 0.07569 Eigenvalues --- 0.08035 0.08273 0.08739 0.09521 0.10542 Eigenvalues --- 0.12101 0.14314 0.16067 0.17327 0.18956 Eigenvalues --- 0.19810 0.24282 0.26488 0.27012 0.29371 Eigenvalues --- 0.35880 0.36554 0.37144 0.37223 0.37230 Eigenvalues --- 0.37231 0.37257 0.37498 0.38128 0.39497 Eigenvalues --- 0.51082 0.55614 RFO step: Lambda=-1.19887457D-02 EMin= 2.90113831D-03 Quartic linear search produced a step of 0.41189. Iteration 1 RMS(Cart)= 0.08155235 RMS(Int)= 0.01576438 Iteration 2 RMS(Cart)= 0.01166736 RMS(Int)= 0.00372351 Iteration 3 RMS(Cart)= 0.00027928 RMS(Int)= 0.00370980 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00370980 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00370980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 -0.00095 -0.00211 -0.00678 -0.00889 2.03728 R2 2.55327 -0.01051 0.00108 -0.02982 -0.02821 2.52506 R3 2.85061 -0.00153 0.01295 -0.01878 -0.00671 2.84389 R4 2.77691 0.01646 -0.01226 0.14446 0.13365 2.91056 R5 2.05348 -0.00324 -0.00701 -0.02687 -0.03388 2.01960 R6 2.07760 0.00028 0.00782 -0.00022 0.00761 2.08520 R7 2.11763 -0.00324 0.00390 -0.01760 -0.01370 2.10393 R8 2.92542 0.00126 -0.00006 0.00012 -0.00186 2.92355 R9 2.07276 0.00171 0.00291 0.00377 0.00668 2.07944 R10 2.10350 -0.00212 -0.00157 -0.01362 -0.01519 2.08832 R11 2.92498 -0.00425 0.01513 -0.01654 -0.00197 2.92301 R12 2.09551 -0.00127 -0.00682 -0.00986 -0.01667 2.07883 R13 2.07807 0.00079 0.00123 -0.00268 -0.00144 2.07662 R14 2.94001 -0.00371 -0.00546 -0.01427 -0.01828 2.92173 R15 2.17921 -0.01475 -0.03253 -0.07646 -0.10899 2.07023 R16 2.06427 0.00324 0.00402 0.00489 0.00891 2.07318 A1 2.15998 0.00063 -0.00797 0.01303 0.00545 2.16542 A2 2.05755 0.00011 -0.00929 -0.00284 -0.01174 2.04580 A3 2.06277 -0.00073 0.01675 -0.00840 0.00745 2.07022 A4 2.00804 0.00129 0.00733 0.03595 0.04473 2.05277 A5 2.22135 -0.00577 -0.01785 -0.08233 -0.10104 2.12031 A6 2.04576 0.00459 0.01087 0.04950 0.05948 2.10524 A7 1.97061 -0.00183 -0.00473 -0.01832 -0.02199 1.94862 A8 1.89755 0.00027 0.01898 0.00303 0.02163 1.91918 A9 1.91760 0.00140 -0.00659 0.01090 0.00251 1.92011 A10 1.84779 0.00008 -0.00252 0.00075 -0.00179 1.84601 A11 1.95117 -0.00036 0.00197 -0.01317 -0.01144 1.93974 A12 1.87467 0.00052 -0.00623 0.01879 0.01326 1.88794 A13 1.94528 -0.00052 -0.01443 -0.02837 -0.04236 1.90293 A14 1.86625 0.00040 0.00509 0.02826 0.03277 1.89902 A15 1.95318 0.00145 0.01108 0.02387 0.03425 1.98743 A16 1.83681 0.00086 0.00011 0.01364 0.01420 1.85101 A17 1.94733 -0.00122 -0.00959 -0.01949 -0.02829 1.91904 A18 1.90918 -0.00098 0.00880 -0.01649 -0.00979 1.89939 A19 1.88737 0.00012 0.01044 0.00977 0.01859 1.90596 A20 2.00028 -0.00209 -0.01598 -0.06011 -0.07677 1.92350 A21 1.92918 -0.00062 0.00589 0.02085 0.03079 1.95997 A22 1.82365 0.00114 0.00385 0.02363 0.02868 1.85233 A23 1.93501 -0.00090 0.00552 -0.03639 -0.03252 1.90250 A24 1.88604 0.00239 -0.00877 0.04007 0.03028 1.91632 A25 1.88302 -0.00110 0.00356 -0.01210 -0.01541 1.86761 A26 1.96433 -0.00561 0.02693 -0.13281 -0.10316 1.86117 A27 2.07880 -0.00132 -0.12900 0.06415 -0.07013 2.00867 A28 1.82534 0.00429 0.02944 0.09557 0.12275 1.94809 A29 1.95793 0.00149 0.02320 -0.06082 -0.06309 1.89484 A30 1.73629 0.00308 0.09515 0.05123 0.14830 1.88459 D1 3.03834 0.00016 -0.01418 0.00923 -0.00550 3.03284 D2 0.03753 -0.00124 -0.01842 -0.02310 -0.04103 -0.00350 D3 -0.01979 0.00000 -0.00562 -0.01632 -0.02378 -0.04357 D4 -3.02060 -0.00140 -0.00987 -0.04865 -0.05931 -3.07991 D5 0.01045 -0.00193 -0.02216 -0.05857 -0.08080 -0.07036 D6 2.05550 -0.00276 -0.01581 -0.06663 -0.08245 1.97305 D7 -2.18067 -0.00118 -0.01587 -0.03603 -0.05185 -2.23252 D8 3.07354 -0.00175 -0.03023 -0.03375 -0.06301 3.01053 D9 -1.16459 -0.00258 -0.02387 -0.04180 -0.06467 -1.22926 D10 0.88242 -0.00100 -0.02394 -0.01120 -0.03406 0.84836 D11 -0.94707 0.00062 0.01842 0.06066 0.08358 -0.86350 D12 1.05773 0.00208 0.06814 0.09650 0.16566 1.22339 D13 3.07891 0.00071 0.14350 0.10411 0.23382 -2.97046 D14 2.06863 0.00101 0.01960 0.07839 0.10517 2.17380 D15 -2.20975 0.00248 0.06932 0.11422 0.18725 -2.02251 D16 -0.18857 0.00110 0.14468 0.12183 0.25541 0.06684 D17 -2.89508 -0.00083 0.05174 0.00554 0.05773 -2.83735 D18 1.38950 -0.00182 0.05608 -0.01225 0.04491 1.43442 D19 -0.70076 -0.00172 0.03637 -0.02393 0.01343 -0.68733 D20 1.18593 0.00076 0.06157 0.03096 0.09258 1.27851 D21 -0.81267 -0.00023 0.06592 0.01316 0.07977 -0.73290 D22 -2.90294 -0.00012 0.04621 0.00148 0.04829 -2.85465 D23 -0.83385 0.00056 0.06727 0.02600 0.09314 -0.74071 D24 -2.83245 -0.00043 0.07161 0.00820 0.08032 -2.75213 D25 1.36047 -0.00033 0.05190 -0.00348 0.04884 1.40931 D26 1.92617 -0.00156 0.00312 -0.00058 0.00276 1.92893 D27 -2.33109 -0.00129 0.00582 0.00005 0.00513 -2.32596 D28 -0.19496 -0.00015 -0.01332 0.02518 0.01146 -0.18351 D29 -2.16381 -0.00206 -0.01490 -0.03493 -0.04922 -2.21304 D30 -0.13789 -0.00180 -0.01220 -0.03429 -0.04685 -0.18474 D31 1.99823 -0.00065 -0.03135 -0.00917 -0.04052 1.95771 D32 -0.13873 -0.00232 -0.01485 -0.03972 -0.05389 -0.19262 D33 1.88719 -0.00205 -0.01215 -0.03909 -0.05151 1.83568 D34 -2.25986 -0.00091 -0.03129 -0.01396 -0.04519 -2.30505 D35 1.03194 -0.00349 -0.00776 -0.08945 -0.09756 0.93438 D36 -1.06284 0.00131 -0.05342 0.02026 -0.03281 -1.09565 D37 -2.92777 -0.00500 -0.17738 -0.06285 -0.24316 3.11226 D38 -1.06079 -0.00264 -0.02774 -0.09166 -0.11926 -1.18005 D39 3.12761 0.00215 -0.07340 0.01806 -0.05450 3.07311 D40 1.26268 -0.00415 -0.19735 -0.06506 -0.26485 0.99783 D41 -3.04958 -0.00487 -0.03040 -0.12321 -0.15273 3.08088 D42 1.13883 -0.00008 -0.07606 -0.01350 -0.08797 1.05085 D43 -0.72611 -0.00638 -0.20001 -0.09661 -0.29832 -1.02443 Item Value Threshold Converged? Maximum Force 0.016457 0.000450 NO RMS Force 0.003395 0.000300 NO Maximum Displacement 0.375046 0.001800 NO RMS Displacement 0.087543 0.001200 NO Predicted change in Energy=-1.001633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059491 -2.661023 1.213184 2 1 0 -1.086658 -2.346412 1.303799 3 6 0 0.953815 -1.836709 0.931833 4 6 0 0.245919 -4.105860 1.502948 5 1 0 -0.649707 -4.649827 1.848689 6 1 0 0.570998 -4.620035 0.570476 7 6 0 1.393676 -4.207718 2.535290 8 1 0 1.814289 -5.224100 2.505056 9 1 0 0.973035 -4.081071 3.549314 10 6 0 2.517167 -3.165122 2.327133 11 1 0 2.489246 -2.434170 3.148770 12 1 0 3.501193 -3.650962 2.384021 13 6 0 2.380146 -2.415768 0.981712 14 1 0 2.471970 -3.097329 0.128952 15 1 0 3.185856 -1.674534 0.911077 16 1 0 0.795803 -0.791597 0.773891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078083 0.000000 3 C 1.336204 2.135810 0.000000 4 C 1.504923 2.216096 2.444655 0.000000 5 H 2.169692 2.406980 3.365344 1.103442 0.000000 6 H 2.155996 2.907739 2.832672 1.113353 1.767721 7 C 2.500385 3.336627 2.895900 1.547078 2.200521 8 H 3.427734 4.259062 3.832737 2.171283 2.613788 9 H 2.922354 3.506239 3.448005 2.171848 2.418450 10 C 2.852046 3.834717 2.481051 2.592843 3.530205 11 H 3.208430 4.024762 2.762123 3.245889 4.056152 12 H 3.876766 4.890512 3.448116 3.402944 4.302823 13 C 2.462836 3.482425 1.540201 2.771827 3.862989 14 H 2.788229 3.822038 2.130394 2.803623 3.887495 15 H 3.405394 4.342813 2.238021 3.860684 4.943989 16 H 2.102204 2.498382 1.068725 3.437766 4.258008 6 7 8 9 10 6 H 0.000000 7 C 2.169630 0.000000 8 H 2.377660 1.100393 0.000000 9 H 3.053783 1.105089 1.762015 0.000000 10 C 2.998364 1.546792 2.182907 2.171872 0.000000 11 H 3.886551 2.173040 2.941708 2.274118 1.100072 12 H 3.579677 2.185060 2.309775 2.816822 1.098902 13 C 2.881133 2.568620 3.244611 3.368349 1.546112 14 H 2.475333 2.861143 3.256006 3.861791 2.199690 15 H 3.953412 3.502427 4.125698 4.200986 2.161993 16 H 3.840423 3.889712 4.866347 4.307554 3.318023 11 12 13 14 15 11 H 0.000000 12 H 1.757686 0.000000 13 C 2.169881 2.179202 0.000000 14 H 3.091825 2.539910 1.095517 0.000000 15 H 2.463653 2.485008 1.097080 1.773611 0.000000 16 H 3.347514 4.252955 2.278435 2.922650 2.551618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.849621 1.170411 -0.214519 2 1 0 1.556225 1.830458 -0.691290 3 6 0 -0.467947 1.388755 -0.172339 4 6 0 1.386809 -0.110563 0.364557 5 1 0 2.462534 -0.233796 0.151923 6 1 0 1.297839 -0.092770 1.474207 7 6 0 0.571866 -1.314017 -0.165553 8 1 0 0.754333 -2.184329 0.482618 9 1 0 0.954747 -1.591248 -1.164437 10 6 0 -0.947454 -1.043528 -0.270758 11 1 0 -1.234298 -0.998222 -1.331807 12 1 0 -1.512884 -1.880069 0.162916 13 6 0 -1.357050 0.278483 0.418432 14 1 0 -1.153186 0.252683 1.494504 15 1 0 -2.435763 0.424164 0.281538 16 1 0 -0.904611 2.255882 -0.619092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6224728 4.5956780 2.6595373 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8465132668 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.928683 0.000317 0.004363 0.370847 Ang= 43.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.201636667339E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0001 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 0.001542595 -0.007776884 0.001888003 2 1 -0.002766621 0.000389487 -0.002634832 3 6 0.018483268 -0.006460219 0.005826958 4 6 0.002671179 0.000990014 0.000415502 5 1 0.000744537 0.000243776 0.001483800 6 1 -0.001988455 0.001568070 0.000093102 7 6 -0.000683549 0.001369603 0.000214598 8 1 0.000945778 -0.001878094 -0.000316930 9 1 -0.000255763 0.000046835 0.000658332 10 6 -0.004519745 -0.004926942 -0.006452353 11 1 -0.000058456 0.002401108 0.001953127 12 1 0.002019010 -0.001607647 -0.000312083 13 6 -0.022989440 0.008773360 0.007756503 14 1 0.004567174 -0.004185911 -0.003435696 15 1 -0.003102458 0.004555555 -0.002816237 16 1 0.005390944 0.006497889 -0.004321792 ------------------------------------------------------------------- Cartesian Forces: Max 0.022989440 RMS 0.005534386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021854280 RMS 0.003172577 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.42D-03 DEPred=-1.00D-02 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 5.0454D+00 2.4834D+00 Trust test= 5.41D-01 RLast= 8.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00510 0.00951 0.01261 0.01615 Eigenvalues --- 0.02479 0.03152 0.03671 0.04713 0.04902 Eigenvalues --- 0.05216 0.05661 0.06076 0.06920 0.08045 Eigenvalues --- 0.08232 0.08286 0.08564 0.09580 0.10776 Eigenvalues --- 0.12261 0.15045 0.16103 0.18128 0.19304 Eigenvalues --- 0.20431 0.25163 0.27047 0.27660 0.32529 Eigenvalues --- 0.35969 0.36567 0.37127 0.37220 0.37228 Eigenvalues --- 0.37231 0.37240 0.37387 0.38642 0.39733 Eigenvalues --- 0.50993 0.55339 RFO step: Lambda=-4.48347752D-03 EMin= 2.82238467D-03 Quartic linear search produced a step of -0.23066. Iteration 1 RMS(Cart)= 0.04310902 RMS(Int)= 0.00210581 Iteration 2 RMS(Cart)= 0.00188209 RMS(Int)= 0.00088159 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00088159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03728 0.00253 0.00205 0.00703 0.00908 2.04636 R2 2.52506 0.00558 0.00651 -0.00577 0.00096 2.52602 R3 2.84389 -0.00171 0.00155 -0.01807 -0.01636 2.82753 R4 2.91056 -0.02185 -0.03083 -0.04243 -0.07317 2.83738 R5 2.01960 0.00620 0.00782 0.01036 0.01817 2.03777 R6 2.08520 -0.00026 -0.00175 -0.00255 -0.00430 2.08090 R7 2.10393 -0.00138 0.00316 -0.00893 -0.00577 2.09816 R8 2.92355 -0.00258 0.00043 -0.00605 -0.00617 2.91739 R9 2.07944 0.00210 -0.00154 0.00579 0.00425 2.08369 R10 2.08832 0.00071 0.00350 -0.00088 0.00262 2.09094 R11 2.92301 -0.00230 0.00045 -0.02388 -0.02371 2.89930 R12 2.07883 0.00306 0.00385 0.00342 0.00727 2.08610 R13 2.07662 0.00250 0.00033 0.00832 0.00865 2.08528 R14 2.92173 -0.00126 0.00422 -0.01300 -0.00839 2.91334 R15 2.07023 0.00566 0.02514 -0.00591 0.01923 2.08946 R16 2.07318 0.00098 -0.00206 0.01020 0.00815 2.08133 A1 2.16542 0.00008 -0.00126 0.00539 0.00340 2.16883 A2 2.04580 0.00064 0.00271 0.00332 0.00533 2.05113 A3 2.07022 -0.00067 -0.00172 -0.00603 -0.00714 2.06308 A4 2.05277 -0.00043 -0.01032 0.00906 -0.00225 2.05052 A5 2.12031 0.00688 0.02331 0.02683 0.04792 2.16823 A6 2.10524 -0.00632 -0.01372 -0.02494 -0.04082 2.06442 A7 1.94862 0.00109 0.00507 -0.01071 -0.00600 1.94262 A8 1.91918 -0.00241 -0.00499 -0.01914 -0.02398 1.89520 A9 1.92011 0.00103 -0.00058 0.02693 0.02660 1.94671 A10 1.84601 0.00031 0.00041 0.00381 0.00409 1.85010 A11 1.93974 -0.00125 0.00264 -0.00843 -0.00545 1.93429 A12 1.88794 0.00115 -0.00306 0.00654 0.00328 1.89122 A13 1.90293 0.00054 0.00977 -0.00549 0.00450 1.90742 A14 1.89902 0.00155 -0.00756 0.01013 0.00277 1.90179 A15 1.98743 -0.00342 -0.00790 0.00081 -0.00778 1.97965 A16 1.85101 -0.00044 -0.00328 0.00290 -0.00057 1.85044 A17 1.91904 0.00171 0.00652 -0.01043 -0.00391 1.91513 A18 1.89939 0.00026 0.00226 0.00251 0.00552 1.90491 A19 1.90596 -0.00055 -0.00429 -0.00182 -0.00627 1.89969 A20 1.92350 -0.00045 0.01771 -0.00829 0.00939 1.93289 A21 1.95997 0.00177 -0.00710 0.00351 -0.00352 1.95645 A22 1.85233 0.00051 -0.00662 0.00568 -0.00096 1.85137 A23 1.90250 -0.00128 0.00750 -0.01108 -0.00351 1.89898 A24 1.91632 -0.00008 -0.00698 0.01197 0.00471 1.92103 A25 1.86761 0.00348 0.00355 0.03940 0.04366 1.91127 A26 1.86117 0.00262 0.02379 0.04109 0.06518 1.92636 A27 2.00867 -0.00620 0.01618 -0.11285 -0.09560 1.91307 A28 1.94809 -0.00381 -0.02831 -0.02139 -0.05072 1.89737 A29 1.89484 0.00392 0.01455 0.03470 0.05133 1.94618 A30 1.88459 -0.00030 -0.03421 0.01723 -0.01528 1.86931 D1 3.03284 0.00108 0.00127 0.05254 0.05510 3.08794 D2 -0.00350 0.00013 0.00946 -0.06391 -0.05691 -0.06041 D3 -0.04357 -0.00002 0.00548 0.00233 0.00906 -0.03451 D4 -3.07991 -0.00097 0.01368 -0.11412 -0.10296 3.10032 D5 -0.07036 -0.00118 0.01864 -0.07856 -0.06032 -0.13067 D6 1.97305 -0.00165 0.01902 -0.09247 -0.07362 1.89943 D7 -2.23252 -0.00108 0.01196 -0.07963 -0.06838 -2.30090 D8 3.01053 -0.00017 0.01453 -0.03168 -0.01744 2.99308 D9 -1.22926 -0.00064 0.01492 -0.04559 -0.03074 -1.26000 D10 0.84836 -0.00007 0.00786 -0.03275 -0.02550 0.82286 D11 -0.86350 0.00116 -0.01928 0.03676 0.01671 -0.84679 D12 1.22339 -0.00012 -0.03821 0.05359 0.01799 1.24138 D13 -2.97046 -0.00242 -0.05393 0.03551 -0.01653 -2.98698 D14 2.17380 0.00294 -0.02426 0.15541 0.12736 2.30115 D15 -2.02251 0.00166 -0.04319 0.17224 0.12864 -1.89386 D16 0.06684 -0.00065 -0.05891 0.15416 0.09412 0.16096 D17 -2.83735 0.00173 -0.01332 0.03178 0.01838 -2.81897 D18 1.43442 0.00113 -0.01036 0.02581 0.01511 1.44953 D19 -0.68733 0.00196 -0.00310 0.01466 0.01124 -0.67609 D20 1.27851 0.00048 -0.02136 0.03218 0.01080 1.28932 D21 -0.73290 -0.00013 -0.01840 0.02621 0.00753 -0.72538 D22 -2.85465 0.00071 -0.01114 0.01506 0.00366 -2.85099 D23 -0.74071 0.00011 -0.02148 0.02839 0.00696 -0.73375 D24 -2.75213 -0.00049 -0.01853 0.02242 0.00368 -2.74845 D25 1.40931 0.00035 -0.01127 0.01127 -0.00018 1.40913 D26 1.92893 0.00018 -0.00064 0.01416 0.01350 1.94243 D27 -2.32596 0.00021 -0.00118 0.01524 0.01400 -2.31196 D28 -0.18351 0.00102 -0.00264 0.02712 0.02444 -0.15907 D29 -2.21304 -0.00026 0.01135 -0.00034 0.01090 -2.20214 D30 -0.18474 -0.00022 0.01081 0.00074 0.01140 -0.17334 D31 1.95771 0.00058 0.00935 0.01261 0.02185 1.97955 D32 -0.19262 0.00030 0.01243 -0.00121 0.01118 -0.18144 D33 1.83568 0.00034 0.01188 -0.00013 0.01167 1.84736 D34 -2.30505 0.00115 0.01042 0.01174 0.02212 -2.28294 D35 0.93438 0.00134 0.02250 -0.04938 -0.02717 0.90721 D36 -1.09565 -0.00183 0.00757 -0.11067 -0.10303 -1.19868 D37 3.11226 -0.00167 0.05609 -0.14116 -0.08469 3.02757 D38 -1.18005 0.00177 0.02751 -0.04175 -0.01466 -1.19470 D39 3.07311 -0.00140 0.01257 -0.10303 -0.09051 2.98260 D40 0.99783 -0.00124 0.06109 -0.13352 -0.07217 0.92566 D41 3.08088 0.00193 0.03523 -0.04895 -0.01412 3.06675 D42 1.05085 -0.00124 0.02029 -0.11024 -0.08998 0.96087 D43 -1.02443 -0.00108 0.06881 -0.14073 -0.07164 -1.09607 Item Value Threshold Converged? Maximum Force 0.021854 0.000450 NO RMS Force 0.003173 0.000300 NO Maximum Displacement 0.192166 0.001800 NO RMS Displacement 0.043223 0.001200 NO Predicted change in Energy=-3.370772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060610 -2.657816 1.219505 2 1 0 -1.098639 -2.351155 1.252676 3 6 0 0.958302 -1.836866 0.946264 4 6 0 0.247202 -4.090204 1.523355 5 1 0 -0.647828 -4.625453 1.876899 6 1 0 0.553204 -4.593751 0.582311 7 6 0 1.401120 -4.218430 2.540899 8 1 0 1.818317 -5.237923 2.491896 9 1 0 0.993458 -4.104081 3.563166 10 6 0 2.519696 -3.190274 2.327385 11 1 0 2.512539 -2.475682 3.168778 12 1 0 3.508978 -3.678635 2.349665 13 6 0 2.345195 -2.408614 1.010071 14 1 0 2.516549 -3.098308 0.163008 15 1 0 3.084166 -1.596757 0.921345 16 1 0 0.845608 -0.798286 0.678923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082887 0.000000 3 C 1.336713 2.142286 0.000000 4 C 1.496266 2.215592 2.432330 0.000000 5 H 2.156059 2.401108 3.349919 1.101165 0.000000 6 H 2.128528 2.864824 2.810157 1.110297 1.766194 7 C 2.513614 3.375653 2.900137 1.543815 2.191975 8 H 3.436030 4.286926 3.833509 2.173415 2.614424 9 H 2.948811 3.576028 3.462611 2.172077 2.410217 10 C 2.858127 3.866713 2.485389 2.573046 3.506549 11 H 3.233255 4.089934 2.786271 3.232004 4.034649 12 H 3.880888 4.918915 3.444937 3.389890 4.289407 13 C 2.427728 3.452847 1.501479 2.737294 3.824128 14 H 2.819924 3.849052 2.152408 2.825657 3.909332 15 H 3.332321 4.263186 2.139526 3.824665 4.900395 16 H 2.138062 2.553564 1.078341 3.450779 4.279334 6 7 8 9 10 6 H 0.000000 7 C 2.167001 0.000000 8 H 2.379492 1.102642 0.000000 9 H 3.052719 1.106478 1.764542 0.000000 10 C 2.980289 1.534244 2.170683 2.166010 0.000000 11 H 3.874922 2.160244 2.927472 2.261599 1.103918 12 H 3.563366 2.184265 2.304332 2.825142 1.103481 13 C 2.858152 2.551499 3.237035 3.349640 1.541674 14 H 2.503376 2.855385 3.238704 3.859075 2.166333 15 H 3.937346 3.511235 4.162583 4.199637 2.198834 16 H 3.807938 3.933565 4.893201 4.389646 3.352850 11 12 13 14 15 11 H 0.000000 12 H 1.763783 0.000000 13 C 2.166222 2.182167 0.000000 14 H 3.069582 2.470458 1.105693 0.000000 15 H 2.479964 2.560230 1.101392 1.775365 0.000000 16 H 3.433904 4.263957 2.225214 2.889345 2.389031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.664396 1.285648 -0.214136 2 1 0 -0.958958 2.235979 -0.641628 3 6 0 -1.447484 0.203044 -0.174820 4 6 0 0.718943 1.178549 0.345965 5 1 0 1.312070 2.078874 0.121960 6 1 0 0.649465 1.125334 1.452807 7 6 0 1.437602 -0.091553 -0.157758 8 1 0 2.289328 -0.315470 0.505751 9 1 0 1.872415 0.112712 -1.154506 10 6 0 0.518068 -1.316138 -0.251327 11 1 0 0.372298 -1.572118 -1.315216 12 1 0 0.992595 -2.197654 0.212812 13 6 0 -0.859435 -1.057406 0.390781 14 1 0 -0.728942 -0.964131 1.484777 15 1 0 -1.550001 -1.897720 0.217420 16 1 0 -2.470062 0.181332 -0.516405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7182677 4.5945753 2.6647078 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1244187107 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.852026 0.001595 0.000513 -0.523497 Ang= 63.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.431235827989E-03 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0000 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 -0.003472891 0.002055927 0.000885200 2 1 -0.000204041 0.000065083 -0.001352336 3 6 -0.000873487 -0.002054716 -0.003168748 4 6 0.000079376 -0.004014721 0.001712772 5 1 -0.000644538 -0.001269736 0.001909423 6 1 -0.000949600 -0.001086591 -0.001289065 7 6 -0.002920120 -0.002703745 0.001328977 8 1 -0.000237247 -0.001757861 -0.000243943 9 1 -0.000314724 -0.000150833 0.000216381 10 6 0.001641526 0.003019252 -0.001423116 11 1 0.000974614 0.001722634 0.001379535 12 1 0.000064064 -0.000398043 -0.000648264 13 6 0.002201763 0.004809303 0.001977308 14 1 0.000401940 0.000414431 -0.002776152 15 1 0.003874640 -0.000745353 0.000922027 16 1 0.000378725 0.002094968 0.000570001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004809303 RMS 0.001853304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007257734 RMS 0.001601497 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.45D-03 DEPred=-3.37D-03 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 5.0454D+00 1.1920D+00 Trust test= 7.26D-01 RLast= 3.97D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00596 0.00933 0.01231 0.01580 Eigenvalues --- 0.02487 0.03168 0.03593 0.04756 0.04803 Eigenvalues --- 0.05109 0.05909 0.06104 0.07111 0.08213 Eigenvalues --- 0.08253 0.08533 0.09444 0.09799 0.10737 Eigenvalues --- 0.12280 0.14706 0.16123 0.18153 0.19650 Eigenvalues --- 0.20580 0.25119 0.26929 0.28595 0.30000 Eigenvalues --- 0.35891 0.36507 0.37090 0.37139 0.37226 Eigenvalues --- 0.37231 0.37244 0.37387 0.38474 0.39890 Eigenvalues --- 0.51168 0.56728 RFO step: Lambda=-1.04219154D-03 EMin= 2.85756826D-03 Quartic linear search produced a step of -0.15269. Iteration 1 RMS(Cart)= 0.02264037 RMS(Int)= 0.00028042 Iteration 2 RMS(Cart)= 0.00029304 RMS(Int)= 0.00013135 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04636 0.00017 -0.00139 0.00147 0.00008 2.04644 R2 2.52602 0.00553 -0.00015 0.00715 0.00700 2.53302 R3 2.82753 0.00536 0.00250 0.00860 0.01109 2.83862 R4 2.83738 0.00325 0.01117 -0.01247 -0.00129 2.83610 R5 2.03777 0.00184 -0.00277 0.00668 0.00390 2.04167 R6 2.08090 0.00175 0.00066 0.00269 0.00335 2.08425 R7 2.09816 0.00132 0.00088 0.00104 0.00192 2.10008 R8 2.91739 0.00064 0.00094 -0.00503 -0.00399 2.91339 R9 2.08369 0.00155 -0.00065 0.00480 0.00415 2.08785 R10 2.09094 0.00030 -0.00040 0.00093 0.00053 2.09147 R11 2.89930 0.00726 0.00362 0.01342 0.01705 2.91635 R12 2.08610 0.00216 -0.00111 0.00731 0.00620 2.09230 R13 2.08528 0.00022 -0.00132 0.00194 0.00062 2.08590 R14 2.91334 0.00101 0.00128 -0.00006 0.00111 2.91446 R15 2.08946 0.00193 -0.00294 0.00743 0.00450 2.09396 R16 2.08133 0.00198 -0.00124 0.00485 0.00361 2.08494 A1 2.16883 -0.00080 -0.00052 -0.00763 -0.00802 2.16081 A2 2.05113 -0.00012 -0.00081 -0.00238 -0.00306 2.04807 A3 2.06308 0.00091 0.00109 0.01032 0.01122 2.07429 A4 2.05052 0.00158 0.00034 0.01214 0.01255 2.06307 A5 2.16823 -0.00026 -0.00732 0.00670 -0.00026 2.16798 A6 2.06442 -0.00132 0.00623 -0.01888 -0.01228 2.05214 A7 1.94262 0.00157 0.00092 0.00626 0.00726 1.94988 A8 1.89520 0.00016 0.00366 -0.00528 -0.00166 1.89354 A9 1.94671 -0.00179 -0.00406 -0.00051 -0.00461 1.94210 A10 1.85010 -0.00037 -0.00062 0.00001 -0.00059 1.84951 A11 1.93429 -0.00031 0.00083 -0.00870 -0.00790 1.92639 A12 1.89122 0.00082 -0.00050 0.00840 0.00795 1.89916 A13 1.90742 -0.00093 -0.00069 -0.00706 -0.00779 1.89963 A14 1.90179 -0.00010 -0.00042 0.00167 0.00130 1.90309 A15 1.97965 0.00057 0.00119 0.00030 0.00148 1.98113 A16 1.85044 0.00003 0.00009 0.00177 0.00185 1.85229 A17 1.91513 0.00078 0.00060 0.00365 0.00432 1.91945 A18 1.90491 -0.00039 -0.00084 -0.00021 -0.00113 1.90378 A19 1.89969 -0.00016 0.00096 0.00259 0.00358 1.90327 A20 1.93289 -0.00074 -0.00143 -0.00982 -0.01114 1.92175 A21 1.95645 0.00239 0.00054 0.02042 0.02075 1.97719 A22 1.85137 0.00035 0.00015 0.00022 0.00030 1.85167 A23 1.89898 -0.00101 0.00054 -0.00575 -0.00534 1.89365 A24 1.92103 -0.00095 -0.00072 -0.00863 -0.00919 1.91184 A25 1.91127 -0.00231 -0.00667 0.00220 -0.00471 1.90656 A26 1.92636 -0.00101 -0.00995 -0.01195 -0.02187 1.90449 A27 1.91307 0.00381 0.01460 0.01589 0.03062 1.94369 A28 1.89737 0.00173 0.00774 0.00419 0.01207 1.90944 A29 1.94618 -0.00126 -0.00784 -0.00900 -0.01687 1.92931 A30 1.86931 -0.00097 0.00233 -0.00180 0.00043 1.86974 D1 3.08794 -0.00040 -0.00841 0.03162 0.02299 3.11093 D2 -0.06041 0.00099 0.00869 0.02422 0.03326 -0.02715 D3 -0.03451 0.00037 -0.00138 0.01177 0.01021 -0.02431 D4 3.10032 0.00176 0.01572 0.00437 0.02048 3.12080 D5 -0.13067 -0.00095 0.00921 -0.04988 -0.04063 -0.17130 D6 1.89943 -0.00042 0.01124 -0.04948 -0.03821 1.86122 D7 -2.30090 -0.00039 0.01044 -0.04280 -0.03227 -2.33317 D8 2.99308 -0.00168 0.00266 -0.03145 -0.02874 2.96435 D9 -1.26000 -0.00114 0.00469 -0.03105 -0.02632 -1.28632 D10 0.82286 -0.00112 0.00389 -0.02438 -0.02038 0.80247 D11 -0.84679 0.00140 -0.00255 0.02490 0.02242 -0.82437 D12 1.24138 0.00146 -0.00275 0.02406 0.02101 1.26239 D13 -2.98698 0.00199 0.00252 0.02435 0.02664 -2.96035 D14 2.30115 0.00010 -0.01945 0.03175 0.01280 2.31395 D15 -1.89386 0.00016 -0.01964 0.03091 0.01139 -1.88247 D16 0.16096 0.00069 -0.01437 0.03121 0.01701 0.17797 D17 -2.81897 0.00011 -0.00281 0.00673 0.00401 -2.81496 D18 1.44953 0.00064 -0.00231 0.00756 0.00534 1.45487 D19 -0.67609 0.00082 -0.00172 0.00642 0.00485 -0.67124 D20 1.28932 -0.00039 -0.00165 0.00540 0.00376 1.29308 D21 -0.72538 0.00014 -0.00115 0.00623 0.00509 -0.72028 D22 -2.85099 0.00032 -0.00056 0.00509 0.00460 -2.84639 D23 -0.73375 -0.00025 -0.00106 0.00529 0.00424 -0.72951 D24 -2.74845 0.00028 -0.00056 0.00613 0.00558 -2.74287 D25 1.40913 0.00046 0.00003 0.00499 0.00508 1.41421 D26 1.94243 0.00025 -0.00206 0.03337 0.03137 1.97379 D27 -2.31196 0.00016 -0.00214 0.02960 0.02753 -2.28444 D28 -0.15907 0.00011 -0.00373 0.02589 0.02221 -0.13686 D29 -2.20214 0.00002 -0.00166 0.02714 0.02551 -2.17662 D30 -0.17334 -0.00007 -0.00174 0.02337 0.02167 -0.15167 D31 1.97955 -0.00013 -0.00334 0.01966 0.01635 1.99591 D32 -0.18144 0.00027 -0.00171 0.03119 0.02952 -0.15192 D33 1.84736 0.00018 -0.00178 0.02741 0.02568 1.87303 D34 -2.28294 0.00013 -0.00338 0.02371 0.02036 -2.26258 D35 0.90721 -0.00141 0.00415 -0.04137 -0.03715 0.87006 D36 -1.19868 0.00015 0.01573 -0.03068 -0.01496 -1.21364 D37 3.02757 0.00100 0.01293 -0.02577 -0.01293 3.01464 D38 -1.19470 -0.00205 0.00224 -0.05369 -0.05132 -1.24602 D39 2.98260 -0.00049 0.01382 -0.04300 -0.02913 2.95347 D40 0.92566 0.00036 0.01102 -0.03809 -0.02710 0.89856 D41 3.06675 -0.00136 0.00216 -0.04588 -0.04366 3.02309 D42 0.96087 0.00020 0.01374 -0.03519 -0.02147 0.93940 D43 -1.09607 0.00105 0.01094 -0.03028 -0.01944 -1.11551 Item Value Threshold Converged? Maximum Force 0.007258 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.087024 0.001800 NO RMS Displacement 0.022584 0.001200 NO Predicted change in Energy=-6.173411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060249 -2.666961 1.209455 2 1 0 -1.099423 -2.362253 1.212609 3 6 0 0.959077 -1.838350 0.942821 4 6 0 0.238670 -4.103197 1.532370 5 1 0 -0.654495 -4.632177 1.905073 6 1 0 0.531861 -4.621753 0.594204 7 6 0 1.393783 -4.219764 2.546751 8 1 0 1.804332 -5.244592 2.503754 9 1 0 0.990309 -4.092852 3.569501 10 6 0 2.520529 -3.190384 2.317640 11 1 0 2.540390 -2.481163 3.167638 12 1 0 3.501911 -3.695640 2.317729 13 6 0 2.354845 -2.385489 1.012546 14 1 0 2.527079 -3.052257 0.144455 15 1 0 3.105880 -1.579181 0.957002 16 1 0 0.842757 -0.796223 0.682596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082931 0.000000 3 C 1.340416 2.141187 0.000000 4 C 1.502132 2.218924 2.448691 0.000000 5 H 2.167738 2.414544 3.366751 1.102937 0.000000 6 H 2.133153 2.854620 2.837496 1.111314 1.768029 7 C 2.512721 3.383247 2.903910 1.541702 2.185699 8 H 3.434539 4.290307 3.841023 2.167411 2.603710 9 H 2.950704 3.594008 3.461677 2.171399 2.401370 10 C 2.857003 3.874397 2.481181 2.580070 3.511376 11 H 3.260725 4.133343 2.804207 3.256227 4.053175 12 H 3.869811 4.916451 3.435972 3.381070 4.280549 13 C 2.439402 3.460135 1.500797 2.774696 3.860096 14 H 2.824349 3.842990 2.137660 2.875343 3.964636 15 H 3.357287 4.285221 2.162438 3.862978 4.935590 16 H 2.143050 2.550574 1.080405 3.467436 4.295435 6 7 8 9 10 6 H 0.000000 7 C 2.171853 0.000000 8 H 2.377708 1.104840 0.000000 9 H 3.056519 1.106759 1.767755 0.000000 10 C 2.995639 1.543267 2.183426 2.173287 0.000000 11 H 3.903701 2.173233 2.935824 2.271956 1.107197 12 H 3.556603 2.184344 2.305566 2.834229 1.103809 13 C 2.915332 2.577206 3.271275 3.363787 1.542264 14 H 2.578078 2.901458 3.300756 3.895567 2.177580 15 H 4.001805 3.525799 4.185894 4.197539 2.188595 16 H 3.839160 3.936920 4.901962 4.384490 3.349671 11 12 13 14 15 11 H 0.000000 12 H 1.766867 0.000000 13 C 2.165179 2.176180 0.000000 14 H 3.076680 2.467257 1.108073 0.000000 15 H 2.453623 2.547119 1.103300 1.779100 0.000000 16 H 3.449118 4.260443 2.218342 2.866395 2.410404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.182380 1.435850 -0.206584 2 1 0 0.468389 2.398448 -0.611975 3 6 0 -1.079615 0.985212 -0.174790 4 6 0 1.277021 0.564749 0.340540 5 1 0 2.276125 0.963061 0.096388 6 1 0 1.209137 0.568327 1.449773 7 6 0 1.140488 -0.886594 -0.161263 8 1 0 1.726104 -1.549570 0.500695 9 1 0 1.602583 -0.966976 -1.163722 10 6 0 -0.320976 -1.376278 -0.238751 11 1 0 -0.592548 -1.536709 -1.300069 12 1 0 -0.418492 -2.359183 0.253977 13 6 0 -1.329137 -0.386729 0.380104 14 1 0 -1.194465 -0.363492 1.479718 15 1 0 -2.364007 -0.716559 0.186385 16 1 0 -1.933791 1.545400 -0.526709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6649065 4.5967457 2.6396058 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8471970987 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.955055 0.000877 0.000343 0.296427 Ang= 34.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.117908690203E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9999 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 0.000706361 0.001445751 -0.000375916 2 1 -0.000057657 -0.000086747 -0.000657974 3 6 -0.002961235 -0.002517860 -0.001137888 4 6 0.000040224 0.000659865 0.000169739 5 1 -0.000493956 0.000107842 0.000956400 6 1 -0.000781424 -0.000436617 -0.000409687 7 6 0.000848932 0.000513642 -0.000470071 8 1 0.000364359 -0.000094858 0.000242250 9 1 0.000168409 0.000063572 -0.000226721 10 6 0.000411876 -0.000620072 0.000129814 11 1 0.000147178 -0.000103153 0.000167581 12 1 0.000101942 -0.000405133 -0.000136063 13 6 -0.000362781 0.000529234 0.002702960 14 1 0.001482500 0.000301187 -0.001217025 15 1 0.000908767 -0.000374375 0.000063795 16 1 -0.000523495 0.001017722 0.000198807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961235 RMS 0.000893305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527292 RMS 0.000535540 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -7.48D-04 DEPred=-6.17D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D+00 5.1030D-01 Trust test= 1.21D+00 RLast= 1.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00568 0.00697 0.01207 0.01590 Eigenvalues --- 0.02340 0.03172 0.03350 0.04528 0.04799 Eigenvalues --- 0.05050 0.05920 0.06118 0.07139 0.08200 Eigenvalues --- 0.08408 0.08604 0.09406 0.09755 0.10720 Eigenvalues --- 0.12278 0.15592 0.16128 0.18571 0.19739 Eigenvalues --- 0.20660 0.25248 0.27016 0.28886 0.32335 Eigenvalues --- 0.35608 0.36867 0.37041 0.37211 0.37226 Eigenvalues --- 0.37234 0.37324 0.37461 0.39423 0.40351 Eigenvalues --- 0.51305 0.59341 RFO step: Lambda=-6.49763788D-04 EMin= 2.63608886D-03 Quartic linear search produced a step of 0.33840. Iteration 1 RMS(Cart)= 0.03852505 RMS(Int)= 0.00082919 Iteration 2 RMS(Cart)= 0.00098040 RMS(Int)= 0.00024001 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00024001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04644 0.00003 0.00003 0.00130 0.00133 2.04777 R2 2.53302 -0.00148 0.00237 -0.00876 -0.00632 2.52670 R3 2.83862 0.00020 0.00375 -0.00803 -0.00418 2.83444 R4 2.83610 0.00253 -0.00044 -0.00726 -0.00772 2.82837 R5 2.04167 0.00099 0.00132 0.00220 0.00352 2.04519 R6 2.08425 0.00067 0.00113 0.00088 0.00202 2.08627 R7 2.10008 0.00034 0.00065 -0.00225 -0.00160 2.09847 R8 2.91339 0.00103 -0.00135 -0.00184 -0.00304 2.91035 R9 2.08785 0.00021 0.00141 0.00136 0.00276 2.09061 R10 2.09147 -0.00026 0.00018 -0.00224 -0.00206 2.08941 R11 2.91635 -0.00064 0.00577 -0.00902 -0.00332 2.91303 R12 2.09230 0.00007 0.00210 0.00056 0.00266 2.09496 R13 2.08590 0.00028 0.00021 0.00183 0.00204 2.08794 R14 2.91446 -0.00001 0.00038 -0.00643 -0.00626 2.90819 R15 2.09396 0.00100 0.00152 0.00207 0.00359 2.09755 R16 2.08494 0.00034 0.00122 0.00259 0.00381 2.08874 A1 2.16081 0.00002 -0.00271 -0.00074 -0.00324 2.15756 A2 2.04807 0.00015 -0.00104 -0.00254 -0.00337 2.04470 A3 2.07429 -0.00017 0.00380 0.00332 0.00661 2.08090 A4 2.06307 0.00046 0.00425 0.01263 0.01606 2.07913 A5 2.16798 -0.00068 -0.00009 -0.00808 -0.00809 2.15989 A6 2.05214 0.00022 -0.00416 -0.00465 -0.00871 2.04343 A7 1.94988 -0.00010 0.00246 -0.00965 -0.00701 1.94287 A8 1.89354 -0.00026 -0.00056 -0.00373 -0.00445 1.88909 A9 1.94210 0.00034 -0.00156 0.01359 0.01176 1.95387 A10 1.84951 0.00002 -0.00020 0.00264 0.00244 1.85196 A11 1.92639 -0.00010 -0.00267 -0.01043 -0.01296 1.91342 A12 1.89916 0.00008 0.00269 0.00759 0.01030 1.90947 A13 1.89963 0.00011 -0.00264 0.00218 -0.00036 1.89927 A14 1.90309 -0.00018 0.00044 -0.00250 -0.00177 1.90131 A15 1.98113 0.00060 0.00050 0.00919 0.00907 1.99020 A16 1.85229 0.00007 0.00063 -0.00072 -0.00020 1.85209 A17 1.91945 -0.00015 0.00146 -0.00482 -0.00309 1.91636 A18 1.90378 -0.00049 -0.00038 -0.00395 -0.00426 1.89952 A19 1.90327 -0.00035 0.00121 -0.00190 -0.00042 1.90286 A20 1.92175 0.00035 -0.00377 -0.00471 -0.00817 1.91358 A21 1.97719 -0.00032 0.00702 0.00649 0.01252 1.98971 A22 1.85167 -0.00002 0.00010 0.00049 0.00042 1.85209 A23 1.89365 0.00027 -0.00181 -0.00380 -0.00546 1.88819 A24 1.91184 0.00009 -0.00311 0.00303 0.00036 1.91220 A25 1.90656 0.00028 -0.00159 0.02800 0.02542 1.93198 A26 1.90449 -0.00020 -0.00740 -0.00550 -0.01270 1.89179 A27 1.94369 0.00082 0.01036 -0.00674 0.00403 1.94772 A28 1.90944 0.00016 0.00408 -0.00016 0.00404 1.91348 A29 1.92931 -0.00051 -0.00571 -0.01199 -0.01736 1.91195 A30 1.86974 -0.00057 0.00015 -0.00430 -0.00427 1.86547 D1 3.11093 -0.00051 0.00778 -0.00027 0.00748 3.11841 D2 -0.02715 0.00021 0.01126 0.03527 0.04659 0.01944 D3 -0.02431 -0.00020 0.00345 -0.00908 -0.00559 -0.02990 D4 3.12080 0.00052 0.00693 0.02647 0.03352 -3.12886 D5 -0.17130 -0.00043 -0.01375 -0.04823 -0.06197 -0.23327 D6 1.86122 -0.00062 -0.01293 -0.05281 -0.06566 1.79556 D7 -2.33317 -0.00047 -0.01092 -0.03759 -0.04857 -2.38175 D8 2.96435 -0.00072 -0.00972 -0.03998 -0.04975 2.91460 D9 -1.28632 -0.00090 -0.00891 -0.04456 -0.05343 -1.33975 D10 0.80247 -0.00076 -0.00690 -0.02935 -0.03634 0.76613 D11 -0.82437 0.00064 0.00759 0.05090 0.05883 -0.76554 D12 1.26239 0.00088 0.00711 0.06412 0.07124 1.33363 D13 -2.96035 0.00054 0.00901 0.05131 0.06047 -2.89988 D14 2.31395 -0.00004 0.00433 0.01773 0.02230 2.33625 D15 -1.88247 0.00021 0.00385 0.03095 0.03471 -1.84777 D16 0.17797 -0.00013 0.00576 0.01814 0.02394 0.20191 D17 -2.81496 0.00015 0.00136 0.01275 0.01427 -2.80069 D18 1.45487 0.00010 0.00181 0.01378 0.01566 1.47053 D19 -0.67124 0.00045 0.00164 0.01446 0.01628 -0.65495 D20 1.29308 0.00010 0.00127 0.02305 0.02439 1.31746 D21 -0.72028 0.00006 0.00172 0.02408 0.02578 -0.69451 D22 -2.84639 0.00041 0.00156 0.02475 0.02640 -2.81999 D23 -0.72951 0.00009 0.00144 0.02131 0.02283 -0.70668 D24 -2.74287 0.00004 0.00189 0.02233 0.02422 -2.71865 D25 1.41421 0.00039 0.00172 0.02301 0.02484 1.43905 D26 1.97379 -0.00023 0.01061 0.02733 0.03795 2.01174 D27 -2.28444 -0.00026 0.00931 0.02417 0.03364 -2.25079 D28 -0.13686 -0.00011 0.00752 0.02922 0.03690 -0.09997 D29 -2.17662 0.00022 0.00863 0.03304 0.04158 -2.13505 D30 -0.15167 0.00019 0.00733 0.02988 0.03727 -0.11440 D31 1.99591 0.00034 0.00553 0.03494 0.04052 2.03643 D32 -0.15192 -0.00005 0.00999 0.02719 0.03719 -0.11473 D33 1.87303 -0.00009 0.00869 0.02403 0.03289 1.90592 D34 -2.26258 0.00006 0.00689 0.02909 0.03614 -2.22644 D35 0.87006 -0.00093 -0.01257 -0.06259 -0.07519 0.79487 D36 -1.21364 -0.00096 -0.00506 -0.07261 -0.07766 -1.29130 D37 3.01464 -0.00005 -0.00437 -0.06012 -0.06466 2.94999 D38 -1.24602 -0.00047 -0.01737 -0.06173 -0.07896 -1.32498 D39 2.95347 -0.00049 -0.00986 -0.07175 -0.08143 2.87204 D40 0.89856 0.00042 -0.00917 -0.05926 -0.06843 0.83013 D41 3.02309 -0.00064 -0.01477 -0.06185 -0.07664 2.94645 D42 0.93940 -0.00066 -0.00727 -0.07187 -0.07912 0.86028 D43 -1.11551 0.00025 -0.00658 -0.05938 -0.06612 -1.18162 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.136709 0.001800 NO RMS Displacement 0.038398 0.001200 NO Predicted change in Energy=-3.932612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062514 -2.678309 1.184950 2 1 0 -1.103687 -2.380153 1.148521 3 6 0 0.954106 -1.851157 0.920242 4 6 0 0.228842 -4.104523 1.546598 5 1 0 -0.664799 -4.604572 1.959128 6 1 0 0.487031 -4.653152 0.616287 7 6 0 1.393715 -4.218111 2.547625 8 1 0 1.796113 -5.248005 2.511587 9 1 0 1.001685 -4.077419 3.571842 10 6 0 2.529995 -3.204804 2.306118 11 1 0 2.588413 -2.514296 3.171443 12 1 0 3.498853 -3.734746 2.270650 13 6 0 2.356587 -2.362161 1.030091 14 1 0 2.572550 -2.986870 0.138384 15 1 0 3.091592 -1.536638 1.029346 16 1 0 0.828775 -0.807321 0.663333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083634 0.000000 3 C 1.337074 2.136927 0.000000 4 C 1.499921 2.215298 2.448670 0.000000 5 H 2.161617 2.407850 3.358784 1.104004 0.000000 6 H 2.127294 2.824920 2.856873 1.110465 1.769829 7 C 2.519619 3.401852 2.905874 1.540093 2.175583 8 H 3.437703 4.300158 3.844468 2.166817 2.602942 9 H 2.964335 3.631224 3.462584 2.167865 2.378215 10 C 2.873208 3.901759 2.497287 2.584893 3.505206 11 H 3.316696 4.212103 2.859829 3.276663 4.052450 12 H 3.870161 4.927217 3.441984 3.369564 4.264932 13 C 2.444582 3.462346 1.496712 2.798196 3.875602 14 H 2.852030 3.860466 2.126149 2.953842 4.051234 15 H 3.357978 4.280898 2.163256 3.880325 4.938339 16 H 2.137072 2.538429 1.082268 3.465778 4.281234 6 7 8 9 10 6 H 0.000000 7 C 2.177476 0.000000 8 H 2.379014 1.106302 0.000000 9 H 3.054774 1.105669 1.767917 0.000000 10 C 3.021083 1.541509 2.180704 2.167775 0.000000 11 H 3.939458 2.172427 2.921696 2.263046 1.108603 12 H 3.556889 2.177605 2.290704 2.836614 1.104890 13 C 2.985819 2.583521 3.291968 3.352367 1.538949 14 H 2.711877 2.951279 3.368631 3.930083 2.179077 15 H 4.082526 3.518275 4.201137 4.157833 2.174470 16 H 3.861272 3.937411 4.906268 4.379825 3.367614 11 12 13 14 15 11 H 0.000000 12 H 1.769132 0.000000 13 C 2.159230 2.174339 0.000000 14 H 3.069695 2.442113 1.109975 0.000000 15 H 2.407818 2.557026 1.105315 1.779436 0.000000 16 H 3.507237 4.275817 2.210486 2.840204 2.405454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.354631 1.410260 -0.192411 2 1 0 0.748433 2.347475 -0.567659 3 6 0 -0.948916 1.114298 -0.161779 4 6 0 1.345277 0.409017 0.323239 5 1 0 2.375658 0.676626 0.030792 6 1 0 1.322702 0.437676 1.433105 7 6 0 1.024913 -1.018328 -0.158364 8 1 0 1.537080 -1.741741 0.503649 9 1 0 1.458591 -1.163161 -1.165067 10 6 0 -0.481948 -1.338367 -0.214879 11 1 0 -0.774257 -1.516581 -1.269296 12 1 0 -0.681397 -2.282926 0.322533 13 6 0 -1.380207 -0.224136 0.350792 14 1 0 -1.309504 -0.214340 1.458469 15 1 0 -2.435288 -0.435771 0.098334 16 1 0 -1.724518 1.776277 -0.524449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6501838 4.6012062 2.6121006 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7234827915 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998184 0.001599 0.000543 0.060215 Ang= 6.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.157246043113E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9999 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 -0.001480600 -0.000210842 -0.000451059 2 1 -0.000121121 -0.000027202 -0.000278230 3 6 -0.001525008 0.002876449 0.002366232 4 6 -0.000970222 -0.000578148 0.000276598 5 1 -0.000816650 -0.000271477 0.000294570 6 1 -0.000027545 -0.000826309 -0.000235382 7 6 0.001229195 0.000107745 -0.000995011 8 1 0.000017369 0.000316643 0.000234590 9 1 -0.000265470 -0.000031852 0.000477987 10 6 0.000180921 -0.000597425 0.001535798 11 1 0.000042744 -0.000691023 0.000078678 12 1 0.000198866 0.000225635 -0.000252848 13 6 0.002427684 -0.000934534 -0.000513776 14 1 0.001654085 0.000066671 -0.000456968 15 1 0.000044723 -0.000000152 -0.000773638 16 1 -0.000588972 0.000575820 -0.001307542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876449 RMS 0.000923932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004111818 RMS 0.000677708 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -3.93D-04 DEPred=-3.93D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D+00 9.6985D-01 Trust test= 1.00D+00 RLast= 3.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00435 0.00852 0.01327 0.01577 Eigenvalues --- 0.02380 0.03128 0.03436 0.04480 0.04788 Eigenvalues --- 0.05035 0.05868 0.06044 0.07310 0.08370 Eigenvalues --- 0.08519 0.08743 0.09843 0.10055 0.10789 Eigenvalues --- 0.12409 0.15532 0.16126 0.18614 0.19675 Eigenvalues --- 0.20816 0.25289 0.27188 0.28706 0.33018 Eigenvalues --- 0.35199 0.36937 0.37059 0.37215 0.37224 Eigenvalues --- 0.37282 0.37314 0.37687 0.39656 0.40378 Eigenvalues --- 0.51281 0.58732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-8.91907542D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10682 -0.10682 Iteration 1 RMS(Cart)= 0.03887289 RMS(Int)= 0.00086697 Iteration 2 RMS(Cart)= 0.00097606 RMS(Int)= 0.00027304 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00027304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04777 0.00012 0.00014 0.00084 0.00098 2.04876 R2 2.52670 0.00216 -0.00067 0.00103 0.00048 2.52718 R3 2.83444 0.00136 -0.00045 0.00770 0.00714 2.84158 R4 2.82837 0.00411 -0.00082 0.01436 0.01378 2.84216 R5 2.04519 0.00093 0.00038 0.00575 0.00613 2.05132 R6 2.08627 0.00089 0.00022 0.00562 0.00584 2.09210 R7 2.09847 0.00060 -0.00017 0.00207 0.00190 2.10038 R8 2.91035 0.00123 -0.00032 0.00244 0.00211 2.91246 R9 2.09061 -0.00030 0.00030 0.00236 0.00265 2.09326 R10 2.08941 0.00053 -0.00022 0.00098 0.00076 2.09018 R11 2.91303 0.00048 -0.00035 0.00451 0.00403 2.91706 R12 2.09496 -0.00037 0.00028 0.00197 0.00225 2.09721 R13 2.08794 0.00007 0.00022 0.00182 0.00204 2.08998 R14 2.90819 0.00149 -0.00067 0.00105 0.00027 2.90847 R15 2.09755 0.00065 0.00038 0.00145 0.00183 2.09938 R16 2.08874 0.00003 0.00041 0.00320 0.00361 2.09235 A1 2.15756 -0.00013 -0.00035 -0.00697 -0.00717 2.15039 A2 2.04470 -0.00011 -0.00036 -0.00388 -0.00410 2.04060 A3 2.08090 0.00024 0.00071 0.01083 0.01124 2.09214 A4 2.07913 -0.00014 0.00172 0.01119 0.01182 2.09095 A5 2.15989 -0.00038 -0.00086 -0.00251 -0.00455 2.15534 A6 2.04343 0.00054 -0.00093 -0.00536 -0.00749 2.03594 A7 1.94287 -0.00004 -0.00075 -0.00143 -0.00190 1.94096 A8 1.88909 0.00050 -0.00048 0.00170 0.00114 1.89023 A9 1.95387 -0.00047 0.00126 0.00215 0.00305 1.95692 A10 1.85196 -0.00019 0.00026 -0.00191 -0.00169 1.85027 A11 1.91342 0.00054 -0.00138 -0.00332 -0.00465 1.90877 A12 1.90947 -0.00034 0.00110 0.00276 0.00399 1.91345 A13 1.89927 -0.00016 -0.00004 -0.00192 -0.00196 1.89731 A14 1.90131 -0.00045 -0.00019 -0.00165 -0.00149 1.89982 A15 1.99020 0.00114 0.00097 0.01115 0.01158 2.00178 A16 1.85209 0.00011 -0.00002 -0.00120 -0.00132 1.85078 A17 1.91636 -0.00037 -0.00033 -0.00216 -0.00219 1.91417 A18 1.89952 -0.00034 -0.00045 -0.00506 -0.00552 1.89400 A19 1.90286 -0.00058 -0.00004 -0.00322 -0.00302 1.89984 A20 1.91358 0.00043 -0.00087 -0.00526 -0.00604 1.90755 A21 1.98971 0.00015 0.00134 0.01290 0.01359 2.00331 A22 1.85209 -0.00005 0.00004 0.00028 0.00021 1.85230 A23 1.88819 0.00049 -0.00058 0.00258 0.00200 1.89019 A24 1.91220 -0.00047 0.00004 -0.00798 -0.00754 1.90466 A25 1.93198 -0.00078 0.00272 0.00145 0.00387 1.93585 A26 1.89179 0.00097 -0.00136 0.00064 -0.00053 1.89126 A27 1.94772 -0.00006 0.00043 0.00668 0.00710 1.95483 A28 1.91348 -0.00022 0.00043 0.00510 0.00546 1.91895 A29 1.91195 0.00081 -0.00185 -0.00750 -0.00914 1.90281 A30 1.86547 -0.00073 -0.00046 -0.00646 -0.00696 1.85851 D1 3.11841 0.00013 0.00080 0.04564 0.04653 -3.11824 D2 0.01944 -0.00045 0.00498 -0.04963 -0.04453 -0.02509 D3 -0.02990 0.00023 -0.00060 0.04271 0.04226 0.01236 D4 -3.12886 -0.00035 0.00358 -0.05256 -0.04881 3.10551 D5 -0.23327 -0.00019 -0.00662 -0.06043 -0.06699 -0.30027 D6 1.79556 -0.00014 -0.00701 -0.06253 -0.06942 1.72614 D7 -2.38175 -0.00052 -0.00519 -0.05663 -0.06177 -2.44351 D8 2.91460 -0.00028 -0.00531 -0.05768 -0.06296 2.85164 D9 -1.33975 -0.00023 -0.00571 -0.05977 -0.06539 -1.40514 D10 0.76613 -0.00062 -0.00388 -0.05387 -0.05773 0.70840 D11 -0.76554 0.00009 0.00628 0.00871 0.01525 -0.75029 D12 1.33363 -0.00004 0.00761 0.01625 0.02399 1.35762 D13 -2.89988 -0.00036 0.00646 0.01263 0.01927 -2.88061 D14 2.33625 0.00061 0.00238 0.09771 0.10025 2.43650 D15 -1.84777 0.00048 0.00371 0.10525 0.10899 -1.73878 D16 0.20191 0.00015 0.00256 0.10163 0.10427 0.30617 D17 -2.80069 -0.00008 0.00152 0.00429 0.00605 -2.79463 D18 1.47053 0.00012 0.00167 0.00763 0.00947 1.48000 D19 -0.65495 0.00012 0.00174 0.00779 0.00981 -0.64515 D20 1.31746 -0.00010 0.00260 0.00703 0.00974 1.32720 D21 -0.69451 0.00011 0.00275 0.01037 0.01316 -0.68135 D22 -2.81999 0.00010 0.00282 0.01053 0.01350 -2.80649 D23 -0.70668 0.00002 0.00244 0.00964 0.01215 -0.69453 D24 -2.71865 0.00022 0.00259 0.01299 0.01556 -2.70309 D25 1.43905 0.00021 0.00265 0.01315 0.01590 1.45495 D26 2.01174 0.00003 0.00405 0.04699 0.05115 2.06289 D27 -2.25079 -0.00011 0.00359 0.04259 0.04640 -2.20440 D28 -0.09997 -0.00029 0.00394 0.03737 0.04160 -0.05837 D29 -2.13505 0.00035 0.00444 0.05077 0.05517 -2.07988 D30 -0.11440 0.00021 0.00398 0.04636 0.05041 -0.06398 D31 2.03643 0.00004 0.00433 0.04115 0.04562 2.08205 D32 -0.11473 0.00008 0.00397 0.04528 0.04931 -0.06542 D33 1.90592 -0.00005 0.00351 0.04087 0.04456 1.95048 D34 -2.22644 -0.00023 0.00386 0.03566 0.03976 -2.18668 D35 0.79487 -0.00013 -0.00803 -0.05190 -0.05973 0.73514 D36 -1.29130 -0.00071 -0.00830 -0.05685 -0.06502 -1.35631 D37 2.94999 -0.00016 -0.00691 -0.04763 -0.05445 2.89553 D38 -1.32498 0.00015 -0.00843 -0.05814 -0.06639 -1.39137 D39 2.87204 -0.00043 -0.00870 -0.06308 -0.07167 2.80036 D40 0.83013 0.00012 -0.00731 -0.05386 -0.06111 0.76902 D41 2.94645 0.00019 -0.00819 -0.05564 -0.06373 2.88272 D42 0.86028 -0.00039 -0.00845 -0.06059 -0.06902 0.79127 D43 -1.18162 0.00015 -0.00706 -0.05137 -0.05845 -1.24007 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.132592 0.001800 NO RMS Displacement 0.038737 0.001200 NO Predicted change in Energy=-2.450712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067139 -2.686803 1.167628 2 1 0 -1.108894 -2.399554 1.080287 3 6 0 0.946461 -1.846497 0.933230 4 6 0 0.215834 -4.110490 1.560245 5 1 0 -0.679507 -4.589964 2.000845 6 1 0 0.450156 -4.686604 0.639074 7 6 0 1.391938 -4.216645 2.550615 8 1 0 1.784782 -5.252057 2.526010 9 1 0 1.010448 -4.058783 3.576745 10 6 0 2.541543 -3.218447 2.295971 11 1 0 2.643701 -2.555898 3.180414 12 1 0 3.495365 -3.772414 2.215268 13 6 0 2.364277 -2.334972 1.048230 14 1 0 2.609231 -2.916706 0.134018 15 1 0 3.088824 -1.498877 1.092135 16 1 0 0.810240 -0.817525 0.615432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084155 0.000000 3 C 1.337327 2.133537 0.000000 4 C 1.503698 2.216431 2.460210 0.000000 5 H 2.165932 2.414476 3.363061 1.107094 0.000000 6 H 2.132174 2.802838 2.898112 1.111472 1.771975 7 C 2.526257 3.423133 2.903789 1.541208 2.175430 8 H 3.443158 4.312800 3.851957 2.167366 2.605165 9 H 2.974453 3.671097 3.447677 2.168031 2.370984 10 C 2.891544 3.933721 2.506711 2.597298 3.513306 11 H 3.378919 4.303131 2.904084 3.306999 4.070935 12 H 3.868790 4.936813 3.442338 3.361350 4.259568 13 C 2.459639 3.473918 1.504006 2.833802 3.906031 14 H 2.878222 3.871346 2.132813 3.031105 4.135291 15 H 3.372977 4.293273 2.176191 3.910719 4.957911 16 H 2.137502 2.530213 1.085511 3.477011 4.286024 6 7 8 9 10 6 H 0.000000 7 C 2.182156 0.000000 8 H 2.379389 1.107705 0.000000 9 H 3.055814 1.106073 1.768486 0.000000 10 C 3.045438 1.543644 2.182011 2.165825 0.000000 11 H 3.976173 2.172933 2.904351 2.254607 1.109795 12 H 3.548722 2.175823 2.282980 2.847883 1.105969 13 C 3.059647 2.596786 3.320999 3.346306 1.539094 14 H 2.837116 3.001931 3.443139 3.963940 2.183958 15 H 4.162863 3.520348 4.224083 4.128687 2.169253 16 H 3.885870 3.954405 4.925963 4.394907 3.403829 11 12 13 14 15 11 H 0.000000 12 H 1.771087 0.000000 13 C 2.161734 2.169695 0.000000 14 H 3.067882 2.418486 1.110946 0.000000 15 H 2.382506 2.568204 1.107227 1.777142 0.000000 16 H 3.600368 4.301248 2.214721 2.806187 2.425578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.590198 1.338686 -0.175314 2 1 0 1.131668 2.217994 -0.505496 3 6 0 -0.744711 1.258332 -0.173487 4 6 0 1.411104 0.176253 0.310453 5 1 0 2.464373 0.264308 -0.018979 6 1 0 1.433876 0.205048 1.421319 7 6 0 0.839512 -1.175198 -0.160913 8 1 0 1.237810 -1.976537 0.491945 9 1 0 1.221534 -1.390156 -1.176418 10 6 0 -0.702114 -1.247952 -0.191452 11 1 0 -1.031961 -1.429306 -1.235463 12 1 0 -1.038260 -2.124265 0.393568 13 6 0 -1.417811 0.011018 0.329682 14 1 0 -1.397530 0.026145 1.440340 15 1 0 -2.484357 -0.032316 0.035482 16 1 0 -1.394216 2.072246 -0.480115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6042348 4.5919032 2.5779200 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3990161910 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996440 0.001009 -0.000134 0.084298 Ang= 9.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.163918808084E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9999 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 0.000721808 -0.001738717 0.001127091 2 1 -0.000095737 -0.000176502 0.000382560 3 6 0.002737573 0.000098382 -0.003645108 4 6 -0.000298495 0.001821550 0.000385514 5 1 0.000253631 0.000617369 -0.000436859 6 1 0.000097967 0.000082815 0.000471527 7 6 0.001138925 0.000626665 -0.001834893 8 1 -0.000132424 0.001030054 0.000170814 9 1 -0.000441570 -0.000044772 0.000261500 10 6 -0.000163345 -0.001654095 0.000942658 11 1 -0.000236705 -0.000991923 -0.000684960 12 1 0.000061253 0.000389727 0.000132467 13 6 -0.002372093 -0.000064937 0.001794384 14 1 0.000527526 0.000228781 0.000458132 15 1 -0.001606164 0.000047934 -0.001061660 16 1 -0.000192150 -0.000272331 0.001536833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003645108 RMS 0.001095062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430466 RMS 0.000617359 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -6.67D-05 DEPred=-2.45D-04 R= 2.72D-01 Trust test= 2.72D-01 RLast= 3.55D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00447 0.00874 0.01435 0.01838 Eigenvalues --- 0.02471 0.03098 0.03526 0.04450 0.04768 Eigenvalues --- 0.05014 0.05821 0.05957 0.07311 0.08437 Eigenvalues --- 0.08640 0.08873 0.09869 0.10099 0.10769 Eigenvalues --- 0.12391 0.15976 0.16126 0.19085 0.19847 Eigenvalues --- 0.20991 0.25517 0.27174 0.29468 0.32746 Eigenvalues --- 0.36138 0.36884 0.37099 0.37217 0.37221 Eigenvalues --- 0.37246 0.37322 0.37527 0.39467 0.40990 Eigenvalues --- 0.51230 0.59811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-7.69882457D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57554 0.57556 -0.15110 Iteration 1 RMS(Cart)= 0.00830658 RMS(Int)= 0.00011679 Iteration 2 RMS(Cart)= 0.00009038 RMS(Int)= 0.00006791 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04876 0.00001 -0.00022 0.00044 0.00022 2.04898 R2 2.52718 -0.00020 -0.00116 0.00248 0.00131 2.52849 R3 2.84158 -0.00237 -0.00366 -0.00119 -0.00479 2.83678 R4 2.84216 -0.00243 -0.00702 0.00077 -0.00631 2.83584 R5 2.05132 -0.00068 -0.00207 0.00081 -0.00126 2.05006 R6 2.09210 -0.00065 -0.00217 0.00065 -0.00153 2.09058 R7 2.10038 -0.00041 -0.00105 0.00003 -0.00102 2.09936 R8 2.91246 -0.00095 -0.00135 -0.00078 -0.00208 2.91038 R9 2.09326 -0.00101 -0.00071 -0.00156 -0.00227 2.09099 R10 2.09018 0.00039 -0.00064 0.00160 0.00096 2.09114 R11 2.91706 -0.00206 -0.00221 -0.00242 -0.00463 2.91244 R12 2.09721 -0.00116 -0.00055 -0.00197 -0.00252 2.09469 R13 2.08998 -0.00015 -0.00056 0.00014 -0.00041 2.08956 R14 2.90847 0.00024 -0.00106 0.00175 0.00065 2.90912 R15 2.09938 -0.00038 -0.00024 -0.00055 -0.00078 2.09860 R16 2.09235 -0.00106 -0.00096 -0.00058 -0.00154 2.09081 A1 2.15039 0.00029 0.00255 -0.00065 0.00193 2.15232 A2 2.04060 -0.00030 0.00123 -0.00210 -0.00085 2.03976 A3 2.09214 0.00000 -0.00377 0.00278 -0.00106 2.09108 A4 2.09095 -0.00048 -0.00259 -0.00056 -0.00306 2.08789 A5 2.15534 -0.00005 0.00071 -0.00061 0.00047 2.15581 A6 2.03594 0.00056 0.00186 0.00131 0.00354 2.03948 A7 1.94096 -0.00033 -0.00025 -0.00265 -0.00291 1.93805 A8 1.89023 -0.00011 -0.00116 0.00294 0.00176 1.89199 A9 1.95692 0.00047 0.00048 0.00090 0.00139 1.95831 A10 1.85027 0.00009 0.00109 -0.00057 0.00053 1.85080 A11 1.90877 0.00009 0.00001 0.00117 0.00120 1.90997 A12 1.91345 -0.00024 -0.00014 -0.00188 -0.00204 1.91141 A13 1.89731 0.00013 0.00078 0.00140 0.00221 1.89952 A14 1.89982 -0.00034 0.00037 -0.00406 -0.00370 1.89613 A15 2.00178 0.00029 -0.00354 0.00447 0.00089 2.00268 A16 1.85078 0.00003 0.00053 -0.00139 -0.00087 1.84991 A17 1.91417 -0.00011 0.00046 -0.00106 -0.00060 1.91357 A18 1.89400 -0.00002 0.00170 0.00015 0.00187 1.89588 A19 1.89984 -0.00028 0.00122 -0.00316 -0.00192 1.89792 A20 1.90755 0.00071 0.00133 0.00368 0.00507 1.91261 A21 2.00331 -0.00083 -0.00388 -0.00071 -0.00470 1.99860 A22 1.85230 -0.00021 -0.00003 -0.00157 -0.00161 1.85068 A23 1.89019 0.00049 -0.00167 0.00451 0.00288 1.89307 A24 1.90466 0.00015 0.00326 -0.00284 0.00044 1.90510 A25 1.93585 0.00096 0.00220 0.00305 0.00504 1.94089 A26 1.89126 0.00020 -0.00169 0.00698 0.00530 1.89655 A27 1.95483 -0.00145 -0.00241 -0.01045 -0.01275 1.94208 A28 1.91895 -0.00055 -0.00171 -0.00435 -0.00601 1.91294 A29 1.90281 0.00091 0.00126 0.00785 0.00916 1.91197 A30 1.85851 -0.00013 0.00231 -0.00343 -0.00114 1.85736 D1 -3.11824 -0.00052 -0.01862 0.00016 -0.01848 -3.13672 D2 -0.02509 0.00038 0.02594 0.00385 0.02976 0.00468 D3 0.01236 -0.00060 -0.01878 0.00333 -0.01546 -0.00311 D4 3.10551 0.00030 0.02578 0.00702 0.03278 3.13829 D5 -0.30027 0.00026 0.01907 -0.00668 0.01238 -0.28789 D6 1.72614 0.00013 0.01954 -0.00709 0.01244 1.73858 D7 -2.44351 0.00005 0.01888 -0.00690 0.01195 -2.43156 D8 2.85164 0.00034 0.01921 -0.00966 0.00954 2.86118 D9 -1.40514 0.00020 0.01968 -0.01007 0.00960 -1.39554 D10 0.70840 0.00012 0.01901 -0.00988 0.00911 0.71751 D11 -0.75029 0.00049 0.00242 0.00430 0.00673 -0.74356 D12 1.35762 0.00053 0.00058 0.00528 0.00584 1.36347 D13 -2.88061 -0.00035 0.00096 -0.00063 0.00034 -2.88027 D14 2.43650 -0.00033 -0.03918 0.00090 -0.03828 2.39821 D15 -1.73878 -0.00030 -0.04102 0.00189 -0.03917 -1.77794 D16 0.30617 -0.00117 -0.04064 -0.00403 -0.04467 0.26150 D17 -2.79463 0.00008 -0.00041 0.00332 0.00290 -2.79174 D18 1.48000 0.00016 -0.00165 0.00639 0.00472 1.48472 D19 -0.64515 0.00024 -0.00170 0.00617 0.00446 -0.64069 D20 1.32720 0.00012 -0.00045 0.00526 0.00480 1.33200 D21 -0.68135 0.00019 -0.00169 0.00832 0.00662 -0.67473 D22 -2.80649 0.00027 -0.00174 0.00810 0.00635 -2.80014 D23 -0.69453 0.00009 -0.00171 0.00633 0.00463 -0.68990 D24 -2.70309 0.00017 -0.00295 0.00940 0.00645 -2.69663 D25 1.45495 0.00025 -0.00300 0.00918 0.00619 1.46114 D26 2.06289 -0.00017 -0.01598 0.00492 -0.01108 2.05181 D27 -2.20440 -0.00020 -0.01461 0.00332 -0.01130 -2.21570 D28 -0.05837 -0.00004 -0.01208 0.00194 -0.01017 -0.06854 D29 -2.07988 0.00012 -0.01713 0.00916 -0.00799 -2.08787 D30 -0.06398 0.00009 -0.01577 0.00756 -0.00821 -0.07219 D31 2.08205 0.00025 -0.01324 0.00618 -0.00708 2.07497 D32 -0.06542 0.00008 -0.01531 0.00701 -0.00831 -0.07373 D33 1.95048 0.00006 -0.01394 0.00541 -0.00853 1.94195 D34 -2.18668 0.00022 -0.01142 0.00403 -0.00740 -2.19408 D35 0.73514 -0.00010 0.01399 -0.00672 0.00720 0.74234 D36 -1.35631 -0.00061 0.01586 -0.01453 0.00130 -1.35501 D37 2.89553 -0.00066 0.01334 -0.01246 0.00082 2.89636 D38 -1.39137 0.00045 0.01625 -0.00553 0.01071 -1.38066 D39 2.80036 -0.00005 0.01812 -0.01334 0.00480 2.80517 D40 0.76902 -0.00010 0.01560 -0.01127 0.00433 0.77335 D41 2.88272 0.00036 0.01547 -0.00460 0.01083 2.89355 D42 0.79127 -0.00015 0.01734 -0.01241 0.00493 0.79619 D43 -1.24007 -0.00020 0.01482 -0.01034 0.00445 -1.23562 Item Value Threshold Converged? Maximum Force 0.002430 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.031942 0.001800 NO RMS Displacement 0.008311 0.001200 NO Predicted change in Energy=-1.226610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065213 -2.686805 1.167142 2 1 0 -1.107388 -2.397157 1.092182 3 6 0 0.949649 -1.850026 0.921880 4 6 0 0.217459 -4.108183 1.558636 5 1 0 -0.678662 -4.584653 1.998874 6 1 0 0.451480 -4.685422 0.638742 7 6 0 1.393399 -4.216685 2.547228 8 1 0 1.788165 -5.250034 2.520743 9 1 0 1.008172 -4.063704 3.573250 10 6 0 2.540080 -3.217565 2.297901 11 1 0 2.632145 -2.553530 3.180662 12 1 0 3.498628 -3.764023 2.225433 13 6 0 2.362352 -2.341080 1.044879 14 1 0 2.613561 -2.931518 0.138480 15 1 0 3.078755 -1.498566 1.077781 16 1 0 0.814679 -0.813284 0.632335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084271 0.000000 3 C 1.338019 2.135358 0.000000 4 C 1.501161 2.213686 2.457810 0.000000 5 H 2.161001 2.406456 3.359984 1.106285 0.000000 6 H 2.130880 2.805679 2.892717 1.110935 1.771252 7 C 2.524424 3.417861 2.905124 1.540105 2.174748 8 H 3.440550 4.308586 3.849613 2.167162 2.607742 9 H 2.972770 3.661785 3.454498 2.164688 2.365472 10 C 2.889268 3.928211 2.508598 2.595049 3.509793 11 H 3.368644 4.286060 2.903069 3.298276 4.059991 12 H 3.870573 4.936391 3.443825 3.365878 4.263158 13 C 2.455106 3.470516 1.500664 2.826157 3.897627 14 H 2.879906 3.878215 2.133528 3.023688 4.127064 15 H 3.362206 4.281526 2.163544 3.902350 4.948790 16 H 2.137828 2.532678 1.084845 3.474343 4.280271 6 7 8 9 10 6 H 0.000000 7 C 2.179276 0.000000 8 H 2.376434 1.106504 0.000000 9 H 3.050865 1.106582 1.767354 0.000000 10 C 3.044612 1.541195 2.178524 2.165458 0.000000 11 H 3.970091 2.168367 2.901539 2.252119 1.108461 12 H 3.556919 2.177256 2.284977 2.847594 1.105750 13 C 3.051609 2.591104 3.312080 3.345728 1.539440 14 H 2.828610 2.990405 3.425197 3.956863 2.179523 15 H 4.153478 3.519641 4.221524 4.134563 2.175734 16 H 3.889140 3.947768 4.919198 4.387670 3.395833 11 12 13 14 15 11 H 0.000000 12 H 1.768770 0.000000 13 C 2.163214 2.170161 0.000000 14 H 3.065631 2.414909 1.110532 0.000000 15 H 2.394685 2.574042 1.106411 1.775399 0.000000 16 H 3.581286 4.295161 2.213514 2.822549 2.407089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.557279 1.350874 -0.176707 2 1 0 1.079494 2.237586 -0.518287 3 6 0 -0.776244 1.241868 -0.165391 4 6 0 1.403409 0.210589 0.310426 5 1 0 2.453131 0.325749 -0.019255 6 1 0 1.425396 0.239522 1.420766 7 6 0 0.865994 -1.154534 -0.158132 8 1 0 1.279281 -1.944987 0.496641 9 1 0 1.260153 -1.360966 -1.171319 10 6 0 -0.670819 -1.264326 -0.196016 11 1 0 -0.989256 -1.445702 -1.242145 12 1 0 -0.993324 -2.151616 0.379648 13 6 0 -1.413003 -0.022971 0.331312 14 1 0 -1.391247 -0.019564 1.441626 15 1 0 -2.478876 -0.077208 0.039562 16 1 0 -1.444448 2.028189 -0.500192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6153835 4.5970048 2.5838199 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4844598044 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.000250 0.000159 -0.011984 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177290051568E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9999 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 0.000583842 0.000068810 0.000099516 2 1 -0.000000132 0.000002851 0.000107457 3 6 -0.000194139 0.000169226 -0.000136261 4 6 -0.000521416 0.000453641 -0.000105488 5 1 -0.000066703 0.000082680 -0.000167607 6 1 0.000039342 -0.000165285 0.000047408 7 6 0.000608950 -0.000000923 -0.000619987 8 1 -0.000080034 0.000305214 0.000072988 9 1 -0.000157633 -0.000035350 0.000367072 10 6 0.000076264 -0.000300240 0.000490949 11 1 0.000025316 -0.000261286 -0.000281710 12 1 -0.000010270 0.000175223 0.000010829 13 6 -0.000225503 -0.000007264 0.000545957 14 1 0.000414651 0.000201193 -0.000046675 15 1 -0.000254179 -0.000254917 -0.000395051 16 1 -0.000238357 -0.000433571 0.000010604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619987 RMS 0.000275473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567619 RMS 0.000159303 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.34D-04 DEPred=-1.23D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D+00 3.0415D-01 Trust test= 1.09D+00 RLast= 1.01D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00418 0.00944 0.01445 0.01836 Eigenvalues --- 0.02341 0.03147 0.03426 0.04362 0.04767 Eigenvalues --- 0.05009 0.05776 0.05933 0.07334 0.08348 Eigenvalues --- 0.08620 0.08888 0.09592 0.09880 0.10817 Eigenvalues --- 0.12350 0.15344 0.16128 0.19045 0.19909 Eigenvalues --- 0.20945 0.25384 0.27365 0.29808 0.32591 Eigenvalues --- 0.35586 0.36684 0.36987 0.37151 0.37225 Eigenvalues --- 0.37232 0.37321 0.37408 0.39351 0.41129 Eigenvalues --- 0.51374 0.59190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-5.51953862D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19255 -0.11539 -0.04717 -0.02999 Iteration 1 RMS(Cart)= 0.00464021 RMS(Int)= 0.00003106 Iteration 2 RMS(Cart)= 0.00001604 RMS(Int)= 0.00002802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04898 -0.00001 0.00016 0.00000 0.00016 2.04913 R2 2.52849 -0.00057 0.00010 -0.00185 -0.00174 2.52675 R3 2.83678 -0.00044 -0.00050 -0.00147 -0.00196 2.83482 R4 2.83584 0.00011 -0.00038 -0.00095 -0.00133 2.83452 R5 2.05006 -0.00039 0.00034 -0.00102 -0.00069 2.04937 R6 2.09058 -0.00005 0.00022 -0.00032 -0.00010 2.09047 R7 2.09936 0.00005 -0.00010 0.00003 -0.00007 2.09929 R8 2.91038 0.00026 -0.00033 0.00067 0.00036 2.91073 R9 2.09099 -0.00032 -0.00015 -0.00093 -0.00108 2.08991 R10 2.09114 0.00039 0.00018 0.00117 0.00136 2.09249 R11 2.91244 -0.00022 -0.00068 -0.00020 -0.00089 2.91155 R12 2.09469 -0.00038 -0.00023 -0.00095 -0.00118 2.09350 R13 2.08956 -0.00010 0.00014 -0.00041 -0.00027 2.08929 R14 2.90912 0.00012 -0.00004 0.00013 0.00007 2.90919 R15 2.09860 0.00002 0.00010 0.00026 0.00036 2.09896 R16 2.09081 -0.00037 0.00010 -0.00109 -0.00099 2.08982 A1 2.15232 -0.00004 -0.00028 -0.00017 -0.00042 2.15190 A2 2.03976 -0.00009 -0.00058 -0.00061 -0.00116 2.03860 A3 2.09108 0.00013 0.00086 0.00076 0.00155 2.09264 A4 2.08789 0.00004 0.00080 0.00042 0.00111 2.08900 A5 2.15581 -0.00032 -0.00050 -0.00211 -0.00263 2.15318 A6 2.03948 0.00027 -0.00016 0.00169 0.00152 2.04100 A7 1.93805 -0.00006 -0.00092 -0.00071 -0.00160 1.93645 A8 1.89199 0.00010 0.00029 0.00100 0.00129 1.89328 A9 1.95831 -0.00007 0.00086 -0.00010 0.00070 1.95901 A10 1.85080 -0.00006 0.00004 -0.00053 -0.00049 1.85030 A11 1.90997 0.00017 -0.00052 0.00115 0.00065 1.91062 A12 1.91141 -0.00008 0.00022 -0.00084 -0.00061 1.91080 A13 1.89952 0.00001 0.00026 0.00026 0.00053 1.90005 A14 1.89613 -0.00008 -0.00088 -0.00065 -0.00150 1.89463 A15 2.00268 0.00014 0.00134 0.00065 0.00191 2.00459 A16 1.84991 -0.00001 -0.00028 -0.00094 -0.00123 1.84868 A17 1.91357 -0.00002 -0.00038 0.00006 -0.00029 1.91328 A18 1.89588 -0.00005 -0.00019 0.00049 0.00031 1.89619 A19 1.89792 -0.00002 -0.00062 0.00075 0.00016 1.89808 A20 1.91261 0.00024 0.00027 0.00149 0.00179 1.91440 A21 1.99860 -0.00023 0.00052 -0.00087 -0.00046 1.99815 A22 1.85068 -0.00008 -0.00028 -0.00098 -0.00128 1.84941 A23 1.89307 0.00011 0.00055 0.00015 0.00071 1.89379 A24 1.90510 -0.00002 -0.00049 -0.00057 -0.00101 1.90409 A25 1.94089 0.00005 0.00203 0.00173 0.00366 1.94455 A26 1.89655 0.00012 0.00060 -0.00008 0.00054 1.89709 A27 1.94208 -0.00014 -0.00179 0.00091 -0.00086 1.94122 A28 1.91294 -0.00003 -0.00061 -0.00006 -0.00068 1.91226 A29 1.91197 0.00022 0.00054 0.00138 0.00197 1.91394 A30 1.85736 -0.00023 -0.00089 -0.00417 -0.00506 1.85230 D1 -3.13672 -0.00007 0.00026 -0.00533 -0.00507 3.14139 D2 0.00468 -0.00008 0.00369 -0.00838 -0.00468 0.00000 D3 -0.00311 -0.00014 0.00012 -0.00787 -0.00774 -0.01085 D4 3.13829 -0.00014 0.00355 -0.01092 -0.00734 3.13094 D5 -0.28789 0.00007 -0.00464 0.00124 -0.00340 -0.29129 D6 1.73858 0.00002 -0.00493 0.00078 -0.00413 1.73444 D7 -2.43156 -0.00006 -0.00392 0.00034 -0.00358 -2.43514 D8 2.86118 0.00012 -0.00451 0.00361 -0.00090 2.86028 D9 -1.39554 0.00008 -0.00480 0.00316 -0.00164 -1.39718 D10 0.71751 0.00000 -0.00379 0.00271 -0.00108 0.71643 D11 -0.74356 0.00004 0.00424 0.00621 0.01048 -0.73308 D12 1.36347 0.00011 0.00511 0.00716 0.01229 1.37575 D13 -2.88027 -0.00018 0.00337 0.00256 0.00596 -2.87431 D14 2.39821 0.00004 0.00103 0.00906 0.01011 2.40832 D15 -1.77794 0.00011 0.00191 0.01001 0.01192 -1.76603 D16 0.26150 -0.00018 0.00016 0.00541 0.00559 0.26709 D17 -2.79174 0.00000 0.00145 0.00274 0.00421 -2.78753 D18 1.48472 0.00005 0.00211 0.00406 0.00618 1.49090 D19 -0.64069 0.00008 0.00210 0.00348 0.00560 -0.63509 D20 1.33200 0.00000 0.00241 0.00289 0.00531 1.33731 D21 -0.67473 0.00006 0.00306 0.00421 0.00728 -0.66745 D22 -2.80014 0.00009 0.00306 0.00363 0.00670 -2.79344 D23 -0.68990 0.00002 0.00251 0.00336 0.00587 -0.68403 D24 -2.69663 0.00008 0.00317 0.00468 0.00785 -2.68879 D25 1.46114 0.00010 0.00316 0.00409 0.00727 1.46841 D26 2.05181 -0.00007 0.00295 -0.00351 -0.00055 2.05126 D27 -2.21570 -0.00004 0.00241 -0.00344 -0.00101 -2.21670 D28 -0.06854 -0.00005 0.00236 -0.00366 -0.00128 -0.06982 D29 -2.08787 0.00003 0.00397 -0.00265 0.00130 -2.08656 D30 -0.07219 0.00006 0.00343 -0.00259 0.00085 -0.07135 D31 2.07497 0.00005 0.00337 -0.00281 0.00057 2.07554 D32 -0.07373 -0.00003 0.00332 -0.00347 -0.00015 -0.07388 D33 1.94195 0.00000 0.00278 -0.00341 -0.00061 1.94134 D34 -2.19408 0.00000 0.00273 -0.00363 -0.00088 -2.19496 D35 0.74234 -0.00008 -0.00548 -0.00039 -0.00586 0.73648 D36 -1.35501 -0.00024 -0.00710 -0.00135 -0.00844 -1.36345 D37 2.89636 -0.00007 -0.00598 0.00291 -0.00307 2.89329 D38 -1.38066 0.00001 -0.00543 -0.00088 -0.00630 -1.38696 D39 2.80517 -0.00014 -0.00705 -0.00184 -0.00887 2.79630 D40 0.77335 0.00003 -0.00593 0.00243 -0.00350 0.76986 D41 2.89355 0.00005 -0.00513 0.00050 -0.00463 2.88892 D42 0.79619 -0.00010 -0.00675 -0.00046 -0.00720 0.78899 D43 -1.23562 0.00007 -0.00564 0.00381 -0.00183 -1.23746 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.020927 0.001800 NO RMS Displacement 0.004639 0.001200 NO Predicted change in Energy=-1.037352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064463 -2.686697 1.167230 2 1 0 -1.106579 -2.396645 1.091822 3 6 0 0.949715 -1.851631 0.918353 4 6 0 0.215631 -4.107062 1.560261 5 1 0 -0.681271 -4.578995 2.003649 6 1 0 0.445066 -4.687883 0.641513 7 6 0 1.394271 -4.217758 2.545685 8 1 0 1.788810 -5.250517 2.516718 9 1 0 1.009678 -4.068229 3.573227 10 6 0 2.540893 -3.218712 2.298695 11 1 0 2.634186 -2.557931 3.182982 12 1 0 3.499979 -3.763596 2.223743 13 6 0 2.362355 -2.338997 1.048006 14 1 0 2.621398 -2.925230 0.140849 15 1 0 3.075637 -1.494577 1.082152 16 1 0 0.811953 -0.817777 0.621261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084354 0.000000 3 C 1.337098 2.134357 0.000000 4 C 1.500122 2.212058 2.457213 0.000000 5 H 2.158898 2.403116 3.358049 1.106230 0.000000 6 H 2.130903 2.803597 2.894069 1.110897 1.770849 7 C 2.524320 3.418249 2.905924 1.540295 2.175356 8 H 3.439319 4.307922 3.848542 2.167301 2.610648 9 H 2.975102 3.664711 3.459083 2.164267 2.363000 10 C 2.889832 3.928917 2.511194 2.596401 3.509952 11 H 3.370837 4.288623 2.909440 3.298854 4.058052 12 H 3.870552 4.936616 3.444342 3.368252 4.265697 13 C 2.454496 3.469690 1.499962 2.827876 3.898012 14 H 2.885170 3.883499 2.133460 3.033015 4.136736 15 H 3.359853 4.278405 2.161911 3.902987 4.947439 16 H 2.135193 2.528837 1.084480 3.472279 4.276386 6 7 8 9 10 6 H 0.000000 7 C 2.178963 0.000000 8 H 2.374574 1.105935 0.000000 9 H 3.049214 1.107300 1.766653 0.000000 10 C 3.049132 1.540727 2.177475 2.165809 0.000000 11 H 3.973413 2.167617 2.899757 2.252180 1.107835 12 H 3.562338 2.178053 2.285797 2.848773 1.105605 13 C 3.059166 2.590361 3.311045 3.346149 1.539479 14 H 2.845001 2.993277 3.427086 3.960468 2.179200 15 H 4.160682 3.519181 4.221492 4.134891 2.176826 16 H 3.887511 3.949984 4.918963 4.395297 3.401104 11 12 13 14 15 11 H 0.000000 12 H 1.767304 0.000000 13 C 2.163319 2.169338 0.000000 14 H 3.064253 2.411059 1.110723 0.000000 15 H 2.395640 2.575217 1.105886 1.771765 0.000000 16 H 3.593200 4.297823 2.213587 2.818909 2.407227 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.571451 1.344260 -0.177093 2 1 0 1.103008 2.225479 -0.518740 3 6 0 -0.762330 1.251275 -0.162484 4 6 0 1.406423 0.196462 0.308442 5 1 0 2.455644 0.301259 -0.026072 6 1 0 1.434264 0.226187 1.418593 7 6 0 0.853170 -1.164196 -0.155270 8 1 0 1.256833 -1.957018 0.501678 9 1 0 1.247571 -1.378447 -1.167524 10 6 0 -0.684142 -1.258484 -0.195505 11 1 0 -1.002565 -1.440215 -1.240914 12 1 0 -1.018463 -2.140130 0.381809 13 6 0 -1.414000 -0.007856 0.327211 14 1 0 -1.401124 -0.006697 1.437859 15 1 0 -2.479092 -0.048195 0.032365 16 1 0 -1.419510 2.049008 -0.490867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6155858 4.5978575 2.5814712 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4826151005 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000184 0.000186 0.005405 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178268607863E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 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 -0.000441716 -0.000320371 -0.000110475 2 1 -0.000091482 0.000046836 0.000025454 3 6 0.000264279 0.000744149 -0.000000949 4 6 -0.000239640 -0.000047283 0.000243321 5 1 -0.000043119 -0.000093603 -0.000048130 6 1 0.000038244 -0.000090343 -0.000033469 7 6 0.000219582 -0.000040410 -0.000109615 8 1 -0.000011233 0.000018566 -0.000009678 9 1 0.000005544 0.000000714 0.000132647 10 6 -0.000118879 0.000027228 0.000102801 11 1 -0.000009995 -0.000009725 -0.000055470 12 1 -0.000010811 -0.000017043 0.000012068 13 6 0.000300491 -0.000195163 -0.000083622 14 1 0.000202302 0.000023251 -0.000058761 15 1 -0.000041104 0.000022556 -0.000050850 16 1 -0.000022463 -0.000069360 0.000044728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744149 RMS 0.000170112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727657 RMS 0.000106513 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -9.79D-06 DEPred=-1.04D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.0454D+00 1.1869D-01 Trust test= 9.43D-01 RLast= 3.96D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00388 0.00987 0.01440 0.01770 Eigenvalues --- 0.02607 0.03162 0.03387 0.04143 0.04772 Eigenvalues --- 0.04997 0.05573 0.05890 0.07350 0.08311 Eigenvalues --- 0.08618 0.08943 0.09268 0.09887 0.10850 Eigenvalues --- 0.12277 0.15156 0.16131 0.19377 0.19738 Eigenvalues --- 0.20955 0.25912 0.27443 0.29712 0.32003 Eigenvalues --- 0.34907 0.36376 0.36979 0.37149 0.37228 Eigenvalues --- 0.37244 0.37321 0.37420 0.39260 0.41025 Eigenvalues --- 0.51402 0.66683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.66812186D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86427 0.29663 -0.07555 -0.10694 0.02159 Iteration 1 RMS(Cart)= 0.00136129 RMS(Int)= 0.00001146 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04913 0.00010 0.00007 0.00017 0.00024 2.04937 R2 2.52675 0.00073 0.00062 0.00030 0.00093 2.52768 R3 2.83482 0.00024 0.00019 0.00001 0.00019 2.83501 R4 2.83452 0.00034 0.00051 0.00019 0.00071 2.83523 R5 2.04937 -0.00008 0.00034 -0.00054 -0.00020 2.04917 R6 2.09047 0.00006 0.00022 -0.00004 0.00019 2.09066 R7 2.09929 0.00008 0.00004 0.00010 0.00014 2.09943 R8 2.91073 0.00016 -0.00014 0.00058 0.00043 2.91117 R9 2.08991 -0.00002 -0.00005 -0.00012 -0.00017 2.08974 R10 2.09249 0.00012 0.00008 0.00041 0.00049 2.09298 R11 2.91155 0.00004 -0.00021 -0.00016 -0.00037 2.91118 R12 2.09350 -0.00005 -0.00011 -0.00026 -0.00037 2.09313 R13 2.08929 0.00000 0.00010 -0.00009 0.00001 2.08930 R14 2.90919 0.00008 0.00025 -0.00045 -0.00020 2.90900 R15 2.09896 0.00008 -0.00010 -0.00006 -0.00015 2.09881 R16 2.08982 -0.00001 0.00011 -0.00024 -0.00012 2.08970 A1 2.15190 -0.00001 -0.00017 -0.00016 -0.00033 2.15157 A2 2.03860 0.00001 -0.00026 0.00000 -0.00025 2.03835 A3 2.09264 0.00000 0.00044 0.00016 0.00060 2.09324 A4 2.08900 -0.00004 0.00002 0.00022 0.00021 2.08922 A5 2.15318 -0.00001 0.00022 -0.00077 -0.00062 2.15257 A6 2.04100 0.00005 -0.00009 0.00055 0.00040 2.04140 A7 1.93645 0.00004 -0.00026 0.00057 0.00031 1.93676 A8 1.89328 0.00007 0.00030 -0.00016 0.00015 1.89343 A9 1.95901 -0.00010 0.00014 0.00002 0.00015 1.95916 A10 1.85030 -0.00005 -0.00004 -0.00052 -0.00056 1.84974 A11 1.91062 0.00009 -0.00001 0.00060 0.00059 1.91121 A12 1.91080 -0.00005 -0.00013 -0.00057 -0.00069 1.91011 A13 1.90005 -0.00002 0.00012 -0.00020 -0.00008 1.89997 A14 1.89463 -0.00002 -0.00048 0.00054 0.00006 1.89469 A15 2.00459 0.00011 0.00068 0.00015 0.00082 2.00540 A16 1.84868 0.00001 -0.00008 -0.00015 -0.00023 1.84844 A17 1.91328 -0.00004 -0.00018 -0.00008 -0.00026 1.91302 A18 1.89619 -0.00004 -0.00012 -0.00027 -0.00039 1.89580 A19 1.89808 -0.00006 -0.00058 0.00046 -0.00012 1.89796 A20 1.91440 -0.00006 0.00023 -0.00036 -0.00013 1.91427 A21 1.99815 0.00019 0.00020 0.00031 0.00051 1.99866 A22 1.84941 0.00003 -0.00008 0.00008 0.00000 1.84941 A23 1.89379 -0.00004 0.00066 -0.00073 -0.00008 1.89371 A24 1.90409 -0.00007 -0.00044 0.00022 -0.00022 1.90386 A25 1.94455 -0.00016 0.00010 -0.00055 -0.00043 1.94412 A26 1.89709 0.00015 0.00101 0.00076 0.00177 1.89886 A27 1.94122 -0.00002 -0.00142 -0.00015 -0.00159 1.93963 A28 1.91226 0.00002 -0.00050 0.00098 0.00047 1.91273 A29 1.91394 0.00010 0.00080 -0.00045 0.00035 1.91429 A30 1.85230 -0.00008 0.00000 -0.00055 -0.00054 1.85176 D1 3.14139 -0.00001 0.00153 -0.00155 -0.00002 3.14137 D2 0.00000 0.00000 0.00062 -0.00041 0.00021 0.00022 D3 -0.01085 0.00007 0.00229 -0.00036 0.00193 -0.00891 D4 3.13094 0.00007 0.00138 0.00078 0.00217 3.13311 D5 -0.29129 0.00004 -0.00193 0.00155 -0.00037 -0.29166 D6 1.73444 0.00005 -0.00194 0.00115 -0.00080 1.73365 D7 -2.43514 -0.00003 -0.00181 0.00034 -0.00147 -2.43660 D8 2.86028 -0.00003 -0.00264 0.00044 -0.00220 2.85807 D9 -1.39718 -0.00002 -0.00266 0.00004 -0.00263 -1.39980 D10 0.71643 -0.00010 -0.00253 -0.00077 -0.00330 0.71313 D11 -0.73308 0.00001 -0.00031 0.00006 -0.00025 -0.73334 D12 1.37575 0.00003 -0.00022 0.00143 0.00122 1.37698 D13 -2.87431 0.00001 -0.00041 0.00114 0.00073 -2.87358 D14 2.40832 0.00000 0.00054 -0.00101 -0.00047 2.40785 D15 -1.76603 0.00002 0.00063 0.00036 0.00100 -1.76502 D16 0.26709 0.00000 0.00044 0.00007 0.00051 0.26760 D17 -2.78753 0.00000 0.00010 0.00237 0.00248 -2.78505 D18 1.49090 0.00001 0.00039 0.00237 0.00276 1.49366 D19 -0.63509 0.00002 0.00044 0.00222 0.00266 -0.63243 D20 1.33731 -0.00004 0.00036 0.00119 0.00155 1.33886 D21 -0.66745 -0.00003 0.00064 0.00119 0.00184 -0.66562 D22 -2.79344 -0.00003 0.00070 0.00104 0.00174 -2.79170 D23 -0.68403 -0.00001 0.00049 0.00180 0.00229 -0.68174 D24 -2.68879 0.00000 0.00078 0.00180 0.00257 -2.68621 D25 1.46841 0.00001 0.00083 0.00164 0.00247 1.47089 D26 2.05126 -0.00002 0.00184 -0.00301 -0.00116 2.05010 D27 -2.21670 -0.00004 0.00155 -0.00285 -0.00130 -2.21800 D28 -0.06982 -0.00004 0.00129 -0.00262 -0.00132 -0.07114 D29 -2.08656 0.00001 0.00235 -0.00323 -0.00088 -2.08744 D30 -0.07135 -0.00002 0.00206 -0.00307 -0.00101 -0.07236 D31 2.07554 -0.00002 0.00180 -0.00284 -0.00103 2.07451 D32 -0.07388 -0.00003 0.00209 -0.00360 -0.00151 -0.07539 D33 1.94134 -0.00005 0.00180 -0.00345 -0.00164 1.93970 D34 -2.19496 -0.00005 0.00154 -0.00321 -0.00167 -2.19663 D35 0.73648 0.00004 -0.00152 0.00149 -0.00002 0.73646 D36 -1.36345 -0.00005 -0.00252 0.00025 -0.00226 -1.36571 D37 2.89329 -0.00002 -0.00270 0.00060 -0.00209 2.89121 D38 -1.38696 0.00003 -0.00138 0.00123 -0.00015 -1.38711 D39 2.79630 -0.00007 -0.00238 -0.00002 -0.00240 2.79390 D40 0.76986 -0.00004 -0.00257 0.00034 -0.00222 0.76764 D41 2.88892 0.00005 -0.00141 0.00142 0.00001 2.88892 D42 0.78899 -0.00005 -0.00241 0.00017 -0.00224 0.78675 D43 -1.23746 -0.00002 -0.00260 0.00053 -0.00206 -1.23952 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.006370 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-2.053962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064584 -2.687064 1.166098 2 1 0 -1.106681 -2.396564 1.090338 3 6 0 0.950094 -1.851613 0.917925 4 6 0 0.214468 -4.107208 1.561060 5 1 0 -0.682590 -4.578096 2.005489 6 1 0 0.442720 -4.689785 0.643039 7 6 0 1.394478 -4.217884 2.545207 8 1 0 1.789246 -5.250431 2.515329 9 1 0 1.010962 -4.069146 3.573545 10 6 0 2.540833 -3.218782 2.298422 11 1 0 2.633789 -2.558183 3.182634 12 1 0 3.499969 -3.763629 2.223747 13 6 0 2.363126 -2.338929 1.047839 14 1 0 2.624769 -2.923887 0.140703 15 1 0 3.074819 -1.493304 1.083233 16 1 0 0.811840 -0.817731 0.621538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084480 0.000000 3 C 1.337588 2.134719 0.000000 4 C 1.500224 2.212084 2.458145 0.000000 5 H 2.159285 2.403422 3.358894 1.106330 0.000000 6 H 2.131159 2.803495 2.896241 1.110972 1.770612 7 C 2.524720 3.419012 2.905988 1.540525 2.176065 8 H 3.439180 4.308311 3.848095 2.167375 2.611885 9 H 2.977037 3.667187 3.460271 2.164705 2.363462 10 C 2.890169 3.929359 2.511050 2.597109 3.510555 11 H 3.371090 4.288932 2.909120 3.298802 4.057597 12 H 3.870872 4.937074 3.444246 3.369231 4.266707 13 C 2.455394 3.470546 1.500338 2.829654 3.899661 14 H 2.887930 3.886334 2.135036 3.037633 4.141552 15 H 3.359729 4.277952 2.161056 3.904154 4.948194 16 H 2.135198 2.528480 1.084376 3.472782 4.276563 6 7 8 9 10 6 H 0.000000 7 C 2.178709 0.000000 8 H 2.373378 1.105842 0.000000 9 H 3.048927 1.107559 1.766630 0.000000 10 C 3.050609 1.540532 2.177046 2.165540 0.000000 11 H 3.974173 2.167214 2.899439 2.251530 1.107638 12 H 3.564151 2.177792 2.285207 2.847885 1.105611 13 C 3.062409 2.590534 3.310545 3.346818 1.539376 14 H 2.851679 2.994943 3.427791 3.962372 2.179394 15 H 4.164037 3.519127 4.221327 4.134745 2.176947 16 H 3.889667 3.949811 4.918393 4.396100 3.400941 11 12 13 14 15 11 H 0.000000 12 H 1.767153 0.000000 13 C 2.163026 2.169088 0.000000 14 H 3.063847 2.410438 1.110643 0.000000 15 H 2.394986 2.576024 1.105821 1.771292 0.000000 16 H 3.592755 4.297839 2.214105 2.820249 2.406373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.580533 1.340832 -0.176158 2 1 0 1.117619 2.218884 -0.517710 3 6 0 -0.754309 1.256272 -0.162336 4 6 0 1.408768 0.187254 0.307534 5 1 0 2.458336 0.285131 -0.028312 6 1 0 1.438866 0.216261 1.417719 7 6 0 0.845211 -1.169886 -0.154841 8 1 0 1.242998 -1.964927 0.502854 9 1 0 1.238193 -1.388345 -1.167030 10 6 0 -0.692497 -1.253798 -0.195488 11 1 0 -1.011678 -1.433253 -1.240850 12 1 0 -1.032766 -2.133337 0.381576 13 6 0 -1.414692 0.001168 0.327173 14 1 0 -1.404624 0.001232 1.437771 15 1 0 -2.479400 -0.031035 0.030188 16 1 0 -1.405623 2.058335 -0.491511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129748 4.5977933 2.5801927 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4688554421 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000030 0.000006 0.003321 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178468098187E-02 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 0.9999 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 0.000015109 -0.000008247 -0.000027022 2 1 -0.000014160 0.000029706 0.000000949 3 6 -0.000066884 0.000059600 0.000030625 4 6 -0.000052600 0.000029295 0.000134099 5 1 0.000036106 -0.000014065 -0.000023478 6 1 0.000019889 -0.000044151 -0.000038789 7 6 -0.000022720 -0.000063307 -0.000000916 8 1 -0.000018286 -0.000039557 -0.000022858 9 1 0.000006066 -0.000017574 0.000013332 10 6 -0.000048136 0.000022674 -0.000002243 11 1 0.000006809 0.000060069 0.000032908 12 1 0.000010435 -0.000029951 0.000022757 13 6 -0.000016301 0.000032037 -0.000053617 14 1 0.000046817 0.000020274 -0.000043616 15 1 0.000076423 0.000024660 -0.000021476 16 1 0.000021431 -0.000061462 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134099 RMS 0.000039521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083991 RMS 0.000027881 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.99D-06 DEPred=-2.05D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 5.0454D+00 3.5829D-02 Trust test= 9.71D-01 RLast= 1.19D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.00337 0.01035 0.01442 0.01849 Eigenvalues --- 0.02593 0.03283 0.03359 0.03891 0.04770 Eigenvalues --- 0.04972 0.05552 0.05885 0.07347 0.08413 Eigenvalues --- 0.08660 0.09004 0.09512 0.09903 0.10895 Eigenvalues --- 0.12226 0.15612 0.16121 0.18627 0.19759 Eigenvalues --- 0.20999 0.26158 0.27385 0.30731 0.33071 Eigenvalues --- 0.35712 0.36257 0.36981 0.37188 0.37235 Eigenvalues --- 0.37267 0.37384 0.38017 0.39200 0.40983 Eigenvalues --- 0.51114 0.66535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.58879170D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21901 -0.16615 -0.08993 0.02305 0.01401 Iteration 1 RMS(Cart)= 0.00141940 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04937 0.00002 0.00004 0.00006 0.00010 2.04947 R2 2.52768 0.00003 0.00006 0.00000 0.00005 2.52773 R3 2.83501 0.00005 0.00002 0.00008 0.00010 2.83511 R4 2.83523 0.00004 0.00013 -0.00003 0.00009 2.83532 R5 2.04917 -0.00006 -0.00012 -0.00008 -0.00020 2.04898 R6 2.09066 -0.00003 0.00001 -0.00011 -0.00010 2.09056 R7 2.09943 0.00006 0.00004 0.00016 0.00020 2.09963 R8 2.91117 -0.00003 0.00016 -0.00023 -0.00007 2.91110 R9 2.08974 0.00003 -0.00005 0.00005 0.00000 2.08974 R10 2.09298 0.00001 0.00013 0.00001 0.00015 2.09313 R11 2.91118 0.00008 -0.00001 0.00008 0.00007 2.91125 R12 2.09313 0.00006 -0.00008 0.00015 0.00006 2.09320 R13 2.08930 0.00002 -0.00003 0.00008 0.00006 2.08936 R14 2.90900 0.00008 -0.00007 0.00036 0.00029 2.90929 R15 2.09881 0.00004 -0.00001 0.00010 0.00009 2.09890 R16 2.08970 0.00007 -0.00007 0.00018 0.00011 2.08981 A1 2.15157 -0.00004 -0.00007 -0.00024 -0.00031 2.15126 A2 2.03835 0.00001 -0.00003 0.00003 0.00000 2.03835 A3 2.09324 0.00002 0.00010 0.00020 0.00030 2.09354 A4 2.08922 0.00002 0.00005 0.00006 0.00013 2.08934 A5 2.15257 0.00000 -0.00023 0.00006 -0.00016 2.15241 A6 2.04140 -0.00003 0.00014 -0.00012 0.00004 2.04143 A7 1.93676 0.00002 0.00012 0.00025 0.00036 1.93712 A8 1.89343 0.00001 0.00002 -0.00010 -0.00008 1.89335 A9 1.95916 -0.00001 -0.00003 0.00030 0.00028 1.95944 A10 1.84974 -0.00001 -0.00015 -0.00017 -0.00032 1.84942 A11 1.91121 -0.00001 0.00018 -0.00002 0.00016 1.91137 A12 1.91011 -0.00001 -0.00016 -0.00030 -0.00046 1.90965 A13 1.89997 -0.00001 -0.00004 -0.00019 -0.00023 1.89974 A14 1.89469 0.00000 0.00009 -0.00003 0.00006 1.89475 A15 2.00540 -0.00002 0.00008 -0.00003 0.00006 2.00546 A16 1.84844 -0.00001 -0.00007 0.00000 -0.00006 1.84838 A17 1.91302 0.00003 -0.00002 0.00026 0.00023 1.91326 A18 1.89580 0.00000 -0.00006 0.00000 -0.00006 1.89573 A19 1.89796 0.00000 0.00010 -0.00002 0.00007 1.89803 A20 1.91427 -0.00004 -0.00004 -0.00025 -0.00028 1.91399 A21 1.99866 0.00005 0.00007 0.00015 0.00022 1.99888 A22 1.84941 0.00001 -0.00001 0.00002 0.00001 1.84942 A23 1.89371 -0.00002 -0.00011 -0.00010 -0.00021 1.89350 A24 1.90386 0.00000 -0.00001 0.00019 0.00017 1.90404 A25 1.94412 -0.00007 -0.00014 -0.00047 -0.00061 1.94351 A26 1.89886 0.00002 0.00023 0.00032 0.00054 1.89941 A27 1.93963 0.00005 -0.00002 0.00009 0.00007 1.93970 A28 1.91273 0.00003 0.00021 0.00018 0.00039 1.91312 A29 1.91429 0.00002 -0.00003 0.00031 0.00028 1.91457 A30 1.85176 -0.00004 -0.00025 -0.00041 -0.00066 1.85111 D1 3.14137 0.00002 -0.00024 -0.00064 -0.00088 3.14050 D2 0.00022 0.00000 -0.00068 -0.00010 -0.00078 -0.00056 D3 -0.00891 0.00003 0.00000 -0.00090 -0.00091 -0.00982 D4 3.13311 0.00001 -0.00044 -0.00036 -0.00080 3.13231 D5 -0.29166 0.00001 0.00022 -0.00002 0.00020 -0.29146 D6 1.73365 0.00002 0.00012 -0.00014 -0.00003 1.73362 D7 -2.43660 0.00001 -0.00009 -0.00039 -0.00048 -2.43709 D8 2.85807 0.00000 0.00000 0.00023 0.00023 2.85830 D9 -1.39980 0.00001 -0.00010 0.00010 0.00000 -1.39980 D10 0.71313 0.00000 -0.00031 -0.00015 -0.00045 0.71268 D11 -0.73334 0.00001 0.00004 0.00044 0.00048 -0.73286 D12 1.37698 0.00001 0.00036 0.00057 0.00094 1.37791 D13 -2.87358 0.00000 0.00019 0.00032 0.00050 -2.87308 D14 2.40785 0.00002 0.00044 -0.00007 0.00038 2.40823 D15 -1.76502 0.00002 0.00077 0.00007 0.00084 -1.76418 D16 0.26760 0.00001 0.00060 -0.00019 0.00041 0.26801 D17 -2.78505 0.00000 0.00057 0.00203 0.00260 -2.78245 D18 1.49366 0.00001 0.00062 0.00214 0.00276 1.49643 D19 -0.63243 0.00002 0.00058 0.00219 0.00276 -0.62966 D20 1.33886 -0.00002 0.00031 0.00151 0.00182 1.34068 D21 -0.66562 -0.00001 0.00036 0.00163 0.00198 -0.66363 D22 -2.79170 0.00000 0.00031 0.00167 0.00198 -2.78972 D23 -0.68174 0.00000 0.00047 0.00190 0.00237 -0.67937 D24 -2.68621 0.00001 0.00052 0.00201 0.00253 -2.68368 D25 1.47089 0.00002 0.00047 0.00206 0.00253 1.47342 D26 2.05010 -0.00001 -0.00059 -0.00284 -0.00343 2.04667 D27 -2.21800 -0.00002 -0.00057 -0.00296 -0.00353 -2.22153 D28 -0.07114 -0.00002 -0.00056 -0.00280 -0.00336 -0.07450 D29 -2.08744 -0.00002 -0.00060 -0.00292 -0.00352 -2.09096 D30 -0.07236 -0.00003 -0.00058 -0.00304 -0.00362 -0.07597 D31 2.07451 -0.00002 -0.00057 -0.00287 -0.00345 2.07106 D32 -0.07539 0.00000 -0.00072 -0.00278 -0.00350 -0.07889 D33 1.93970 -0.00001 -0.00070 -0.00290 -0.00360 1.93610 D34 -2.19663 -0.00001 -0.00069 -0.00274 -0.00343 -2.20006 D35 0.73646 0.00000 0.00026 0.00161 0.00187 0.73833 D36 -1.36571 0.00000 -0.00008 0.00140 0.00132 -1.36440 D37 2.89121 0.00002 0.00011 0.00162 0.00173 2.89293 D38 -1.38711 -0.00002 0.00017 0.00162 0.00178 -1.38532 D39 2.79390 -0.00002 -0.00017 0.00140 0.00124 2.79514 D40 0.76764 0.00000 0.00002 0.00162 0.00165 0.76928 D41 2.88892 -0.00001 0.00025 0.00154 0.00179 2.89071 D42 0.78675 -0.00001 -0.00009 0.00133 0.00124 0.78799 D43 -1.23952 0.00001 0.00011 0.00155 0.00165 -1.23787 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005664 0.001800 NO RMS Displacement 0.001419 0.001200 NO Predicted change in Energy=-3.703237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064405 -2.686719 1.166472 2 1 0 -1.106403 -2.395531 1.091238 3 6 0 0.950439 -1.851709 0.917332 4 6 0 0.213949 -4.106978 1.561707 5 1 0 -0.682968 -4.577520 2.006651 6 1 0 0.441254 -4.689971 0.643588 7 6 0 1.394824 -4.218631 2.544644 8 1 0 1.790062 -5.250928 2.512421 9 1 0 1.012082 -4.072143 3.573677 10 6 0 2.540287 -3.218200 2.298881 11 1 0 2.631191 -2.556875 3.182807 12 1 0 3.500112 -3.762147 2.226073 13 6 0 2.363494 -2.339041 1.047492 14 1 0 2.625817 -2.924222 0.140637 15 1 0 3.075319 -1.493436 1.082458 16 1 0 0.812205 -0.818186 0.620068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084533 0.000000 3 C 1.337617 2.134616 0.000000 4 C 1.500276 2.212176 2.458430 0.000000 5 H 2.159549 2.403821 3.359268 1.106275 0.000000 6 H 2.131225 2.803585 2.896538 1.111076 1.770441 7 C 2.524968 3.419389 2.906534 1.540486 2.176111 8 H 3.438866 4.308430 3.847593 2.167167 2.612501 9 H 2.978735 3.668994 3.462701 2.164776 2.363085 10 C 2.889506 3.928554 2.510696 2.597153 3.510345 11 H 3.368783 4.286059 2.907673 3.297551 4.055860 12 H 3.871057 4.937153 3.444330 3.370335 4.267451 13 C 2.455550 3.470633 1.500386 2.830294 3.900219 14 H 2.888951 3.887496 2.135517 3.038991 4.142881 15 H 3.359888 4.277927 2.161190 3.904834 4.948781 16 H 2.135044 2.528057 1.084271 3.472859 4.276768 6 7 8 9 10 6 H 0.000000 7 C 2.178410 0.000000 8 H 2.372023 1.105844 0.000000 9 H 3.048439 1.107637 1.766650 0.000000 10 C 3.051564 1.540567 2.177251 2.165580 0.000000 11 H 3.974110 2.167323 2.900834 2.251740 1.107672 12 H 3.566753 2.177637 2.285330 2.846477 1.105642 13 C 3.063497 2.590877 3.309672 3.348368 1.539529 14 H 2.853620 2.995011 3.425991 3.963286 2.179853 15 H 4.165182 3.519764 4.220833 4.136768 2.177328 16 H 3.889585 3.950501 4.917968 4.399090 3.400698 11 12 13 14 15 11 H 0.000000 12 H 1.767214 0.000000 13 C 2.163026 2.169374 0.000000 14 H 3.064273 2.411546 1.110692 0.000000 15 H 2.395750 2.575918 1.105878 1.770940 0.000000 16 H 3.591570 4.297790 2.214088 2.820360 2.406544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.568107 1.345919 -0.176472 2 1 0 1.096833 2.228842 -0.518682 3 6 0 -0.765944 1.249408 -0.161811 4 6 0 1.407341 0.200158 0.307000 5 1 0 2.455811 0.307389 -0.029239 6 1 0 1.437921 0.229871 1.417258 7 6 0 0.855991 -1.162481 -0.153787 8 1 0 1.259868 -1.952821 0.505860 9 1 0 1.252217 -1.379410 -1.165126 10 6 0 -0.680920 -1.259609 -0.196435 11 1 0 -0.997376 -1.440039 -1.242493 12 1 0 -1.013968 -2.143189 0.378726 13 6 0 -1.414931 -0.011810 0.327376 14 1 0 -1.405320 -0.012396 1.438027 15 1 0 -2.479426 -0.053548 0.030608 16 1 0 -1.424427 2.045790 -0.490167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6130393 4.5969114 2.5798612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4643817756 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000010 0.000042 -0.004555 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178529503737E-02 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 0.9999 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 0.000015259 -0.000033202 -0.000014188 2 1 0.000000243 0.000002975 -0.000007770 3 6 -0.000038112 -0.000039566 0.000027153 4 6 -0.000008845 0.000056077 0.000043690 5 1 0.000015251 0.000016148 -0.000003505 6 1 -0.000004161 -0.000006937 -0.000032768 7 6 -0.000033249 -0.000010792 0.000040439 8 1 0.000008721 -0.000027669 -0.000018233 9 1 0.000024122 -0.000020403 -0.000020199 10 6 -0.000010062 0.000038783 -0.000057325 11 1 -0.000001741 0.000046644 0.000018607 12 1 0.000001639 -0.000003026 0.000010601 13 6 -0.000031142 -0.000026353 -0.000014442 14 1 -0.000008738 0.000009443 0.000009718 15 1 0.000046604 0.000002453 0.000019778 16 1 0.000024210 -0.000004577 -0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057325 RMS 0.000025177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049345 RMS 0.000014928 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -6.14D-07 DEPred=-3.70D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.39D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00083 0.00312 0.01037 0.01445 0.01862 Eigenvalues --- 0.02576 0.03284 0.03412 0.03963 0.04773 Eigenvalues --- 0.04968 0.05601 0.05957 0.07349 0.08372 Eigenvalues --- 0.08703 0.09016 0.09655 0.10099 0.10838 Eigenvalues --- 0.12414 0.15396 0.16149 0.19369 0.20890 Eigenvalues --- 0.21340 0.26979 0.29001 0.30641 0.32992 Eigenvalues --- 0.35718 0.36600 0.36969 0.37119 0.37256 Eigenvalues --- 0.37343 0.37424 0.37525 0.38819 0.42092 Eigenvalues --- 0.51962 0.72702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.00039564D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.95929 -0.87945 -0.07877 -0.00240 0.00134 Iteration 1 RMS(Cart)= 0.00346434 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04947 0.00000 0.00012 0.00003 0.00014 2.04961 R2 2.52773 -0.00002 0.00012 0.00009 0.00022 2.52795 R3 2.83511 -0.00004 0.00011 -0.00015 -0.00004 2.83507 R4 2.83532 -0.00001 0.00015 -0.00007 0.00008 2.83540 R5 2.04898 -0.00001 -0.00020 -0.00015 -0.00035 2.04862 R6 2.09056 -0.00002 -0.00008 -0.00011 -0.00020 2.09036 R7 2.09963 0.00003 0.00020 0.00016 0.00036 2.09999 R8 2.91110 0.00000 -0.00003 0.00018 0.00015 2.91125 R9 2.08974 0.00003 -0.00001 0.00006 0.00005 2.08979 R10 2.09313 -0.00003 0.00018 -0.00006 0.00012 2.09325 R11 2.91125 0.00002 0.00004 0.00006 0.00010 2.91135 R12 2.09320 0.00004 0.00003 0.00009 0.00012 2.09332 R13 2.08936 0.00000 0.00006 -0.00001 0.00004 2.08940 R14 2.90929 -0.00005 0.00026 -0.00038 -0.00012 2.90917 R15 2.09890 -0.00001 0.00008 -0.00008 0.00000 2.09890 R16 2.08981 0.00003 0.00009 0.00008 0.00017 2.08998 A1 2.15126 0.00000 -0.00032 -0.00005 -0.00037 2.15089 A2 2.03835 0.00001 -0.00002 0.00001 -0.00001 2.03835 A3 2.09354 -0.00001 0.00034 0.00004 0.00038 2.09392 A4 2.08934 0.00001 0.00014 0.00000 0.00014 2.08948 A5 2.15241 0.00002 -0.00021 -0.00001 -0.00021 2.15219 A6 2.04143 -0.00003 0.00006 0.00001 0.00007 2.04151 A7 1.93712 -0.00001 0.00037 0.00002 0.00039 1.93751 A8 1.89335 -0.00002 -0.00006 -0.00039 -0.00045 1.89290 A9 1.95944 0.00002 0.00028 0.00049 0.00076 1.96020 A10 1.84942 0.00000 -0.00035 -0.00011 -0.00046 1.84896 A11 1.91137 -0.00001 0.00020 0.00016 0.00036 1.91174 A12 1.90965 0.00001 -0.00050 -0.00021 -0.00070 1.90894 A13 1.89974 0.00001 -0.00023 -0.00016 -0.00039 1.89935 A14 1.89475 0.00001 0.00007 0.00025 0.00032 1.89507 A15 2.00546 -0.00003 0.00012 0.00000 0.00011 2.00557 A16 1.84838 -0.00001 -0.00008 -0.00006 -0.00015 1.84823 A17 1.91326 0.00001 0.00021 -0.00002 0.00019 1.91345 A18 1.89573 0.00001 -0.00010 -0.00001 -0.00010 1.89564 A19 1.89803 0.00001 0.00006 0.00023 0.00030 1.89833 A20 1.91399 -0.00001 -0.00029 -0.00004 -0.00032 1.91367 A21 1.99888 0.00001 0.00026 -0.00013 0.00012 1.99899 A22 1.84942 0.00000 0.00001 0.00011 0.00012 1.84954 A23 1.89350 -0.00001 -0.00021 -0.00034 -0.00055 1.89294 A24 1.90404 0.00000 0.00015 0.00018 0.00033 1.90437 A25 1.94351 0.00000 -0.00062 -0.00049 -0.00112 1.94240 A26 1.89941 -0.00001 0.00066 0.00032 0.00098 1.90039 A27 1.93970 0.00003 -0.00005 0.00012 0.00007 1.93977 A28 1.91312 0.00001 0.00042 0.00025 0.00067 1.91379 A29 1.91457 -0.00003 0.00028 -0.00011 0.00017 1.91474 A30 1.85111 0.00000 -0.00068 -0.00005 -0.00072 1.85039 D1 3.14050 0.00000 -0.00083 -0.00112 -0.00195 3.13855 D2 -0.00056 0.00000 -0.00077 -0.00050 -0.00127 -0.00183 D3 -0.00982 0.00001 -0.00070 -0.00126 -0.00196 -0.01178 D4 3.13231 0.00000 -0.00065 -0.00064 -0.00129 3.13103 D5 -0.29146 0.00000 0.00014 0.00006 0.00020 -0.29126 D6 1.73362 -0.00001 -0.00011 -0.00030 -0.00040 1.73322 D7 -2.43709 0.00000 -0.00060 -0.00051 -0.00111 -2.43820 D8 2.85830 0.00000 0.00003 0.00019 0.00022 2.85852 D9 -1.39980 -0.00001 -0.00022 -0.00017 -0.00039 -1.40019 D10 0.71268 0.00000 -0.00071 -0.00038 -0.00110 0.71158 D11 -0.73286 -0.00001 0.00044 -0.00003 0.00041 -0.73245 D12 1.37791 0.00000 0.00100 0.00018 0.00118 1.37910 D13 -2.87308 0.00001 0.00055 0.00038 0.00093 -2.87215 D14 2.40823 0.00000 0.00039 -0.00062 -0.00023 2.40800 D15 -1.76418 0.00000 0.00095 -0.00040 0.00055 -1.76364 D16 0.26801 0.00001 0.00050 -0.00020 0.00030 0.26831 D17 -2.78245 0.00001 0.00269 0.00373 0.00642 -2.77603 D18 1.49643 0.00000 0.00287 0.00375 0.00662 1.50305 D19 -0.62966 0.00001 0.00286 0.00357 0.00644 -0.62323 D20 1.34068 0.00001 0.00187 0.00324 0.00511 1.34579 D21 -0.66363 0.00000 0.00205 0.00327 0.00532 -0.65831 D22 -2.78972 0.00000 0.00204 0.00309 0.00513 -2.78459 D23 -0.67937 0.00000 0.00245 0.00341 0.00586 -0.67351 D24 -2.68368 0.00000 0.00263 0.00343 0.00607 -2.67762 D25 1.47342 0.00000 0.00262 0.00325 0.00588 1.47929 D26 2.04667 -0.00001 -0.00337 -0.00525 -0.00863 2.03804 D27 -2.22153 -0.00001 -0.00348 -0.00501 -0.00849 -2.23002 D28 -0.07450 -0.00001 -0.00332 -0.00489 -0.00821 -0.08272 D29 -2.09096 -0.00001 -0.00343 -0.00548 -0.00892 -2.09987 D30 -0.07597 -0.00001 -0.00354 -0.00524 -0.00878 -0.08475 D31 2.07106 -0.00001 -0.00338 -0.00512 -0.00850 2.06256 D32 -0.07889 -0.00001 -0.00347 -0.00557 -0.00904 -0.08793 D33 1.93610 -0.00001 -0.00358 -0.00533 -0.00891 1.92719 D34 -2.20006 -0.00001 -0.00342 -0.00521 -0.00863 -2.20869 D35 0.73833 0.00000 0.00177 0.00326 0.00503 0.74336 D36 -1.36440 0.00001 0.00107 0.00301 0.00408 -1.36031 D37 2.89293 0.00002 0.00149 0.00299 0.00448 2.89741 D38 -1.38532 -0.00001 0.00168 0.00330 0.00498 -1.38034 D39 2.79514 -0.00001 0.00098 0.00305 0.00403 2.79917 D40 0.76928 0.00001 0.00139 0.00303 0.00442 0.77370 D41 2.89071 -0.00001 0.00170 0.00326 0.00496 2.89567 D42 0.78799 0.00000 0.00100 0.00301 0.00401 0.79200 D43 -1.23787 0.00001 0.00141 0.00299 0.00440 -1.23347 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013760 0.001800 NO RMS Displacement 0.003464 0.001200 NO Predicted change in Energy=-5.898970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064115 -2.685935 1.167216 2 1 0 -1.105891 -2.393353 1.093205 3 6 0 0.951288 -1.852035 0.916026 4 6 0 0.212826 -4.106303 1.562976 5 1 0 -0.683884 -4.575722 2.009262 6 1 0 0.437648 -4.689969 0.644442 7 6 0 1.395803 -4.220265 2.543240 8 1 0 1.792587 -5.251804 2.505276 9 1 0 1.014994 -4.079425 3.573848 10 6 0 2.539077 -3.216626 2.300042 11 1 0 2.624779 -2.553246 3.183030 12 1 0 3.500717 -3.757998 2.231775 13 6 0 2.364174 -2.339816 1.046819 14 1 0 2.627343 -2.926197 0.140985 15 1 0 3.076474 -1.494451 1.080750 16 1 0 0.813439 -0.819093 0.617252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084609 0.000000 3 C 1.337733 2.134573 0.000000 4 C 1.500256 2.212215 2.458779 0.000000 5 H 2.159734 2.404160 3.359676 1.106171 0.000000 6 H 2.131012 2.803274 2.896801 1.111268 1.770203 7 C 2.525663 3.420333 2.907565 1.540565 2.176368 8 H 3.438231 4.308811 3.846027 2.166967 2.614579 9 H 2.982980 3.673496 3.468334 2.165133 2.362292 10 C 2.888173 3.926834 2.509718 2.597352 3.509868 11 H 3.363222 4.279115 2.903717 3.294552 4.051590 12 H 3.871774 4.937553 3.444340 3.373253 4.269551 13 C 2.455785 3.470787 1.500427 2.831112 3.900798 14 H 2.890471 3.889431 2.136275 3.040493 4.144347 15 H 3.360121 4.277891 2.161346 3.905738 4.949410 16 H 2.134867 2.527578 1.084083 3.472877 4.276906 6 7 8 9 10 6 H 0.000000 7 C 2.178099 0.000000 8 H 2.369434 1.105871 0.000000 9 H 3.047542 1.107702 1.766627 0.000000 10 C 3.054138 1.540622 2.177457 2.165603 0.000000 11 H 3.974110 2.167640 2.904153 2.252414 1.107738 12 H 3.573596 2.177467 2.285600 2.843113 1.105665 13 C 3.065392 2.590967 3.306582 3.351478 1.539466 14 H 2.856418 2.993682 3.419815 3.964108 2.180291 15 H 4.167146 3.520454 4.218452 4.140933 2.177465 16 H 3.889170 3.951778 4.916532 4.405888 3.399672 11 12 13 14 15 11 H 0.000000 12 H 1.767365 0.000000 13 C 2.162606 2.169583 0.000000 14 H 3.064822 2.413727 1.110692 0.000000 15 H 2.396801 2.574584 1.105968 1.770529 0.000000 16 H 3.587681 4.297128 2.214024 2.820809 2.406713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.552718 1.351956 -0.177242 2 1 0 1.070908 2.240616 -0.520957 3 6 0 -0.780286 1.240816 -0.160562 4 6 0 1.405632 0.216151 0.305719 5 1 0 2.452338 0.334726 -0.031860 6 1 0 1.437683 0.247698 1.416077 7 6 0 0.869014 -1.153690 -0.151356 8 1 0 1.278557 -1.937127 0.513062 9 1 0 1.270704 -1.371264 -1.160469 10 6 0 -0.666775 -1.266043 -0.198732 11 1 0 -0.978864 -1.444887 -1.246443 12 1 0 -0.992186 -2.155546 0.371693 13 6 0 -1.414845 -0.027977 0.328089 14 1 0 -1.405092 -0.030221 1.438736 15 1 0 -2.479133 -0.081382 0.032111 16 1 0 -1.447667 2.030110 -0.487448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134773 4.5957860 2.5795467 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4603072517 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000022 0.000047 -0.005566 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178612753697E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9999 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 0.000094831 0.000041387 -0.000005449 2 1 0.000025834 -0.000029839 -0.000034724 3 6 -0.000099552 -0.000214755 0.000049188 4 6 0.000098900 0.000045463 -0.000057996 5 1 -0.000008533 0.000043124 0.000045063 6 1 -0.000032454 0.000032048 -0.000002399 7 6 -0.000060914 0.000040599 0.000054466 8 1 0.000030660 -0.000006284 -0.000016256 9 1 0.000031779 -0.000018622 -0.000066917 10 6 0.000031760 -0.000000475 -0.000026325 11 1 -0.000015476 0.000002745 0.000025192 12 1 -0.000002845 0.000018630 0.000009524 13 6 -0.000045726 -0.000017351 -0.000051409 14 1 -0.000079944 -0.000011203 0.000048696 15 1 0.000010040 -0.000014372 0.000043765 16 1 0.000021641 0.000088905 -0.000014420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214755 RMS 0.000053301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179879 RMS 0.000034695 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -8.32D-07 DEPred=-5.90D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.46D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00312 0.01072 0.01447 0.01915 Eigenvalues --- 0.02604 0.03283 0.03443 0.04351 0.04778 Eigenvalues --- 0.05016 0.05654 0.06009 0.07373 0.08341 Eigenvalues --- 0.08723 0.09021 0.09386 0.10066 0.10965 Eigenvalues --- 0.12402 0.15240 0.16183 0.19509 0.20976 Eigenvalues --- 0.23529 0.27005 0.28519 0.30642 0.33296 Eigenvalues --- 0.35701 0.36576 0.36986 0.37046 0.37255 Eigenvalues --- 0.37295 0.37396 0.38132 0.39022 0.41403 Eigenvalues --- 0.54142 0.87189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.58152400D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65763 -0.22929 -0.47559 0.03125 0.01599 Iteration 1 RMS(Cart)= 0.00573326 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04961 -0.00003 0.00012 0.00002 0.00015 2.04976 R2 2.52795 -0.00018 0.00015 0.00000 0.00015 2.52810 R3 2.83507 -0.00009 0.00004 -0.00005 -0.00001 2.83507 R4 2.83540 -0.00006 0.00008 -0.00004 0.00004 2.83544 R5 2.04862 0.00009 -0.00030 -0.00008 -0.00038 2.04824 R6 2.09036 0.00001 -0.00018 -0.00005 -0.00024 2.09012 R7 2.09999 -0.00002 0.00032 0.00015 0.00046 2.10046 R8 2.91125 -0.00003 0.00004 0.00015 0.00018 2.91143 R9 2.08979 0.00002 0.00006 0.00004 0.00010 2.08989 R10 2.09325 -0.00008 0.00010 -0.00007 0.00003 2.09328 R11 2.91135 -0.00006 0.00013 -0.00005 0.00007 2.91143 R12 2.09332 0.00002 0.00015 0.00007 0.00021 2.09354 R13 2.08940 -0.00001 0.00006 -0.00002 0.00004 2.08944 R14 2.90917 -0.00005 0.00005 -0.00007 -0.00002 2.90915 R15 2.09890 -0.00005 0.00004 -0.00010 -0.00006 2.09885 R16 2.08998 0.00000 0.00018 0.00005 0.00023 2.09020 A1 2.15089 0.00002 -0.00036 -0.00011 -0.00046 2.15042 A2 2.03835 0.00000 0.00003 -0.00007 -0.00004 2.03830 A3 2.09392 -0.00002 0.00033 0.00018 0.00050 2.09442 A4 2.08948 -0.00001 0.00012 -0.00012 -0.00001 2.08947 A5 2.15219 0.00004 -0.00014 0.00005 -0.00008 2.15211 A6 2.04151 -0.00003 0.00002 0.00007 0.00009 2.04160 A7 1.93751 -0.00003 0.00042 -0.00004 0.00039 1.93790 A8 1.89290 -0.00004 -0.00036 -0.00039 -0.00074 1.89215 A9 1.96020 0.00006 0.00060 0.00074 0.00133 1.96153 A10 1.84896 0.00002 -0.00040 -0.00013 -0.00053 1.84843 A11 1.91174 -0.00003 0.00027 0.00006 0.00033 1.91207 A12 1.90894 0.00002 -0.00062 -0.00030 -0.00092 1.90802 A13 1.89935 0.00002 -0.00036 -0.00018 -0.00053 1.89882 A14 1.89507 0.00001 0.00026 0.00024 0.00050 1.89558 A15 2.00557 -0.00003 0.00002 0.00010 0.00009 2.00565 A16 1.84823 0.00000 -0.00009 -0.00005 -0.00014 1.84809 A17 1.91345 -0.00001 0.00024 -0.00008 0.00017 1.91361 A18 1.89564 0.00001 -0.00008 -0.00003 -0.00010 1.89554 A19 1.89833 0.00001 0.00023 0.00009 0.00032 1.89866 A20 1.91367 0.00002 -0.00035 -0.00001 -0.00036 1.91331 A21 1.99899 -0.00006 0.00016 -0.00033 -0.00020 1.99879 A22 1.84954 -0.00001 0.00011 0.00007 0.00017 1.84972 A23 1.89294 0.00003 -0.00046 -0.00009 -0.00055 1.89240 A24 1.90437 0.00002 0.00032 0.00030 0.00063 1.90501 A25 1.94240 0.00007 -0.00104 -0.00070 -0.00175 1.94065 A26 1.90039 -0.00004 0.00078 0.00035 0.00114 1.90153 A27 1.93977 0.00000 0.00016 -0.00002 0.00015 1.93992 A28 1.91379 -0.00001 0.00060 0.00026 0.00086 1.91464 A29 1.91474 -0.00006 0.00018 0.00014 0.00033 1.91507 A30 1.85039 0.00004 -0.00065 0.00001 -0.00064 1.84975 D1 3.13855 0.00001 -0.00158 -0.00101 -0.00259 3.13595 D2 -0.00183 0.00001 -0.00110 0.00000 -0.00110 -0.00293 D3 -0.01178 -0.00001 -0.00165 -0.00126 -0.00291 -0.01469 D4 3.13103 -0.00001 -0.00117 -0.00025 -0.00142 3.12961 D5 -0.29126 -0.00002 0.00029 -0.00057 -0.00029 -0.29155 D6 1.73322 -0.00003 -0.00017 -0.00098 -0.00115 1.73207 D7 -2.43820 -0.00001 -0.00081 -0.00115 -0.00197 -2.44017 D8 2.85852 -0.00001 0.00036 -0.00034 0.00001 2.85853 D9 -1.40019 -0.00002 -0.00010 -0.00075 -0.00085 -1.40104 D10 0.71158 0.00001 -0.00074 -0.00092 -0.00167 0.70991 D11 -0.73245 -0.00002 0.00032 -0.00036 -0.00003 -0.73248 D12 1.37910 -0.00002 0.00092 -0.00025 0.00068 1.37977 D13 -2.87215 0.00001 0.00070 -0.00003 0.00068 -2.87147 D14 2.40800 -0.00002 -0.00013 -0.00131 -0.00143 2.40657 D15 -1.76364 -0.00002 0.00048 -0.00120 -0.00072 -1.76436 D16 0.26831 0.00001 0.00026 -0.00098 -0.00072 0.26758 D17 -2.77603 0.00001 0.00515 0.00534 0.01049 -2.76555 D18 1.50305 0.00000 0.00531 0.00536 0.01067 1.51372 D19 -0.62323 0.00000 0.00520 0.00516 0.01036 -0.61287 D20 1.34579 0.00003 0.00398 0.00483 0.00881 1.35460 D21 -0.65831 0.00001 0.00414 0.00485 0.00899 -0.64932 D22 -2.78459 0.00002 0.00403 0.00465 0.00868 -2.77591 D23 -0.67351 0.00001 0.00466 0.00512 0.00978 -0.66373 D24 -2.67762 -0.00001 0.00483 0.00514 0.00996 -2.66765 D25 1.47929 -0.00001 0.00472 0.00494 0.00965 1.48894 D26 2.03804 0.00000 -0.00708 -0.00711 -0.01419 2.02385 D27 -2.23002 0.00001 -0.00702 -0.00698 -0.01400 -2.24402 D28 -0.08272 0.00000 -0.00676 -0.00683 -0.01359 -0.09630 D29 -2.09987 0.00000 -0.00735 -0.00734 -0.01470 -2.11457 D30 -0.08475 0.00000 -0.00729 -0.00721 -0.01450 -0.09925 D31 2.06256 0.00000 -0.00703 -0.00706 -0.01409 2.04846 D32 -0.08793 0.00000 -0.00737 -0.00746 -0.01483 -0.10276 D33 1.92719 0.00000 -0.00731 -0.00733 -0.01464 1.91255 D34 -2.20869 -0.00001 -0.00705 -0.00718 -0.01423 -2.22292 D35 0.74336 0.00000 0.00420 0.00464 0.00884 0.75220 D36 -1.36031 0.00002 0.00349 0.00448 0.00797 -1.35234 D37 2.89741 0.00001 0.00383 0.00424 0.00807 2.90547 D38 -1.38034 0.00001 0.00415 0.00482 0.00897 -1.37138 D39 2.79917 0.00003 0.00344 0.00466 0.00810 2.80727 D40 0.77370 0.00002 0.00377 0.00441 0.00819 0.78189 D41 2.89567 0.00000 0.00410 0.00462 0.00872 2.90439 D42 0.79200 0.00001 0.00339 0.00446 0.00785 0.79985 D43 -1.23347 0.00000 0.00373 0.00422 0.00794 -1.22553 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.022581 0.001800 NO RMS Displacement 0.005733 0.001200 NO Predicted change in Energy=-7.220005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063560 -2.684553 1.168364 2 1 0 -1.104978 -2.389988 1.096082 3 6 0 0.952637 -1.852443 0.914035 4 6 0 0.211314 -4.105119 1.564847 5 1 0 -0.685070 -4.572586 2.013520 6 1 0 0.431995 -4.689744 0.645622 7 6 0 1.397519 -4.222873 2.540906 8 1 0 1.797021 -5.253027 2.493507 9 1 0 1.019710 -4.091374 3.573866 10 6 0 2.537135 -3.213962 2.302141 11 1 0 2.613949 -2.547343 3.183646 12 1 0 3.501805 -3.750874 2.241527 13 6 0 2.365100 -2.341291 1.045647 14 1 0 2.628586 -2.930378 0.141699 15 1 0 3.078445 -1.496559 1.077283 16 1 0 0.815651 -0.820122 0.613453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084687 0.000000 3 C 1.337814 2.134449 0.000000 4 C 1.500253 2.212247 2.459200 0.000000 5 H 2.159915 2.404527 3.360079 1.106046 0.000000 6 H 2.130639 2.802513 2.897135 1.111513 1.769945 7 C 2.526865 3.421910 2.909220 1.540662 2.176606 8 H 3.437269 4.309453 3.843395 2.166696 2.618046 9 H 2.989826 3.680818 3.477357 2.165606 2.360619 10 C 2.886059 3.924091 2.508227 2.597539 3.508813 11 H 3.353989 4.267681 2.897236 3.289352 4.044050 12 H 3.873053 4.938269 3.444493 3.377975 4.272835 13 C 2.455865 3.470786 1.500448 2.831864 3.901153 14 H 2.891732 3.891319 2.137113 3.041146 4.144982 15 H 3.360330 4.277802 2.161565 3.906756 4.950003 16 H 2.134723 2.527098 1.083882 3.472978 4.277071 6 7 8 9 10 6 H 0.000000 7 C 2.177683 0.000000 8 H 2.365431 1.105924 0.000000 9 H 3.045992 1.107718 1.766586 0.000000 10 C 3.058365 1.540661 2.177654 2.165576 0.000000 11 H 3.973962 2.167999 2.909363 2.253421 1.107851 12 H 3.584985 2.177253 2.286098 2.837581 1.105684 13 C 3.067922 2.590823 3.301094 3.356302 1.539457 14 H 2.859076 2.990361 3.408401 3.964362 2.180892 15 H 4.169706 3.521433 4.214117 4.147816 2.177788 16 H 3.888727 3.953777 4.914095 4.416647 3.397887 11 12 13 14 15 11 H 0.000000 12 H 1.767587 0.000000 13 C 2.162273 2.170058 0.000000 14 H 3.066003 2.417644 1.110662 0.000000 15 H 2.399306 2.572281 1.106089 1.770177 0.000000 16 H 3.580930 4.295969 2.213941 2.821784 2.406853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.527095 1.361566 -0.178545 2 1 0 1.027897 2.259410 -0.524407 3 6 0 -0.803715 1.226310 -0.158653 4 6 0 1.402158 0.242429 0.303697 5 1 0 2.445639 0.379623 -0.036394 6 1 0 1.436585 0.277209 1.414132 7 6 0 0.890187 -1.138882 -0.147418 8 1 0 1.308707 -1.910931 0.524778 9 1 0 1.301016 -1.357087 -1.152727 10 6 0 -0.643331 -1.276398 -0.202609 11 1 0 -0.948153 -1.452382 -1.253061 12 1 0 -0.956026 -2.175532 0.359811 13 6 0 -1.413972 -0.054560 0.329511 14 1 0 -1.402506 -0.059255 1.440104 15 1 0 -2.477822 -0.127200 0.035610 16 1 0 -1.485866 2.003349 -0.483741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6149929 4.5937744 2.5793949 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4573135397 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000032 0.000044 -0.009179 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178721117069E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9999 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 0.000138496 0.000080536 0.000008684 2 1 0.000043715 -0.000070044 -0.000064091 3 6 -0.000133667 -0.000345383 0.000099036 4 6 0.000197798 0.000028803 -0.000186041 5 1 -0.000042037 0.000073998 0.000099670 6 1 -0.000069363 0.000074824 0.000037832 7 6 -0.000072162 0.000089975 0.000040858 8 1 0.000050774 0.000021282 -0.000011209 9 1 0.000032702 -0.000014596 -0.000099689 10 6 0.000079202 -0.000012519 -0.000002475 11 1 -0.000025933 -0.000045874 0.000007429 12 1 -0.000010920 0.000054013 -0.000001065 13 6 -0.000020884 -0.000025088 -0.000052948 14 1 -0.000139855 -0.000037781 0.000092775 15 1 -0.000037880 -0.000054106 0.000072724 16 1 0.000010014 0.000181958 -0.000041488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345383 RMS 0.000092073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281999 RMS 0.000061745 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.08D-06 DEPred=-7.22D-07 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 5.0454D+00 1.7390D-01 Trust test= 1.50D+00 RLast= 5.80D-02 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00316 0.01100 0.01437 0.01971 Eigenvalues --- 0.02642 0.03276 0.03440 0.04555 0.04787 Eigenvalues --- 0.05097 0.05609 0.06009 0.07363 0.08266 Eigenvalues --- 0.08703 0.09035 0.09339 0.10074 0.11099 Eigenvalues --- 0.12378 0.15121 0.16225 0.19529 0.20913 Eigenvalues --- 0.24684 0.27271 0.28740 0.30661 0.33663 Eigenvalues --- 0.35187 0.36446 0.36977 0.37153 0.37246 Eigenvalues --- 0.37285 0.37408 0.38885 0.39782 0.41521 Eigenvalues --- 0.56631 1.07518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.96964949D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81770 1.59084 -0.87285 -0.67219 0.13650 Iteration 1 RMS(Cart)= 0.00977088 RMS(Int)= 0.00006061 Iteration 2 RMS(Cart)= 0.00006736 RMS(Int)= 0.00002738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04976 -0.00006 0.00020 0.00004 0.00024 2.05000 R2 2.52810 -0.00028 0.00018 0.00007 0.00027 2.52837 R3 2.83507 -0.00016 -0.00003 0.00001 0.00000 2.83507 R4 2.83544 -0.00007 0.00006 -0.00005 0.00002 2.83545 R5 2.04824 0.00018 -0.00051 -0.00012 -0.00063 2.04761 R6 2.09012 0.00004 -0.00032 -0.00010 -0.00042 2.08970 R7 2.10046 -0.00008 0.00051 0.00026 0.00077 2.10123 R8 2.91143 -0.00004 0.00008 0.00019 0.00026 2.91169 R9 2.08989 0.00000 0.00008 0.00013 0.00021 2.09011 R10 2.09328 -0.00011 0.00018 -0.00020 -0.00002 2.09327 R11 2.91143 -0.00014 0.00022 -0.00006 0.00014 2.91156 R12 2.09354 -0.00002 0.00022 0.00020 0.00042 2.09395 R13 2.08944 -0.00004 0.00008 -0.00002 0.00007 2.08951 R14 2.90915 -0.00011 0.00002 -0.00010 -0.00009 2.90906 R15 2.09885 -0.00009 0.00008 -0.00016 -0.00008 2.09876 R16 2.09020 -0.00006 0.00027 0.00016 0.00043 2.09063 A1 2.15042 0.00006 -0.00056 -0.00020 -0.00075 2.14968 A2 2.03830 -0.00001 0.00004 -0.00007 -0.00002 2.03828 A3 2.09442 -0.00004 0.00052 0.00026 0.00077 2.09519 A4 2.08947 -0.00003 0.00024 -0.00025 -0.00004 2.08944 A5 2.15211 0.00005 -0.00029 0.00021 -0.00007 2.15205 A6 2.04160 -0.00002 0.00005 0.00003 0.00009 2.04169 A7 1.93790 -0.00005 0.00064 0.00004 0.00069 1.93859 A8 1.89215 -0.00006 -0.00057 -0.00079 -0.00133 1.89083 A9 1.96153 0.00009 0.00096 0.00134 0.00222 1.96375 A10 1.84843 0.00004 -0.00065 -0.00021 -0.00086 1.84757 A11 1.91207 -0.00004 0.00046 0.00003 0.00051 1.91258 A12 1.90802 0.00003 -0.00098 -0.00052 -0.00150 1.90652 A13 1.89882 0.00002 -0.00057 -0.00036 -0.00088 1.89793 A14 1.89558 0.00001 0.00039 0.00051 0.00093 1.89651 A15 2.00565 -0.00001 0.00005 0.00003 -0.00005 2.00560 A16 1.84809 0.00001 -0.00018 -0.00001 -0.00021 1.84788 A17 1.91361 -0.00003 0.00039 -0.00009 0.00034 1.91395 A18 1.89554 0.00000 -0.00010 -0.00007 -0.00013 1.89541 A19 1.89866 0.00002 0.00041 0.00017 0.00061 1.89927 A20 1.91331 0.00006 -0.00052 -0.00017 -0.00064 1.91267 A21 1.99879 -0.00013 0.00025 -0.00057 -0.00044 1.99835 A22 1.84972 -0.00002 0.00015 0.00021 0.00033 1.85005 A23 1.89240 0.00006 -0.00078 -0.00023 -0.00098 1.89142 A24 1.90501 0.00003 0.00048 0.00065 0.00117 1.90617 A25 1.94065 0.00014 -0.00153 -0.00146 -0.00304 1.93761 A26 1.90153 -0.00007 0.00122 0.00057 0.00181 1.90334 A27 1.93992 -0.00002 0.00032 0.00008 0.00042 1.94034 A28 1.91464 -0.00004 0.00093 0.00054 0.00148 1.91612 A29 1.91507 -0.00009 0.00028 0.00012 0.00042 1.91549 A30 1.84975 0.00008 -0.00118 0.00025 -0.00093 1.84881 D1 3.13595 0.00001 -0.00274 -0.00166 -0.00442 3.13153 D2 -0.00293 0.00000 -0.00203 0.00044 -0.00160 -0.00453 D3 -0.01469 -0.00002 -0.00299 -0.00201 -0.00500 -0.01969 D4 3.12961 -0.00003 -0.00228 0.00009 -0.00218 3.12743 D5 -0.29155 -0.00005 0.00049 -0.00096 -0.00047 -0.29202 D6 1.73207 -0.00007 -0.00026 -0.00165 -0.00191 1.73016 D7 -2.44017 -0.00002 -0.00126 -0.00200 -0.00328 -2.44345 D8 2.85853 -0.00002 0.00073 -0.00063 0.00007 2.85860 D9 -1.40104 -0.00004 -0.00003 -0.00132 -0.00137 -1.40241 D10 0.70991 0.00001 -0.00103 -0.00167 -0.00274 0.70717 D11 -0.73248 -0.00003 0.00087 -0.00098 -0.00008 -0.73256 D12 1.37977 -0.00004 0.00188 -0.00086 0.00102 1.38079 D13 -2.87147 0.00001 0.00136 -0.00016 0.00122 -2.87025 D14 2.40657 -0.00002 0.00021 -0.00295 -0.00272 2.40385 D15 -1.76436 -0.00004 0.00121 -0.00283 -0.00162 -1.76598 D16 0.26758 0.00001 0.00070 -0.00212 -0.00142 0.26616 D17 -2.76555 0.00002 0.00818 0.00962 0.01781 -2.74773 D18 1.51372 0.00000 0.00849 0.00955 0.01803 1.53175 D19 -0.61287 -0.00001 0.00829 0.00924 0.01753 -0.59534 D20 1.35460 0.00005 0.00635 0.00861 0.01497 1.36957 D21 -0.64932 0.00003 0.00666 0.00853 0.01519 -0.63413 D22 -2.77591 0.00003 0.00647 0.00822 0.01469 -2.76123 D23 -0.66373 0.00001 0.00742 0.00914 0.01656 -0.64717 D24 -2.66765 -0.00001 0.00773 0.00906 0.01678 -2.65088 D25 1.48894 -0.00001 0.00754 0.00875 0.01628 1.50522 D26 2.02385 0.00001 -0.01124 -0.01300 -0.02425 1.99960 D27 -2.24402 0.00002 -0.01112 -0.01275 -0.02386 -2.26788 D28 -0.09630 0.00001 -0.01071 -0.01243 -0.02315 -0.11945 D29 -2.11457 0.00001 -0.01164 -0.01353 -0.02519 -2.13976 D30 -0.09925 0.00002 -0.01152 -0.01328 -0.02480 -0.12406 D31 2.04846 0.00001 -0.01111 -0.01296 -0.02409 2.02437 D32 -0.10276 0.00000 -0.01170 -0.01362 -0.02533 -0.12809 D33 1.91255 0.00001 -0.01158 -0.01338 -0.02494 1.88761 D34 -2.22292 0.00000 -0.01117 -0.01306 -0.02422 -2.24714 D35 0.75220 0.00000 0.00648 0.00866 0.01513 0.76733 D36 -1.35234 0.00003 0.00532 0.00853 0.01385 -1.33849 D37 2.90547 0.00000 0.00604 0.00784 0.01388 2.91936 D38 -1.37138 0.00002 0.00636 0.00900 0.01536 -1.35602 D39 2.80727 0.00005 0.00519 0.00887 0.01408 2.82134 D40 0.78189 0.00003 0.00592 0.00819 0.01411 0.79601 D41 2.90439 0.00000 0.00635 0.00854 0.01487 2.91926 D42 0.79985 0.00003 0.00519 0.00841 0.01359 0.81344 D43 -1.22553 0.00001 0.00592 0.00772 0.01363 -1.21190 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.038300 0.001800 NO RMS Displacement 0.009772 0.001200 NO Predicted change in Energy=-7.855338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062599 -2.682219 1.170363 2 1 0 -1.103394 -2.384286 1.101054 3 6 0 0.954945 -1.853190 0.910662 4 6 0 0.208856 -4.103112 1.568027 5 1 0 -0.686890 -4.567350 2.020760 6 1 0 0.422515 -4.689234 0.647601 7 6 0 1.400445 -4.227256 2.536926 8 1 0 1.804532 -5.254878 2.473483 9 1 0 1.027832 -4.111642 3.573657 10 6 0 2.533731 -3.209392 2.305682 11 1 0 2.595330 -2.537244 3.184459 12 1 0 3.503387 -3.738666 2.258232 13 6 0 2.366651 -2.343880 1.043640 14 1 0 2.630455 -2.937673 0.142924 15 1 0 3.081944 -1.500365 1.071438 16 1 0 0.819517 -0.821848 0.607237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084814 0.000000 3 C 1.337957 2.134261 0.000000 4 C 1.500254 2.212335 2.459863 0.000000 5 H 2.160240 2.405224 3.360745 1.105824 0.000000 6 H 2.129959 2.801214 2.897556 1.111923 1.769520 7 C 2.528860 3.424540 2.911940 1.540798 2.176937 8 H 3.435531 4.310440 3.838709 2.166240 2.623897 9 H 3.001352 3.693190 3.492486 2.166414 2.357845 10 C 2.882323 3.919261 2.505579 2.597674 3.506798 11 H 3.337990 4.247885 2.885991 3.280251 4.030942 12 H 3.875022 4.939214 3.444637 3.385726 4.278029 13 C 2.455970 3.470755 1.500458 2.833012 3.901628 14 H 2.893687 3.894339 2.138423 3.041925 4.145708 15 H 3.360760 4.277761 2.162049 3.908391 4.950931 16 H 2.134530 2.526391 1.083547 3.473142 4.277393 6 7 8 9 10 6 H 0.000000 7 C 2.176997 0.000000 8 H 2.358764 1.106037 0.000000 9 H 3.043325 1.107709 1.766532 0.000000 10 C 3.065354 1.540733 2.178050 2.165536 0.000000 11 H 3.973390 2.168684 2.918284 2.255494 1.108073 12 H 3.604093 2.176869 2.287212 2.828043 1.105720 13 C 3.072003 2.590475 3.291556 3.364284 1.539408 14 H 2.863156 2.984492 3.388671 3.964408 2.181905 15 H 4.173857 3.522929 4.206409 4.159236 2.178226 16 H 3.887919 3.957017 4.909672 4.434613 3.394645 11 12 13 14 15 11 H 0.000000 12 H 1.768016 0.000000 13 C 2.161663 2.170906 0.000000 14 H 3.067981 2.424485 1.110618 0.000000 15 H 2.403491 2.568285 1.106315 1.769699 0.000000 16 H 3.569057 4.293807 2.213742 2.823437 2.407165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.485432 1.375962 -0.180763 2 1 0 0.957811 2.287839 -0.530278 3 6 0 -0.840922 1.201990 -0.155360 4 6 0 1.395524 0.284593 0.300288 5 1 0 2.433051 0.451453 -0.044012 6 1 0 1.433703 0.325067 1.410818 7 6 0 0.923716 -1.114307 -0.140772 8 1 0 1.355509 -1.867463 0.544522 9 1 0 1.349942 -1.333605 -1.139401 10 6 0 -0.605215 -1.291896 -0.209257 11 1 0 -0.898441 -1.461852 -1.264225 12 1 0 -0.897113 -2.206476 0.339337 13 6 0 -1.411439 -0.097390 0.331977 14 1 0 -1.396631 -0.106065 1.442462 15 1 0 -2.473926 -0.201197 0.041670 16 1 0 -1.546479 1.958587 -0.477578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181013 4.5902225 2.5793771 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4542739870 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.000071 0.000070 -0.014778 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178796363920E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9999 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 0.000218351 0.000152736 0.000023073 2 1 0.000074780 -0.000139077 -0.000112507 3 6 -0.000207819 -0.000534815 0.000200242 4 6 0.000336305 -0.000004471 -0.000406949 5 1 -0.000107595 0.000125623 0.000189282 6 1 -0.000129383 0.000139783 0.000108020 7 6 -0.000061752 0.000174640 0.000003249 8 1 0.000085084 0.000081786 0.000000876 9 1 0.000028798 -0.000006257 -0.000141145 10 6 0.000166460 -0.000056597 0.000072063 11 1 -0.000042726 -0.000145640 -0.000026981 12 1 -0.000026023 0.000119009 -0.000020771 13 6 0.000045620 -0.000040345 -0.000065854 14 1 -0.000226371 -0.000076780 0.000168572 15 1 -0.000135878 -0.000122995 0.000105674 16 1 -0.000017852 0.000333401 -0.000096844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534815 RMS 0.000162769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452510 RMS 0.000109675 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -7.52D-07 DEPred=-7.86D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 9.89D-02 DXMaxT set to 3.00D+00 ITU= 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00316 0.01072 0.01434 0.01940 Eigenvalues --- 0.02664 0.03282 0.03424 0.04278 0.04787 Eigenvalues --- 0.05072 0.05470 0.05890 0.07357 0.08388 Eigenvalues --- 0.08686 0.09047 0.09199 0.10097 0.11145 Eigenvalues --- 0.12291 0.15191 0.16239 0.19541 0.20828 Eigenvalues --- 0.23584 0.26985 0.28914 0.30618 0.33926 Eigenvalues --- 0.35308 0.36385 0.36973 0.37163 0.37248 Eigenvalues --- 0.37284 0.37403 0.38983 0.40193 0.41515 Eigenvalues --- 0.56690 0.90063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.36890736D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64004 -1.53369 0.00000 1.66750 -0.77384 Iteration 1 RMS(Cart)= 0.00795877 RMS(Int)= 0.00003712 Iteration 2 RMS(Cart)= 0.00004454 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05000 -0.00010 -0.00003 0.00013 0.00011 2.05011 R2 2.52837 -0.00045 -0.00012 0.00017 0.00004 2.52841 R3 2.83507 -0.00026 0.00012 -0.00011 0.00000 2.83507 R4 2.83545 -0.00007 -0.00002 -0.00006 -0.00008 2.83537 R5 2.04761 0.00035 0.00010 -0.00014 -0.00004 2.04757 R6 2.08970 0.00011 0.00004 -0.00015 -0.00011 2.08959 R7 2.10123 -0.00019 -0.00009 0.00041 0.00033 2.10156 R8 2.91169 -0.00004 -0.00019 0.00021 0.00003 2.91171 R9 2.09011 -0.00004 0.00000 0.00033 0.00033 2.09044 R10 2.09327 -0.00014 -0.00003 -0.00033 -0.00037 2.09290 R11 2.91156 -0.00028 -0.00002 0.00007 0.00006 2.91162 R12 2.09395 -0.00011 0.00002 0.00042 0.00043 2.09439 R13 2.08951 -0.00008 0.00002 0.00002 0.00004 2.08955 R14 2.90906 -0.00018 0.00029 -0.00072 -0.00043 2.90863 R15 2.09876 -0.00015 0.00007 -0.00015 -0.00008 2.09869 R16 2.09063 -0.00018 0.00000 0.00036 0.00036 2.09099 A1 2.14968 0.00012 0.00003 -0.00044 -0.00041 2.14926 A2 2.03828 -0.00004 0.00003 -0.00027 -0.00024 2.03804 A3 2.09519 -0.00007 -0.00006 0.00071 0.00065 2.09584 A4 2.08944 -0.00007 -0.00004 0.00011 0.00008 2.08952 A5 2.15205 0.00006 0.00010 0.00010 0.00020 2.15225 A6 2.04169 0.00001 -0.00006 -0.00023 -0.00029 2.04140 A7 1.93859 -0.00010 0.00002 -0.00010 -0.00008 1.93851 A8 1.89083 -0.00009 0.00016 -0.00145 -0.00130 1.88953 A9 1.96375 0.00013 -0.00023 0.00247 0.00227 1.96603 A10 1.84757 0.00006 0.00009 -0.00029 -0.00020 1.84737 A11 1.91258 -0.00005 -0.00017 -0.00022 -0.00039 1.91219 A12 1.90652 0.00004 0.00014 -0.00061 -0.00048 1.90605 A13 1.89793 0.00003 0.00007 -0.00068 -0.00063 1.89731 A14 1.89651 0.00000 -0.00009 0.00070 0.00059 1.89710 A15 2.00560 0.00003 -0.00016 0.00027 0.00016 2.00577 A16 1.84788 0.00002 0.00008 -0.00002 0.00007 1.84795 A17 1.91395 -0.00007 0.00008 -0.00005 0.00002 1.91397 A18 1.89541 -0.00001 0.00004 -0.00024 -0.00021 1.89520 A19 1.89927 0.00002 -0.00011 0.00055 0.00043 1.89970 A20 1.91267 0.00013 -0.00003 -0.00045 -0.00049 1.91218 A21 1.99835 -0.00025 -0.00003 -0.00061 -0.00059 1.99776 A22 1.85005 -0.00005 -0.00004 0.00042 0.00039 1.85044 A23 1.89142 0.00013 0.00019 -0.00075 -0.00057 1.89085 A24 1.90617 0.00004 0.00002 0.00090 0.00090 1.90708 A25 1.93761 0.00025 0.00014 -0.00210 -0.00193 1.93567 A26 1.90334 -0.00010 -0.00031 0.00074 0.00042 1.90376 A27 1.94034 -0.00007 0.00012 0.00071 0.00082 1.94117 A28 1.91612 -0.00010 -0.00012 0.00093 0.00081 1.91692 A29 1.91549 -0.00014 0.00004 -0.00037 -0.00034 1.91514 A30 1.84881 0.00015 0.00011 0.00024 0.00036 1.84917 D1 3.13153 0.00001 0.00055 -0.00234 -0.00179 3.12974 D2 -0.00453 -0.00001 0.00050 -0.00042 0.00008 -0.00445 D3 -0.01969 -0.00005 0.00045 -0.00340 -0.00294 -0.02263 D4 3.12743 -0.00007 0.00040 -0.00147 -0.00108 3.12636 D5 -0.29202 -0.00009 -0.00008 -0.00399 -0.00406 -0.29608 D6 1.73016 -0.00012 0.00014 -0.00525 -0.00511 1.72504 D7 -2.44345 -0.00005 0.00028 -0.00544 -0.00515 -2.44860 D8 2.85860 -0.00004 0.00002 -0.00300 -0.00298 2.85562 D9 -1.40241 -0.00007 0.00024 -0.00427 -0.00403 -1.40644 D10 0.70717 0.00000 0.00037 -0.00445 -0.00407 0.70310 D11 -0.73256 -0.00005 -0.00002 0.00011 0.00007 -0.73249 D12 1.38079 -0.00008 -0.00028 0.00042 0.00013 1.38092 D13 -2.87025 0.00000 -0.00027 0.00157 0.00130 -2.86895 D14 2.40385 -0.00003 0.00003 -0.00170 -0.00167 2.40217 D15 -1.76598 -0.00006 -0.00023 -0.00139 -0.00162 -1.76760 D16 0.26616 0.00001 -0.00021 -0.00024 -0.00045 0.26571 D17 -2.74773 0.00003 -0.00170 0.01723 0.01552 -2.73221 D18 1.53175 -0.00001 -0.00177 0.01724 0.01546 1.54721 D19 -0.59534 -0.00001 -0.00165 0.01682 0.01518 -0.58016 D20 1.36957 0.00010 -0.00145 0.01576 0.01431 1.38387 D21 -0.63413 0.00006 -0.00153 0.01577 0.01425 -0.61989 D22 -2.76123 0.00006 -0.00140 0.01536 0.01396 -2.74727 D23 -0.64717 0.00003 -0.00155 0.01658 0.01503 -0.63215 D24 -2.65088 -0.00001 -0.00163 0.01659 0.01497 -2.63591 D25 1.50522 -0.00002 -0.00150 0.01618 0.01468 1.51990 D26 1.99960 0.00002 0.00221 -0.02155 -0.01934 1.98026 D27 -2.26788 0.00005 0.00209 -0.02099 -0.01890 -2.28678 D28 -0.11945 0.00002 0.00207 -0.02059 -0.01852 -0.13797 D29 -2.13976 0.00003 0.00225 -0.02230 -0.02003 -2.15980 D30 -0.12406 0.00006 0.00213 -0.02173 -0.01960 -0.14365 D31 2.02437 0.00003 0.00211 -0.02133 -0.01921 2.00516 D32 -0.12809 0.00001 0.00241 -0.02247 -0.02006 -0.14815 D33 1.88761 0.00003 0.00229 -0.02190 -0.01962 1.86799 D34 -2.24714 0.00001 0.00227 -0.02150 -0.01924 -2.26638 D35 0.76733 0.00000 -0.00127 0.01265 0.01138 0.77872 D36 -1.33849 0.00003 -0.00089 0.01247 0.01157 -1.32691 D37 2.91936 -0.00001 -0.00098 0.01186 0.01088 2.93023 D38 -1.35602 0.00006 -0.00126 0.01290 0.01165 -1.34437 D39 2.82134 0.00009 -0.00087 0.01272 0.01184 2.83318 D40 0.79601 0.00004 -0.00097 0.01211 0.01114 0.80715 D41 2.91926 0.00002 -0.00132 0.01233 0.01102 2.93028 D42 0.81344 0.00005 -0.00094 0.01215 0.01121 0.82465 D43 -1.21190 0.00001 -0.00103 0.01153 0.01051 -1.20139 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.031940 0.001800 NO RMS Displacement 0.007958 0.001200 NO Predicted change in Energy=-1.587806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061814 -2.680567 1.171161 2 1 0 -1.102155 -2.380756 1.102259 3 6 0 0.956713 -1.853812 0.907977 4 6 0 0.206926 -4.101408 1.570858 5 1 0 -0.688197 -4.561619 2.028766 6 1 0 0.413209 -4.689465 0.649776 7 6 0 1.403104 -4.230785 2.533417 8 1 0 1.811061 -5.256151 2.456581 9 1 0 1.035005 -4.128205 3.572922 10 6 0 2.531254 -3.205771 2.308517 11 1 0 2.580834 -2.529823 3.185425 12 1 0 3.504687 -3.728922 2.271003 13 6 0 2.367841 -2.345564 1.042648 14 1 0 2.631254 -2.943194 0.144410 15 1 0 3.084805 -1.503156 1.068357 16 1 0 0.822732 -0.823037 0.602068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084870 0.000000 3 C 1.337978 2.134093 0.000000 4 C 1.500256 2.212221 2.460341 0.000000 5 H 2.160138 2.405398 3.360671 1.105766 0.000000 6 H 2.129123 2.798430 2.898792 1.112096 1.769478 7 C 2.530791 3.427411 2.913987 1.540812 2.176617 8 H 3.434181 4.311486 3.834579 2.165914 2.629009 9 H 3.011167 3.704755 3.504415 2.166725 2.354080 10 C 2.879829 3.916295 2.503694 2.597846 3.504489 11 H 3.326195 4.233936 2.877765 3.272942 4.019032 12 H 3.876677 4.940294 3.444713 3.391780 4.281627 13 C 2.456006 3.470687 1.500413 2.833999 3.901627 14 H 2.894099 3.895146 2.138663 3.041971 4.145944 15 H 3.361261 4.278080 2.162743 3.909682 4.950972 16 H 2.134644 2.526237 1.083526 3.473541 4.277308 6 7 8 9 10 6 H 0.000000 7 C 2.176783 0.000000 8 H 2.353650 1.106213 0.000000 9 H 3.040794 1.107516 1.766562 0.000000 10 C 3.072276 1.540765 2.178224 2.165263 0.000000 11 H 3.973936 2.169201 2.925172 2.257114 1.108302 12 H 3.620532 2.176552 2.288064 2.820239 1.105742 13 C 3.077143 2.589820 3.283402 3.369947 1.539183 14 H 2.867853 2.978859 3.371739 3.963201 2.182271 15 H 4.179139 3.523419 4.199353 4.167182 2.177915 16 H 3.888348 3.959758 4.905967 4.449176 3.392408 11 12 13 14 15 11 H 0.000000 12 H 1.768477 0.000000 13 C 2.161206 2.171394 0.000000 14 H 3.069397 2.429537 1.110577 0.000000 15 H 2.406244 2.564506 1.106504 1.770056 0.000000 16 H 3.560587 4.292131 2.213495 2.824052 2.407688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.460324 1.384037 -0.182070 2 1 0 0.915388 2.304317 -0.532705 3 6 0 -0.862757 1.187105 -0.152715 4 6 0 1.391352 0.309540 0.296900 5 1 0 2.423986 0.493164 -0.053336 6 1 0 1.434603 0.355378 1.407208 7 6 0 0.943021 -1.099853 -0.135203 8 1 0 1.380047 -1.840191 0.560941 9 1 0 1.380194 -1.322619 -1.128101 10 6 0 -0.582629 -1.300108 -0.214217 11 1 0 -0.867861 -1.463811 -1.272601 12 1 0 -0.863028 -2.224473 0.323921 13 6 0 -1.409217 -0.122917 0.333558 14 1 0 -1.390927 -0.134124 1.443928 15 1 0 -2.470529 -0.245782 0.045682 16 1 0 -1.582434 1.931322 -0.472456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6203637 4.5881583 2.5791031 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4533321506 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000018 -0.000018 -0.008727 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.179105870620E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9999 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 0.000269451 0.000176529 0.000027990 2 1 0.000078161 -0.000161673 -0.000117944 3 6 -0.000218500 -0.000455919 0.000257928 4 6 0.000296930 -0.000016896 -0.000507372 5 1 -0.000157188 0.000136754 0.000196872 6 1 -0.000140578 0.000133732 0.000148993 7 6 0.000049172 0.000199179 -0.000097444 8 1 0.000083188 0.000154361 0.000020202 9 1 0.000002720 -0.000009016 -0.000077593 10 6 0.000193635 -0.000131269 0.000220518 11 1 -0.000045797 -0.000238096 -0.000073980 12 1 -0.000029662 0.000168235 -0.000021953 13 6 0.000120176 -0.000050716 -0.000094626 14 1 -0.000200704 -0.000075407 0.000191929 15 1 -0.000244361 -0.000166092 0.000047137 16 1 -0.000056642 0.000336294 -0.000120659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507372 RMS 0.000181201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486679 RMS 0.000123779 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -3.10D-06 DEPred=-1.59D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 5.0454D+00 2.4469D-01 Trust test= 1.95D+00 RLast= 8.16D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00000 0.00307 0.00840 0.01462 0.01711 Eigenvalues --- 0.02592 0.03252 0.03287 0.03682 0.04784 Eigenvalues --- 0.04955 0.05711 0.05891 0.07371 0.08571 Eigenvalues --- 0.08762 0.09040 0.09995 0.10660 0.11978 Eigenvalues --- 0.12946 0.15924 0.17285 0.19268 0.20888 Eigenvalues --- 0.22498 0.27731 0.30413 0.30982 0.34040 Eigenvalues --- 0.36044 0.36273 0.36965 0.37229 0.37253 Eigenvalues --- 0.37346 0.37464 0.38953 0.41415 0.50276 Eigenvalues --- 0.65483 20.95429 Eigenvalue 1 is 1.65D-07 Eigenvector: D32 D29 D33 D30 D26 1 0.24595 0.24586 0.24040 0.24030 0.23724 D34 D31 D27 D28 D17 1 0.23579 0.23569 0.23169 0.22708 -0.19057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.44955010D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.66913 2.31383 -3.31961 0.00000 2.67492 Iteration 1 RMS(Cart)= 0.00277006 RMS(Int)= 0.00016176 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00016167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05011 -0.00011 -0.00080 0.00054 -0.00026 2.04985 R2 2.52841 -0.00049 -0.00089 0.00041 -0.00061 2.52781 R3 2.83507 -0.00028 0.00011 -0.00020 -0.00017 2.83491 R4 2.83537 -0.00002 -0.00016 -0.00017 -0.00039 2.83498 R5 2.04757 0.00036 0.00162 -0.00036 0.00127 2.04883 R6 2.08959 0.00015 0.00107 -0.00053 0.00054 2.09013 R7 2.10156 -0.00022 -0.00225 0.00149 -0.00076 2.10079 R8 2.91171 0.00003 -0.00076 0.00017 -0.00051 2.91120 R9 2.09044 -0.00011 -0.00082 0.00131 0.00048 2.09092 R10 2.09290 -0.00007 0.00019 -0.00128 -0.00109 2.09181 R11 2.91162 -0.00034 -0.00048 0.00026 -0.00009 2.91153 R12 2.09439 -0.00021 -0.00135 0.00171 0.00036 2.09474 R13 2.08955 -0.00010 -0.00024 0.00019 -0.00005 2.08950 R14 2.90863 -0.00010 0.00102 -0.00202 -0.00098 2.90766 R15 2.09869 -0.00016 0.00023 -0.00028 -0.00006 2.09863 R16 2.09099 -0.00028 -0.00139 0.00148 0.00009 2.09108 A1 2.14926 0.00012 0.00245 -0.00182 0.00056 2.14983 A2 2.03804 -0.00007 0.00052 -0.00102 -0.00056 2.03748 A3 2.09584 -0.00005 -0.00295 0.00281 -0.00002 2.09581 A4 2.08952 -0.00009 -0.00051 0.00068 0.00032 2.08984 A5 2.15225 0.00003 0.00042 0.00047 0.00083 2.15307 A6 2.04140 0.00006 0.00011 -0.00118 -0.00114 2.04026 A7 1.93851 -0.00011 -0.00151 -0.00016 -0.00174 1.93677 A8 1.88953 -0.00008 0.00452 -0.00531 -0.00096 1.88856 A9 1.96603 0.00012 -0.00795 0.00910 0.00159 1.96762 A10 1.84737 0.00006 0.00243 -0.00101 0.00148 1.84885 A11 1.91219 -0.00002 -0.00087 -0.00117 -0.00223 1.90996 A12 1.90605 0.00003 0.00418 -0.00220 0.00194 1.90799 A13 1.89731 0.00003 0.00294 -0.00254 0.00014 1.89744 A14 1.89710 -0.00001 -0.00260 0.00237 -0.00044 1.89666 A15 2.00577 0.00007 -0.00082 0.00072 0.00068 2.00644 A16 1.84795 0.00002 0.00053 0.00012 0.00076 1.84871 A17 1.91397 -0.00009 -0.00077 0.00021 -0.00076 1.91321 A18 1.89520 -0.00003 0.00079 -0.00089 -0.00035 1.89485 A19 1.89970 0.00000 -0.00198 0.00199 -0.00018 1.89952 A20 1.91218 0.00018 0.00221 -0.00204 -0.00007 1.91211 A21 1.99776 -0.00031 0.00093 -0.00210 -0.00045 1.99731 A22 1.85044 -0.00007 -0.00123 0.00155 0.00042 1.85087 A23 1.89085 0.00017 0.00326 -0.00255 0.00047 1.89132 A24 1.90708 0.00004 -0.00334 0.00342 -0.00013 1.90695 A25 1.93567 0.00027 0.00893 -0.00765 0.00161 1.93728 A26 1.90376 -0.00008 -0.00520 0.00233 -0.00296 1.90080 A27 1.94117 -0.00014 -0.00170 0.00325 0.00146 1.94262 A28 1.91692 -0.00012 -0.00447 0.00341 -0.00110 1.91582 A29 1.91514 -0.00009 -0.00048 -0.00147 -0.00210 1.91304 A30 1.84917 0.00014 0.00244 0.00062 0.00311 1.85228 D1 3.12974 0.00001 0.01229 -0.00747 0.00492 3.13467 D2 -0.00445 -0.00002 0.00518 -0.00137 0.00383 -0.00062 D3 -0.02263 -0.00006 0.01472 -0.01161 0.00312 -0.01951 D4 3.12636 -0.00010 0.00762 -0.00551 0.00203 3.12839 D5 -0.29608 -0.00010 0.00670 -0.01634 -0.00959 -0.30567 D6 1.72504 -0.00013 0.01146 -0.02076 -0.00933 1.71572 D7 -2.44860 -0.00007 0.01473 -0.02137 -0.00653 -2.45513 D8 2.85562 -0.00003 0.00440 -0.01245 -0.00791 2.84772 D9 -1.40644 -0.00006 0.00916 -0.01687 -0.00764 -1.41408 D10 0.70310 0.00000 0.01243 -0.01749 -0.00485 0.69825 D11 -0.73249 -0.00006 -0.00119 0.00142 0.00007 -0.73241 D12 1.38092 -0.00009 -0.00453 0.00234 -0.00222 1.37870 D13 -2.86895 -0.00005 -0.00568 0.00640 0.00061 -2.86834 D14 2.40217 -0.00003 0.00547 -0.00429 0.00110 2.40327 D15 -1.76760 -0.00005 0.00213 -0.00337 -0.00119 -1.76879 D16 0.26571 -0.00001 0.00098 0.00069 0.00164 0.26735 D17 -2.73221 0.00004 -0.05965 0.06263 0.00291 -2.72930 D18 1.54721 0.00000 -0.06045 0.06257 0.00217 1.54939 D19 -0.58016 0.00000 -0.05895 0.06143 0.00250 -0.57767 D20 1.38387 0.00011 -0.05147 0.05722 0.00570 1.38957 D21 -0.61989 0.00008 -0.05226 0.05717 0.00496 -0.61493 D22 -2.74727 0.00007 -0.05076 0.05603 0.00528 -2.74198 D23 -0.63215 0.00004 -0.05625 0.06031 0.00407 -0.62807 D24 -2.63591 0.00000 -0.05704 0.06026 0.00333 -2.63257 D25 1.51990 0.00000 -0.05554 0.05912 0.00366 1.52356 D26 1.98026 0.00003 0.07767 -0.07693 0.00081 1.98107 D27 -2.28678 0.00005 0.07631 -0.07508 0.00118 -2.28560 D28 -0.13797 0.00002 0.07430 -0.07369 0.00064 -0.13733 D29 -2.15980 0.00006 0.08036 -0.07960 0.00089 -2.15891 D30 -0.14365 0.00007 0.07899 -0.07775 0.00126 -0.14240 D31 2.00516 0.00004 0.07699 -0.07636 0.00071 2.00587 D32 -0.14815 0.00002 0.08101 -0.07983 0.00119 -0.14696 D33 1.86799 0.00003 0.07965 -0.07799 0.00156 1.86955 D34 -2.26638 0.00000 0.07764 -0.07659 0.00101 -2.26537 D35 0.77872 0.00000 -0.04636 0.04412 -0.00217 0.77654 D36 -1.32691 0.00000 -0.04265 0.04389 0.00122 -1.32570 D37 2.93023 -0.00004 -0.04275 0.04203 -0.00069 2.92954 D38 -1.34437 0.00009 -0.04685 0.04485 -0.00200 -1.34637 D39 2.83318 0.00009 -0.04314 0.04462 0.00140 2.83458 D40 0.80715 0.00004 -0.04324 0.04276 -0.00051 0.80663 D41 2.93028 0.00005 -0.04538 0.04258 -0.00269 2.92759 D42 0.82465 0.00005 -0.04167 0.04236 0.00070 0.82535 D43 -1.20139 0.00001 -0.04177 0.04049 -0.00120 -1.20260 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.014462 0.001800 NO RMS Displacement 0.002770 0.001200 NO Predicted change in Energy=-2.115162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061915 -2.681188 1.168886 2 1 0 -1.102416 -2.383729 1.094606 3 6 0 0.956323 -1.853839 0.908091 4 6 0 0.207088 -4.101069 1.571477 5 1 0 -0.687801 -4.557598 2.034191 6 1 0 0.409127 -4.690770 0.650992 7 6 0 1.403845 -4.230827 2.532835 8 1 0 1.812394 -5.256142 2.454781 9 1 0 1.036340 -4.128642 3.571974 10 6 0 2.532131 -3.205912 2.308496 11 1 0 2.582619 -2.531318 3.186634 12 1 0 3.505240 -3.729456 2.268918 13 6 0 2.367473 -2.344480 1.044252 14 1 0 2.628863 -2.942402 0.145653 15 1 0 3.084897 -1.502482 1.072560 16 1 0 0.823050 -0.822381 0.601801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084732 0.000000 3 C 1.337657 2.134005 0.000000 4 C 1.500168 2.211665 2.459974 0.000000 5 H 2.159028 2.404253 3.358803 1.106051 0.000000 6 H 2.128031 2.793563 2.900638 1.111692 1.770374 7 C 2.531835 3.429522 2.913784 1.540543 2.174950 8 H 3.434668 4.312418 3.834158 2.165970 2.629797 9 H 3.012660 3.708956 3.503912 2.165735 2.349774 10 C 2.881514 3.919113 2.504478 2.598140 3.502893 11 H 3.329763 4.240029 2.880204 3.273530 4.016165 12 H 3.877310 4.941709 3.444818 3.391509 4.280480 13 C 2.455775 3.470476 1.500204 2.833872 3.900329 14 H 2.890593 3.890383 2.136276 3.039816 4.144357 15 H 3.361704 4.279098 2.163638 3.909393 4.948911 16 H 2.135395 2.527466 1.084196 3.474115 4.276244 6 7 8 9 10 6 H 0.000000 7 C 2.177692 0.000000 8 H 2.354242 1.106469 0.000000 9 H 3.039986 1.106938 1.766814 0.000000 10 C 3.075592 1.540717 2.177811 2.164532 0.000000 11 H 3.977031 2.169169 2.924640 2.256304 1.108491 12 H 3.623220 2.176439 2.287147 2.820066 1.105715 13 C 3.081371 2.588969 3.282602 3.368164 1.538665 14 H 2.870433 2.976466 3.369286 3.960173 2.180983 15 H 4.183616 3.521676 4.197590 4.164177 2.175951 16 H 3.890782 3.960268 4.906177 4.449583 3.393374 11 12 13 14 15 11 H 0.000000 12 H 1.768889 0.000000 13 C 2.161249 2.170825 0.000000 14 H 3.068989 2.428116 1.110548 0.000000 15 H 2.404183 2.562689 1.106553 1.772144 0.000000 16 H 3.563413 4.292378 2.213095 2.821972 2.408341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.478133 1.378844 -0.180843 2 1 0 0.945251 2.294764 -0.526581 3 6 0 -0.846991 1.198313 -0.152894 4 6 0 1.395365 0.291381 0.295195 5 1 0 2.428527 0.460617 -0.061576 6 1 0 1.444055 0.339012 1.404799 7 6 0 0.928143 -1.112250 -0.134687 8 1 0 1.355267 -1.857644 0.562614 9 1 0 1.361549 -1.341499 -1.127116 10 6 0 -0.599902 -1.293220 -0.213016 11 1 0 -0.887256 -1.455605 -1.271227 12 1 0 -0.891913 -2.212546 0.327518 13 6 0 -1.410462 -0.104569 0.332505 14 1 0 -1.390139 -0.114068 1.442826 15 1 0 -2.472828 -0.215686 0.043557 16 1 0 -1.558234 1.951671 -0.472374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6194117 4.5906961 2.5782812 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4578299478 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000151 -0.000199 0.006497 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.179466332062E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9999 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 0.000179448 0.000102464 0.000047801 2 1 0.000010156 -0.000067603 -0.000028232 3 6 -0.000037644 0.000257817 0.000186086 4 6 -0.000091424 -0.000026712 -0.000322030 5 1 -0.000168314 0.000033337 0.000027653 6 1 -0.000042728 -0.000051004 0.000116321 7 6 0.000335935 0.000085759 -0.000323689 8 1 -0.000008028 0.000224688 0.000052088 9 1 -0.000069690 -0.000043226 0.000215382 10 6 0.000063735 -0.000221595 0.000483664 11 1 -0.000022995 -0.000289020 -0.000147617 12 1 0.000005829 0.000171429 0.000023914 13 6 0.000229168 -0.000066749 -0.000137311 14 1 0.000073913 0.000006639 0.000075555 15 1 -0.000339429 -0.000135050 -0.000200273 16 1 -0.000117931 0.000018825 -0.000069310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483664 RMS 0.000167573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327951 RMS 0.000101135 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.60D-06 DEPred=-2.12D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D+00 7.7338D-02 Trust test= 1.70D+00 RLast= 2.58D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00000 0.00331 0.00914 0.01445 0.01729 Eigenvalues --- 0.02700 0.03297 0.03462 0.03773 0.04787 Eigenvalues --- 0.04998 0.05734 0.05917 0.07379 0.08571 Eigenvalues --- 0.08785 0.09072 0.10054 0.10616 0.12036 Eigenvalues --- 0.12899 0.15919 0.17064 0.19288 0.20939 Eigenvalues --- 0.22660 0.27977 0.30593 0.32399 0.34218 Eigenvalues --- 0.36254 0.36322 0.36947 0.37200 0.37263 Eigenvalues --- 0.37381 0.37507 0.39317 0.41922 0.49683 Eigenvalues --- 0.66462 6.37949 Eigenvalue 1 is 1.85D-06 Eigenvector: D29 D32 D30 D33 D26 1 -0.24677 -0.24654 -0.24087 -0.24065 -0.23804 D31 D34 D27 D28 D17 1 -0.23640 -0.23618 -0.23214 -0.22768 0.19286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.38576551D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61541 -0.29683 0.00000 0.68143 0.00000 Iteration 1 RMS(Cart)= 0.02178307 RMS(Int)= 0.00026931 Iteration 2 RMS(Cart)= 0.00033385 RMS(Int)= 0.00004063 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04985 -0.00003 -0.00014 0.00054 0.00040 2.05025 R2 2.52781 -0.00012 0.00002 0.00031 0.00036 2.52817 R3 2.83491 -0.00005 0.00006 -0.00032 -0.00024 2.83466 R4 2.83498 0.00014 0.00020 -0.00029 -0.00008 2.83490 R5 2.04883 0.00005 -0.00003 -0.00041 -0.00043 2.04840 R6 2.09013 0.00013 0.00015 -0.00064 -0.00049 2.08964 R7 2.10079 -0.00008 -0.00046 0.00162 0.00116 2.10196 R8 2.91120 0.00021 0.00000 0.00011 0.00009 2.91130 R9 2.09092 -0.00021 -0.00056 0.00137 0.00081 2.09174 R10 2.09181 0.00022 0.00068 -0.00148 -0.00080 2.09101 R11 2.91153 -0.00019 -0.00010 0.00017 0.00004 2.91157 R12 2.09474 -0.00029 -0.00072 0.00187 0.00115 2.09590 R13 2.08950 -0.00008 -0.00006 0.00017 0.00012 2.08961 R14 2.90766 0.00027 0.00073 -0.00181 -0.00108 2.90658 R15 2.09863 -0.00005 0.00013 -0.00029 -0.00016 2.09847 R16 2.09108 -0.00033 -0.00057 0.00157 0.00100 2.09208 A1 2.14983 0.00002 0.00058 -0.00186 -0.00127 2.14856 A2 2.03748 -0.00009 0.00040 -0.00099 -0.00058 2.03691 A3 2.09581 0.00007 -0.00096 0.00280 0.00182 2.09763 A4 2.08984 -0.00008 -0.00015 0.00047 0.00028 2.09011 A5 2.15307 -0.00008 -0.00041 0.00076 0.00037 2.15344 A6 2.04026 0.00015 0.00057 -0.00126 -0.00067 2.03959 A7 1.93677 -0.00005 0.00026 -0.00008 0.00020 1.93696 A8 1.88856 0.00006 0.00216 -0.00589 -0.00369 1.88488 A9 1.96762 -0.00006 -0.00368 0.00984 0.00605 1.97367 A10 1.84885 -0.00003 0.00015 -0.00092 -0.00078 1.84807 A11 1.90996 0.00009 0.00077 -0.00121 -0.00039 1.90957 A12 1.90799 -0.00002 0.00060 -0.00253 -0.00192 1.90607 A13 1.89744 0.00000 0.00098 -0.00269 -0.00165 1.89579 A14 1.89666 -0.00003 -0.00087 0.00256 0.00175 1.89841 A15 2.00644 0.00013 -0.00034 0.00051 -0.00002 2.00642 A16 1.84871 0.00000 -0.00020 0.00035 0.00012 1.84883 A17 1.91321 -0.00006 0.00005 0.00022 0.00032 1.91353 A18 1.89485 -0.00005 0.00037 -0.00091 -0.00048 1.89437 A19 1.89952 -0.00006 -0.00064 0.00201 0.00141 1.90093 A20 1.91211 0.00016 0.00080 -0.00216 -0.00130 1.91081 A21 1.99731 -0.00016 0.00088 -0.00252 -0.00182 1.99549 A22 1.85087 -0.00006 -0.00066 0.00175 0.00106 1.85193 A23 1.89132 0.00014 0.00087 -0.00256 -0.00163 1.88969 A24 1.90695 -0.00002 -0.00136 0.00379 0.00248 1.90943 A25 1.93728 0.00007 0.00277 -0.00825 -0.00556 1.93172 A26 1.90080 0.00009 -0.00038 0.00239 0.00203 1.90283 A27 1.94262 -0.00022 -0.00141 0.00360 0.00222 1.94484 A28 1.91582 -0.00007 -0.00113 0.00345 0.00233 1.91815 A29 1.91304 0.00017 0.00075 -0.00149 -0.00070 1.91234 A30 1.85228 -0.00003 -0.00080 0.00082 0.00000 1.85228 D1 3.13467 0.00002 0.00234 -0.00806 -0.00575 3.12891 D2 -0.00062 -0.00004 -0.00044 -0.00100 -0.00145 -0.00207 D3 -0.01951 -0.00004 0.00421 -0.01220 -0.00799 -0.02750 D4 3.12839 -0.00011 0.00144 -0.00514 -0.00368 3.12470 D5 -0.30567 -0.00001 0.00678 -0.01654 -0.00978 -0.31545 D6 1.71572 -0.00003 0.00837 -0.02114 -0.01276 1.70296 D7 -2.45513 -0.00006 0.00826 -0.02210 -0.01387 -2.46900 D8 2.84772 0.00005 0.00502 -0.01266 -0.00767 2.84004 D9 -1.41408 0.00003 0.00662 -0.01725 -0.01065 -1.42473 D10 0.69825 0.00000 0.00650 -0.01822 -0.01177 0.68649 D11 -0.73241 -0.00004 -0.00002 0.00065 0.00067 -0.73175 D12 1.37870 -0.00003 0.00007 0.00131 0.00138 1.38009 D13 -2.86834 -0.00015 -0.00195 0.00585 0.00392 -2.86441 D14 2.40327 0.00002 0.00257 -0.00595 -0.00336 2.39991 D15 -1.76879 0.00003 0.00267 -0.00530 -0.00264 -1.77144 D16 0.26735 -0.00009 0.00064 -0.00075 -0.00010 0.26725 D17 -2.72930 0.00001 -0.02384 0.06680 0.04298 -2.68631 D18 1.54939 0.00003 -0.02366 0.06646 0.04279 1.59218 D19 -0.57767 0.00002 -0.02325 0.06535 0.04210 -0.53556 D20 1.38957 0.00005 -0.02214 0.06083 0.03871 1.42828 D21 -0.61493 0.00006 -0.02196 0.06049 0.03852 -0.57642 D22 -2.74198 0.00006 -0.02155 0.05938 0.03783 -2.70416 D23 -0.62807 0.00004 -0.02309 0.06402 0.04093 -0.58715 D24 -2.63257 0.00005 -0.02291 0.06368 0.04074 -2.59184 D25 1.52356 0.00005 -0.02250 0.06257 0.04005 1.56360 D26 1.98107 0.00002 0.02939 -0.08258 -0.05321 1.92786 D27 -2.28560 0.00000 0.02869 -0.08056 -0.05186 -2.33746 D28 -0.13733 -0.00001 0.02815 -0.07906 -0.05092 -0.18825 D29 -2.15891 0.00007 0.03048 -0.08560 -0.05515 -2.21406 D30 -0.14240 0.00005 0.02977 -0.08357 -0.05381 -0.19620 D31 2.00587 0.00004 0.02923 -0.08208 -0.05286 1.95301 D32 -0.14696 0.00001 0.03047 -0.08557 -0.05510 -0.20206 D33 1.86955 -0.00001 0.02977 -0.08355 -0.05375 1.81580 D34 -2.26537 -0.00003 0.02923 -0.08205 -0.05281 -2.31818 D35 0.77654 0.00003 -0.01723 0.04807 0.03082 0.80736 D36 -1.32570 -0.00007 -0.01779 0.04811 0.03033 -1.29537 D37 2.92954 -0.00009 -0.01661 0.04600 0.02939 2.95893 D38 -1.34637 0.00011 -0.01763 0.04906 0.03142 -1.31495 D39 2.83458 0.00000 -0.01820 0.04910 0.03093 2.86551 D40 0.80663 -0.00001 -0.01701 0.04699 0.02999 0.83662 D41 2.92759 0.00012 -0.01661 0.04637 0.02973 2.95732 D42 0.82535 0.00001 -0.01717 0.04641 0.02924 0.85459 D43 -1.20260 0.00000 -0.01598 0.04430 0.02830 -1.17430 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.087946 0.001800 NO RMS Displacement 0.021781 0.001200 NO Predicted change in Energy=-7.695748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059826 -2.676856 1.171226 2 1 0 -1.099096 -2.373934 1.098675 3 6 0 0.961174 -1.855723 0.900780 4 6 0 0.201687 -4.096323 1.579684 5 1 0 -0.691126 -4.542121 2.056051 6 1 0 0.383891 -4.691219 0.657659 7 6 0 1.411087 -4.240332 2.523103 8 1 0 1.829668 -5.258578 2.408242 9 1 0 1.056544 -4.173935 3.569177 10 6 0 2.525026 -3.196209 2.316180 11 1 0 2.542746 -2.511663 3.188643 12 1 0 3.507780 -3.702946 2.303808 13 6 0 2.370857 -2.349118 1.041660 14 1 0 2.632461 -2.956900 0.149870 15 1 0 3.092723 -1.510060 1.064511 16 1 0 0.831661 -0.826318 0.586876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084946 0.000000 3 C 1.337849 2.133640 0.000000 4 C 1.500039 2.211341 2.461305 0.000000 5 H 2.158858 2.405003 3.358792 1.105792 0.000000 6 H 2.125628 2.786315 2.903860 1.112308 1.770139 7 C 2.536852 3.437071 2.919027 1.540593 2.174515 8 H 3.430115 4.314371 3.821799 2.165102 2.644192 9 H 3.039358 3.740343 3.536035 2.166768 2.340825 10 C 2.874388 3.910589 2.499178 2.598179 3.496109 11 H 3.297065 4.201184 2.857611 3.252761 3.982895 12 H 3.881161 4.943877 3.444695 3.407250 4.289103 13 C 2.456097 3.470509 1.500164 2.836810 3.900511 14 H 2.893095 3.894174 2.137675 3.041598 4.146405 15 H 3.363237 4.280046 2.165593 3.913087 4.949147 16 H 2.135581 2.526831 1.083967 3.474978 4.276044 6 7 8 9 10 6 H 0.000000 7 C 2.176767 0.000000 8 H 2.340237 1.106901 0.000000 9 H 3.032652 1.106517 1.766902 0.000000 10 C 3.093575 1.540736 2.178386 2.163883 0.000000 11 H 3.977059 2.170689 2.943306 2.262024 1.109102 12 H 3.666766 2.175545 2.290624 2.798490 1.105777 13 C 3.095307 2.586991 3.259661 3.383152 1.538094 14 H 2.884749 2.961619 3.323017 3.956810 2.182134 15 H 4.197984 3.522751 4.177596 4.185165 2.175328 16 H 3.891397 3.967393 4.894725 4.489012 3.387383 11 12 13 14 15 11 H 0.000000 12 H 1.770135 0.000000 13 C 2.159977 2.172202 0.000000 14 H 3.072527 2.441765 1.110461 0.000000 15 H 2.411974 2.552818 1.107083 1.772499 0.000000 16 H 3.540818 4.287710 2.212436 2.823692 2.409988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.413572 1.398116 -0.184134 2 1 0 0.835728 2.334551 -0.533391 3 6 0 -0.902193 1.159133 -0.145525 4 6 0 1.383705 0.354992 0.285813 5 1 0 2.403333 0.566276 -0.086334 6 1 0 1.445228 0.417599 1.394652 7 6 0 0.976789 -1.074576 -0.119380 8 1 0 1.414352 -1.785921 0.607088 9 1 0 1.440257 -1.313592 -1.095315 10 6 0 -0.541663 -1.312568 -0.226765 11 1 0 -0.808548 -1.455998 -1.293680 12 1 0 -0.803979 -2.257170 0.284762 13 6 0 -1.403638 -0.170022 0.336545 14 1 0 -1.375020 -0.186791 1.446511 15 1 0 -2.461990 -0.329864 0.053750 16 1 0 -1.648803 1.880459 -0.457368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6256190 4.5853411 2.5778312 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4567023758 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.000120 0.000018 -0.022303 Ang= -2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.180260144512E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9999 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 0.000398222 0.000348595 0.000080500 2 1 0.000048244 -0.000147119 -0.000073411 3 6 -0.000116042 0.000250428 0.000271777 4 6 -0.000120883 -0.000168141 -0.000687594 5 1 -0.000312547 0.000081424 0.000102603 6 1 -0.000111125 -0.000051736 0.000249603 7 6 0.000571859 0.000201927 -0.000533648 8 1 0.000012561 0.000411962 0.000113671 9 1 -0.000121141 -0.000069447 0.000340417 10 6 0.000170187 -0.000422149 0.000864294 11 1 -0.000026708 -0.000555402 -0.000255120 12 1 -0.000009391 0.000299395 0.000021759 13 6 0.000435139 -0.000057967 -0.000212747 14 1 0.000049755 0.000002156 0.000158378 15 1 -0.000650282 -0.000237851 -0.000317162 16 1 -0.000217849 0.000113925 -0.000123320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864294 RMS 0.000305656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610826 RMS 0.000187824 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.94D-06 DEPred=-7.70D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D+00 6.6761D-01 Trust test= 1.03D+00 RLast= 2.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- -0.44999 0.00000 0.00307 0.01011 0.01459 Eigenvalues --- 0.01824 0.02988 0.03424 0.03533 0.04725 Eigenvalues --- 0.04837 0.05372 0.05854 0.06445 0.07626 Eigenvalues --- 0.08600 0.09054 0.09752 0.10181 0.10698 Eigenvalues --- 0.12100 0.14125 0.16122 0.16810 0.20408 Eigenvalues --- 0.21301 0.26096 0.28582 0.30441 0.33212 Eigenvalues --- 0.35137 0.36168 0.36950 0.37122 0.37267 Eigenvalues --- 0.37340 0.37442 0.38478 0.40459 0.48401 Eigenvalues --- 0.63638 3.69837 Eigenvalue 2 is 8.52D-07 Eigenvector: D29 D32 D30 D33 D26 1 0.24809 0.24707 0.24155 0.24053 0.23924 D31 D34 D27 D28 D17 1 0.23751 0.23649 0.23270 0.22865 -0.19296 Use linear search instead of GDIIS. RFO step: Lambda=-4.49985769D-01 EMin=-4.49985739D-01 I= 1 Eig= -4.50D-01 Dot1= 7.31D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.31D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.91D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09524705 RMS(Int)= 0.00542501 Iteration 2 RMS(Cart)= 0.00786591 RMS(Int)= 0.00152267 Iteration 3 RMS(Cart)= 0.00001905 RMS(Int)= 0.00152260 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00152260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 -0.00008 0.00000 -0.03766 -0.03766 2.01259 R2 2.52817 -0.00036 0.00000 -0.14510 -0.14485 2.38332 R3 2.83466 -0.00003 0.00000 -0.16075 -0.16234 2.67232 R4 2.83490 0.00021 0.00000 -0.21205 -0.21024 2.62466 R5 2.04840 0.00017 0.00000 0.02869 0.02869 2.07709 R6 2.08964 0.00026 0.00000 -0.01607 -0.01607 2.07357 R7 2.10196 -0.00020 0.00000 -0.14338 -0.14338 1.95858 R8 2.91130 0.00040 0.00000 -0.06061 -0.06221 2.84909 R9 2.09174 -0.00039 0.00000 -0.02259 -0.02259 2.06915 R10 2.09101 0.00036 0.00000 -0.00499 -0.00499 2.08602 R11 2.91157 -0.00038 0.00000 0.04417 0.04404 2.95561 R12 2.09590 -0.00054 0.00000 -0.05553 -0.05553 2.04037 R13 2.08961 -0.00015 0.00000 -0.02113 -0.02113 2.06848 R14 2.90658 0.00047 0.00000 -0.22651 -0.22508 2.68150 R15 2.09847 -0.00012 0.00000 -0.01770 -0.01770 2.08077 R16 2.09208 -0.00061 0.00000 -0.08742 -0.08742 2.00467 A1 2.14856 0.00004 0.00000 0.07745 0.07703 2.22559 A2 2.03691 -0.00017 0.00000 -0.03971 -0.03993 1.99697 A3 2.09763 0.00013 0.00000 -0.03852 -0.03957 2.05806 A4 2.09011 -0.00013 0.00000 0.01158 0.01378 2.10389 A5 2.15344 -0.00013 0.00000 -0.02227 -0.02342 2.13002 A6 2.03959 0.00027 0.00000 0.01057 0.00944 2.04903 A7 1.93696 -0.00008 0.00000 -0.04746 -0.04711 1.88986 A8 1.88488 0.00009 0.00000 -0.02604 -0.02558 1.85930 A9 1.97367 -0.00010 0.00000 0.01723 0.01340 1.98707 A10 1.84807 -0.00004 0.00000 0.03567 0.03491 1.88299 A11 1.90957 0.00015 0.00000 -0.02831 -0.02712 1.88246 A12 1.90607 -0.00002 0.00000 0.05236 0.05272 1.95879 A13 1.89579 0.00001 0.00000 -0.01466 -0.01413 1.88166 A14 1.89841 -0.00004 0.00000 -0.02127 -0.01995 1.87846 A15 2.00642 0.00023 0.00000 -0.00731 -0.01025 1.99616 A16 1.84883 0.00001 0.00000 0.01127 0.01044 1.85927 A17 1.91353 -0.00012 0.00000 0.00190 0.00236 1.91589 A18 1.89437 -0.00010 0.00000 0.03151 0.03245 1.92682 A19 1.90093 -0.00011 0.00000 0.06531 0.06212 1.96306 A20 1.91081 0.00030 0.00000 0.07063 0.06827 1.97908 A21 1.99549 -0.00033 0.00000 -0.10939 -0.10846 1.88703 A22 1.85193 -0.00012 0.00000 -0.00888 -0.01193 1.84000 A23 1.88969 0.00027 0.00000 -0.02559 -0.02428 1.86541 A24 1.90943 0.00000 0.00000 0.01390 0.01677 1.92620 A25 1.93172 0.00018 0.00000 0.13502 0.13905 2.07077 A26 1.90283 0.00011 0.00000 -0.10253 -0.09847 1.80437 A27 1.94484 -0.00042 0.00000 -0.00114 -0.00181 1.94304 A28 1.91815 -0.00014 0.00000 -0.07896 -0.07690 1.84125 A29 1.91234 0.00028 0.00000 -0.06499 -0.06715 1.84519 A30 1.85228 -0.00001 0.00000 0.10806 0.10673 1.95901 D1 3.12891 0.00003 0.00000 -0.04074 -0.04002 3.08889 D2 -0.00207 -0.00006 0.00000 -0.02726 -0.02604 -0.02810 D3 -0.02750 -0.00009 0.00000 -0.10559 -0.10672 -0.13422 D4 3.12470 -0.00019 0.00000 -0.09212 -0.09273 3.03197 D5 -0.31545 -0.00005 0.00000 -0.05856 -0.05798 -0.37343 D6 1.70296 -0.00008 0.00000 -0.05669 -0.05505 1.64791 D7 -2.46900 -0.00011 0.00000 0.00213 0.00217 -2.46683 D8 2.84004 0.00007 0.00000 0.00127 -0.00089 2.83915 D9 -1.42473 0.00004 0.00000 0.00315 0.00204 -1.42269 D10 0.68649 0.00001 0.00000 0.06196 0.05926 0.74575 D11 -0.73175 -0.00006 0.00000 0.02194 0.02497 -0.70677 D12 1.38009 -0.00006 0.00000 -0.05745 -0.05724 1.32285 D13 -2.86441 -0.00025 0.00000 0.01110 0.01076 -2.85366 D14 2.39991 0.00002 0.00000 0.00913 0.01142 2.41133 D15 -1.77144 0.00003 0.00000 -0.07026 -0.07079 -1.84223 D16 0.26725 -0.00017 0.00000 -0.00171 -0.00280 0.26445 D17 -2.68631 0.00004 0.00000 -0.01643 -0.01627 -2.70258 D18 1.59218 0.00005 0.00000 -0.01072 -0.01100 1.58118 D19 -0.53556 0.00005 0.00000 -0.03052 -0.03098 -0.56654 D20 1.42828 0.00011 0.00000 0.05439 0.05475 1.48303 D21 -0.57642 0.00012 0.00000 0.06011 0.06002 -0.51639 D22 -2.70416 0.00012 0.00000 0.04031 0.04004 -2.66412 D23 -0.58715 0.00008 0.00000 -0.00172 -0.00158 -0.58873 D24 -2.59184 0.00009 0.00000 0.00400 0.00369 -2.58815 D25 1.56360 0.00009 0.00000 -0.01580 -0.01629 1.54731 D26 1.92786 0.00006 0.00000 -0.01430 -0.01545 1.91241 D27 -2.33746 0.00002 0.00000 0.05026 0.05253 -2.28493 D28 -0.18825 0.00001 0.00000 0.04442 0.04510 -0.14315 D29 -2.21406 0.00014 0.00000 -0.03744 -0.03942 -2.25348 D30 -0.19620 0.00010 0.00000 0.02712 0.02856 -0.16765 D31 1.95301 0.00010 0.00000 0.02128 0.02113 1.97414 D32 -0.20206 0.00003 0.00000 -0.00556 -0.00688 -0.20894 D33 1.81580 -0.00001 0.00000 0.05900 0.06110 1.87689 D34 -2.31818 -0.00002 0.00000 0.05316 0.05367 -2.26451 D35 0.80736 0.00003 0.00000 -0.03382 -0.03142 0.77594 D36 -1.29537 -0.00012 0.00000 0.05873 0.06140 -1.23397 D37 2.95893 -0.00018 0.00000 0.01110 0.01184 2.97077 D38 -1.31495 0.00020 0.00000 -0.02602 -0.02632 -1.34127 D39 2.86551 0.00005 0.00000 0.06652 0.06650 2.93201 D40 0.83662 -0.00002 0.00000 0.01890 0.01693 0.85356 D41 2.95732 0.00019 0.00000 -0.00893 -0.00767 2.94965 D42 0.85459 0.00004 0.00000 0.08362 0.08515 0.93974 D43 -1.17430 -0.00002 0.00000 0.03599 0.03559 -1.13871 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.335461 0.001800 NO RMS Displacement 0.097616 0.001200 NO Predicted change in Energy=-7.915260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000311 -2.690357 1.188458 2 1 0 -1.033679 -2.444409 1.111473 3 6 0 0.986929 -1.948700 0.931700 4 6 0 0.255803 -4.037225 1.535039 5 1 0 -0.640943 -4.444685 2.018634 6 1 0 0.397807 -4.548874 0.644954 7 6 0 1.413463 -4.212768 2.484822 8 1 0 1.814011 -5.221730 2.341775 9 1 0 1.011291 -4.177280 3.512218 10 6 0 2.556841 -3.159936 2.310301 11 1 0 2.605408 -2.463045 3.133572 12 1 0 3.553889 -3.607377 2.248424 13 6 0 2.283125 -2.400565 1.143271 14 1 0 2.454943 -3.086300 0.299080 15 1 0 2.974990 -1.596488 1.154698 16 1 0 0.863692 -0.922499 0.557726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065019 0.000000 3 C 1.261199 2.088277 0.000000 4 C 1.414132 2.092663 2.293578 0.000000 5 H 2.043837 2.231208 3.171961 1.097288 0.000000 6 H 1.976861 2.587579 2.681454 1.036437 1.725356 7 C 2.448888 3.316879 2.778511 1.507673 2.119363 8 H 3.321108 4.163712 3.658566 2.117046 2.595192 9 H 2.938391 3.598378 3.409727 2.121229 2.243251 10 C 2.831618 3.852402 2.415007 2.581752 3.458536 11 H 3.259588 4.163194 2.780695 3.248691 3.963430 12 H 3.820575 4.867333 3.327801 3.401626 4.283749 13 C 2.302195 3.317246 1.388909 2.634800 3.673535 14 H 2.641218 3.639023 1.961990 2.695935 3.792965 15 H 3.170190 4.097592 2.031297 3.673668 4.683330 16 H 2.066313 2.494567 1.099151 3.320571 4.099265 6 7 8 9 10 6 H 0.000000 7 C 2.128295 0.000000 8 H 2.310319 1.094946 0.000000 9 H 2.955613 1.103877 1.762150 0.000000 10 C 3.060059 1.564042 2.191753 2.206426 0.000000 11 H 3.926500 2.214303 2.977179 2.371325 1.079718 12 H 3.663112 2.236919 2.375295 2.895992 1.094595 13 C 2.901375 2.416640 3.100879 3.222761 1.418987 14 H 2.547658 2.670408 3.023815 3.687631 2.015146 15 H 3.951999 3.324532 3.987405 4.009302 1.988627 16 H 3.657220 3.852508 4.750718 4.398228 3.308232 11 12 13 14 15 11 H 0.000000 12 H 1.729913 0.000000 13 C 2.017193 2.071859 0.000000 14 H 2.906102 2.297639 1.101095 0.000000 15 H 2.191678 2.361151 1.060824 1.795013 0.000000 16 H 3.470135 4.159831 2.131275 2.698335 2.295259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330024 0.448236 -0.202423 2 1 0 2.329914 0.591816 -0.539871 3 6 0 0.419731 1.315864 -0.106445 4 6 0 1.053227 -0.856585 0.267251 5 1 0 1.796546 -1.541199 -0.160327 6 1 0 1.192746 -0.836171 1.294051 7 6 0 -0.314837 -1.363780 -0.112528 8 1 0 -0.608871 -2.118183 0.624579 9 1 0 -0.220272 -1.888989 -1.078839 10 6 0 -1.413191 -0.253783 -0.200566 11 1 0 -1.725639 -0.061913 -1.216121 12 1 0 -2.329300 -0.504777 0.343387 13 6 0 -0.859791 0.954969 0.295609 14 1 0 -0.753206 0.805844 1.381340 15 1 0 -1.565549 1.711594 0.061572 16 1 0 0.592650 2.372450 -0.355160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1958173 4.8708345 2.8042703 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 150.4645548606 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885665 0.000119 -0.010296 0.464211 Ang= 55.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.577630135891E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0027 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 -0.112148259 -0.006130139 0.004544096 2 1 -0.016110328 0.010753171 -0.003480417 3 6 -0.004094345 0.132179274 -0.035980252 4 6 -0.015697230 -0.051871005 0.040210300 5 1 -0.009506788 -0.012421054 0.004217317 6 1 0.007032014 -0.031246421 -0.034908477 7 6 0.026488574 -0.006899338 0.023589141 8 1 0.005557307 -0.005402756 0.002066174 9 1 0.004021049 0.001419231 0.003747275 10 6 -0.005562603 -0.058621849 0.071694832 11 1 -0.000803326 0.002657053 0.024023371 12 1 0.005031629 -0.010311044 0.004352746 13 6 0.073423892 0.010788138 -0.066990215 14 1 0.016529556 -0.005552339 -0.023556323 15 1 0.025684277 0.026969618 -0.013165633 16 1 0.000154581 0.003689460 -0.000363934 ------------------------------------------------------------------- Cartesian Forces: Max 0.132179274 RMS 0.035951264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142011314 RMS 0.028803750 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 ITU= 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99929. Iteration 1 RMS(Cart)= 0.09532639 RMS(Int)= 0.00329129 Iteration 2 RMS(Cart)= 0.00368453 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01259 0.01837 0.03763 0.00000 0.03763 2.05022 R2 2.38332 0.14201 0.14475 0.00000 0.14475 2.52807 R3 2.67232 0.10454 0.16223 0.00000 0.16223 2.83455 R4 2.62466 0.11485 0.21009 0.00000 0.21009 2.83475 R5 2.07709 0.00355 -0.02867 0.00000 -0.02867 2.04842 R6 2.07357 0.01424 0.01606 0.00000 0.01606 2.08963 R7 1.95858 0.04637 0.14327 0.00000 0.14327 2.10186 R8 2.84909 0.04814 0.06217 0.00000 0.06217 2.91126 R9 2.06915 0.00674 0.02258 0.00000 0.02258 2.09172 R10 2.08602 0.00207 0.00499 0.00000 0.00499 2.09101 R11 2.95561 0.01236 -0.04401 0.00000 -0.04401 2.91160 R12 2.04037 0.02000 0.05549 0.00000 0.05549 2.09586 R13 2.06848 0.00855 0.02112 0.00000 0.02112 2.08960 R14 2.68150 0.12606 0.22492 0.00000 0.22492 2.90641 R15 2.08077 0.02410 0.01769 0.00000 0.01769 2.09845 R16 2.00467 0.03705 0.08735 0.00000 0.08735 2.09202 A1 2.22559 -0.00664 -0.07698 0.00000 -0.07698 2.14861 A2 1.99697 0.00844 0.03990 0.00000 0.03990 2.03688 A3 2.05806 -0.00123 0.03954 0.00000 0.03954 2.09761 A4 2.10389 -0.01818 -0.01377 0.00000 -0.01377 2.09012 A5 2.13002 0.00942 0.02340 0.00000 0.02340 2.15342 A6 2.04903 0.00874 -0.00943 0.00000 -0.00943 2.03960 A7 1.88986 0.00179 0.04707 0.00000 0.04707 1.93693 A8 1.85930 0.00894 0.02556 0.00000 0.02556 1.88486 A9 1.98707 -0.00256 -0.01339 0.00000 -0.01339 1.97368 A10 1.88299 -0.00284 -0.03489 0.00000 -0.03489 1.84810 A11 1.88246 -0.00029 0.02710 0.00000 0.02710 1.90955 A12 1.95879 -0.00493 -0.05268 0.00000 -0.05268 1.90611 A13 1.88166 -0.00306 0.01412 0.00000 0.01412 1.89578 A14 1.87846 -0.00628 0.01994 0.00000 0.01993 1.89839 A15 1.99616 0.02448 0.01025 0.00000 0.01025 2.00641 A16 1.85927 0.00322 -0.01044 0.00000 -0.01043 1.84884 A17 1.91589 -0.01125 -0.00236 0.00000 -0.00236 1.91353 A18 1.92682 -0.00816 -0.03243 0.00000 -0.03243 1.89439 A19 1.96306 -0.01227 -0.06208 0.00000 -0.06208 1.90098 A20 1.97908 -0.01408 -0.06822 0.00000 -0.06822 1.91086 A21 1.88703 0.02667 0.10838 0.00000 0.10838 1.99541 A22 1.84000 0.00441 0.01192 0.00000 0.01192 1.85192 A23 1.86541 0.00212 0.02426 0.00000 0.02426 1.88967 A24 1.92620 -0.00709 -0.01676 0.00000 -0.01676 1.90944 A25 2.07077 -0.03153 -0.13895 0.00000 -0.13895 1.93182 A26 1.80437 0.01295 0.09840 0.00000 0.09839 1.90276 A27 1.94304 0.00339 0.00181 0.00000 0.00181 1.94484 A28 1.84125 0.00391 0.07685 0.00000 0.07684 1.91810 A29 1.84519 0.02197 0.06710 0.00000 0.06711 1.91230 A30 1.95901 -0.01258 -0.10665 0.00000 -0.10665 1.85236 D1 3.08889 0.00372 0.03999 0.00000 0.03999 3.12889 D2 -0.02810 0.00498 0.02602 0.00000 0.02602 -0.00209 D3 -0.13422 0.01313 0.10664 0.00000 0.10664 -0.02757 D4 3.03197 0.01439 0.09267 0.00000 0.09267 3.12464 D5 -0.37343 0.00221 0.05794 0.00000 0.05794 -0.31549 D6 1.64791 0.00435 0.05501 0.00000 0.05501 1.70292 D7 -2.46683 0.00295 -0.00217 0.00000 -0.00217 -2.46900 D8 2.83915 -0.00534 0.00089 0.00000 0.00089 2.84004 D9 -1.42269 -0.00320 -0.00204 0.00000 -0.00204 -1.42473 D10 0.74575 -0.00461 -0.05922 0.00000 -0.05922 0.68653 D11 -0.70677 0.01084 -0.02496 0.00000 -0.02496 -0.73173 D12 1.32285 0.00830 0.05720 0.00000 0.05720 1.38005 D13 -2.85366 0.00279 -0.01075 0.00000 -0.01075 -2.86441 D14 2.41133 0.00967 -0.01141 0.00000 -0.01141 2.39992 D15 -1.84223 0.00713 0.07074 0.00000 0.07074 -1.77148 D16 0.26445 0.00162 0.00279 0.00000 0.00279 0.26725 D17 -2.70258 -0.00408 0.01626 0.00000 0.01626 -2.68632 D18 1.58118 -0.00317 0.01099 0.00000 0.01099 1.59217 D19 -0.56654 -0.00446 0.03096 0.00000 0.03096 -0.53558 D20 1.48303 -0.00453 -0.05471 0.00000 -0.05471 1.42832 D21 -0.51639 -0.00362 -0.05998 0.00000 -0.05998 -0.57637 D22 -2.66412 -0.00491 -0.04001 0.00000 -0.04001 -2.70413 D23 -0.58873 0.00206 0.00158 0.00000 0.00158 -0.58715 D24 -2.58815 0.00298 -0.00368 0.00000 -0.00368 -2.59184 D25 1.54731 0.00169 0.01628 0.00000 0.01628 1.56359 D26 1.91241 0.00664 0.01544 0.00000 0.01544 1.92785 D27 -2.28493 -0.00671 -0.05249 0.00000 -0.05249 -2.33743 D28 -0.14315 -0.00584 -0.04507 0.00000 -0.04507 -0.18822 D29 -2.25348 0.01128 0.03940 0.00000 0.03940 -2.21409 D30 -0.16765 -0.00208 -0.02854 0.00000 -0.02854 -0.19618 D31 1.97414 -0.00120 -0.02111 0.00000 -0.02111 1.95302 D32 -0.20894 0.00358 0.00688 0.00000 0.00688 -0.20207 D33 1.87689 -0.00978 -0.06105 0.00000 -0.06106 1.81584 D34 -2.26451 -0.00890 -0.05363 0.00000 -0.05363 -2.31814 D35 0.77594 0.00335 0.03140 0.00000 0.03140 0.80734 D36 -1.23397 0.00177 -0.06136 0.00000 -0.06136 -1.29533 D37 2.97077 0.00387 -0.01183 0.00000 -0.01183 2.95894 D38 -1.34127 0.00195 0.02631 0.00000 0.02631 -1.31497 D39 2.93201 0.00037 -0.06645 0.00000 -0.06645 2.86555 D40 0.85356 0.00247 -0.01692 0.00000 -0.01692 0.83664 D41 2.94965 -0.00085 0.00766 0.00000 0.00766 2.95731 D42 0.93974 -0.00243 -0.08509 0.00000 -0.08509 0.85465 D43 -1.13871 -0.00034 -0.03557 0.00000 -0.03557 -1.17427 Item Value Threshold Converged? Maximum Force 0.142011 0.000450 NO RMS Force 0.028804 0.000300 NO Maximum Displacement 0.335486 0.001800 NO RMS Displacement 0.097547 0.001200 NO Predicted change in Energy=-4.452274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059701 -2.676712 1.171157 2 1 0 -1.098938 -2.373741 1.098540 3 6 0 0.961365 -1.855702 0.900859 4 6 0 0.201657 -4.096179 1.579496 5 1 0 -0.691235 -4.541907 2.055764 6 1 0 0.383856 -4.690966 0.657465 7 6 0 1.410931 -4.240377 2.523010 8 1 0 1.829422 -5.258645 2.408093 9 1 0 1.056272 -4.174045 3.569047 10 6 0 2.524997 -3.196329 2.316276 11 1 0 2.542727 -2.511834 3.188752 12 1 0 3.507721 -3.703107 2.303915 13 6 0 2.370914 -2.349199 1.041874 14 1 0 2.632474 -2.956999 0.150092 15 1 0 3.092829 -1.510228 1.064834 16 1 0 0.831967 -0.826266 0.586973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084932 0.000000 3 C 1.337795 2.133610 0.000000 4 C 1.499978 2.211257 2.461187 0.000000 5 H 2.158777 2.404879 3.358659 1.105786 0.000000 6 H 2.125522 2.786172 2.903701 1.112254 1.770108 7 C 2.536792 3.436988 2.918931 1.540570 2.174475 8 H 3.430040 4.314266 3.821688 2.165068 2.644156 9 H 3.039289 3.740244 3.535950 2.166735 2.340754 10 C 2.874363 3.910554 2.499125 2.598169 3.496083 11 H 3.297045 4.201164 2.857563 3.252762 3.982885 12 H 3.881125 4.943829 3.444618 3.407250 4.289103 13 C 2.455987 3.470401 1.500084 2.836662 3.900346 14 H 2.892913 3.893992 2.137547 3.041348 4.146151 15 H 3.363099 4.279918 2.165497 3.912913 4.948955 16 H 2.135531 2.526811 1.083978 3.474870 4.275919 6 7 8 9 10 6 H 0.000000 7 C 2.176735 0.000000 8 H 2.340218 1.106892 0.000000 9 H 3.032600 1.106515 1.766899 0.000000 10 C 3.093555 1.540753 2.178395 2.163912 0.000000 11 H 3.977028 2.170722 2.943332 2.262105 1.109081 12 H 3.666769 2.175590 2.290686 2.798561 1.105769 13 C 3.095165 2.586868 3.259547 3.383038 1.538009 14 H 2.884502 2.961413 3.322806 3.956623 2.182013 15 H 4.197806 3.522609 4.177460 4.185041 2.175195 16 H 3.891231 3.967316 4.894628 4.488953 3.387334 11 12 13 14 15 11 H 0.000000 12 H 1.770107 0.000000 13 C 2.159874 2.172129 0.000000 14 H 3.072406 2.441656 1.110454 0.000000 15 H 2.411815 2.552680 1.107050 1.772519 0.000000 16 H 3.540776 4.287629 2.212378 2.823599 2.409907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.414633 1.397764 -0.184149 2 1 0 0.837534 2.333849 -0.533400 3 6 0 -0.901258 1.159786 -0.145497 4 6 0 1.383920 0.353942 0.285799 5 1 0 2.403688 0.564446 -0.086388 6 1 0 1.445493 0.416551 1.394581 7 6 0 0.975935 -1.075303 -0.119374 8 1 0 1.412961 -1.786955 0.607104 9 1 0 1.439236 -1.314664 -1.095301 10 6 0 -0.542713 -1.312151 -0.226747 11 1 0 -0.809760 -1.455380 -1.293627 12 1 0 -0.805795 -2.256517 0.284804 13 6 0 -1.403674 -0.168932 0.336518 14 1 0 -1.374959 -0.185705 1.446474 15 1 0 -2.462126 -0.327953 0.053758 16 1 0 -1.647329 1.881703 -0.457298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6257881 4.5857268 2.5779810 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4593708234 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000006 0.000386 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885844 -0.000114 0.010289 -0.463869 Ang= -55.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.180262714730E-02 A.U. after 6 cycles NFock= 5 Conv=0.56D-08 -V/T= 0.9999 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 0.000337540 0.000339979 0.000082120 2 1 0.000038019 -0.000139673 -0.000075614 3 6 -0.000116336 0.000326608 0.000255680 4 6 -0.000132449 -0.000192399 -0.000662644 5 1 -0.000318368 0.000073148 0.000105112 6 1 -0.000105733 -0.000071966 0.000228186 7 6 0.000590231 0.000200261 -0.000519207 8 1 0.000016461 0.000408132 0.000115076 9 1 -0.000118161 -0.000068297 0.000342486 10 6 0.000158230 -0.000453352 0.000897225 11 1 -0.000028410 -0.000554102 -0.000239519 12 1 -0.000007125 0.000291983 0.000024961 13 6 0.000476183 -0.000055593 -0.000250382 14 1 0.000060930 0.000000768 0.000144825 15 1 -0.000633540 -0.000221200 -0.000325112 16 1 -0.000217473 0.000115701 -0.000123192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897225 RMS 0.000307483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587513 RMS 0.000187810 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 25 ITU= 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08709 0.00000 0.00289 0.01186 0.01416 Eigenvalues --- 0.01516 0.03145 0.03235 0.03728 0.04776 Eigenvalues --- 0.04955 0.05314 0.05870 0.07549 0.08268 Eigenvalues --- 0.09013 0.09560 0.09986 0.10697 0.11896 Eigenvalues --- 0.12901 0.15796 0.16744 0.18093 0.21092 Eigenvalues --- 0.23140 0.23942 0.29646 0.32629 0.34051 Eigenvalues --- 0.35802 0.36958 0.37009 0.37257 0.37337 Eigenvalues --- 0.37422 0.37761 0.41456 0.45561 0.50619 Eigenvalues --- 0.83546 5.51808 RFO step: Lambda=-8.70879583D-02 EMin=-8.70871719D-02 I= 1 Eig= -8.71D-02 Dot1= 1.57D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.57D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.02D-04. Quartic linear search produced a step of -0.00536. Iteration 1 RMS(Cart)= 0.06334916 RMS(Int)= 0.00392179 Iteration 2 RMS(Cart)= 0.00416069 RMS(Int)= 0.00218055 Iteration 3 RMS(Cart)= 0.00001328 RMS(Int)= 0.00218052 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00218052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05022 -0.00007 0.00000 0.00185 0.00185 2.05208 R2 2.52807 -0.00028 0.00000 0.00250 0.00200 2.53006 R3 2.83455 0.00002 0.00000 -0.04099 -0.04067 2.79387 R4 2.83475 0.00027 0.00000 0.04667 0.04606 2.88081 R5 2.04842 0.00017 0.00000 0.00720 0.00719 2.05562 R6 2.08963 0.00027 0.00000 0.03359 0.03360 2.12323 R7 2.10186 -0.00017 0.00000 -0.07456 -0.07456 2.02730 R8 2.91126 0.00042 0.00000 -0.10589 -0.10422 2.80703 R9 2.09172 -0.00038 0.00000 -0.03725 -0.03725 2.05447 R10 2.09101 0.00036 0.00000 0.06406 0.06406 2.15507 R11 2.91160 -0.00038 0.00000 -0.00679 -0.00628 2.90533 R12 2.09586 -0.00053 0.00000 -0.06934 -0.06934 2.02652 R13 2.08960 -0.00014 0.00000 -0.00710 -0.00710 2.08250 R14 2.90641 0.00054 0.00000 -0.08703 -0.08846 2.81796 R15 2.09845 -0.00010 0.00000 0.02182 0.02182 2.12027 R16 2.09202 -0.00059 0.00000 -0.06956 -0.06956 2.02246 A1 2.14861 0.00003 0.00000 -0.00921 -0.00858 2.14003 A2 2.03688 -0.00016 0.00000 -0.01127 -0.01086 2.02602 A3 2.09761 0.00013 0.00000 0.02120 0.01865 2.11625 A4 2.09012 -0.00014 0.00000 -0.01239 -0.02101 2.06911 A5 2.15342 -0.00013 0.00000 -0.04910 -0.05225 2.10117 A6 2.03960 0.00027 0.00000 0.06330 0.05726 2.09686 A7 1.93693 -0.00008 0.00000 0.06876 0.06834 2.00527 A8 1.88486 0.00010 0.00000 0.06078 0.05790 1.94276 A9 1.97368 -0.00011 0.00000 -0.03856 -0.04124 1.93244 A10 1.84810 -0.00004 0.00000 -0.04034 -0.04191 1.80619 A11 1.90955 0.00015 0.00000 0.04316 0.04312 1.95268 A12 1.90611 -0.00002 0.00000 -0.09738 -0.09518 1.81093 A13 1.89578 0.00001 0.00000 -0.04346 -0.04329 1.85249 A14 1.89839 -0.00004 0.00000 -0.00640 -0.00714 1.89126 A15 2.00641 0.00024 0.00000 0.03285 0.03265 2.03906 A16 1.84884 0.00001 0.00000 -0.00538 -0.00585 1.84299 A17 1.91353 -0.00012 0.00000 0.02493 0.02531 1.93884 A18 1.89439 -0.00010 0.00000 -0.00551 -0.00527 1.88912 A19 1.90098 -0.00012 0.00000 -0.00556 -0.00494 1.89604 A20 1.91086 0.00029 0.00000 -0.00400 -0.00283 1.90803 A21 1.99541 -0.00031 0.00000 0.00466 0.00083 1.99625 A22 1.85192 -0.00011 0.00000 -0.01308 -0.01349 1.83843 A23 1.88967 0.00027 0.00000 0.03453 0.03618 1.92585 A24 1.90944 -0.00001 0.00000 -0.01745 -0.01681 1.89263 A25 1.93182 0.00016 0.00000 -0.10368 -0.10542 1.82640 A26 1.90276 0.00011 0.00000 0.16845 0.17041 2.07316 A27 1.94484 -0.00042 0.00000 -0.03826 -0.03946 1.90539 A28 1.91810 -0.00014 0.00000 0.03553 0.03583 1.95392 A29 1.91230 0.00029 0.00000 0.02462 0.02226 1.93456 A30 1.85236 -0.00002 0.00000 -0.08275 -0.08141 1.77094 D1 3.12889 0.00003 0.00000 0.10788 0.10603 -3.04827 D2 -0.00209 -0.00006 0.00000 -0.10180 -0.09581 -0.09790 D3 -0.02757 -0.00009 0.00000 0.16854 0.16790 0.14033 D4 3.12464 -0.00018 0.00000 -0.04114 -0.03393 3.09070 D5 -0.31549 -0.00005 0.00000 0.06170 0.06183 -0.25366 D6 1.70292 -0.00008 0.00000 0.08599 0.08887 1.79179 D7 -2.46900 -0.00010 0.00000 -0.01899 -0.01757 -2.48658 D8 2.84004 0.00006 0.00000 0.00483 0.00381 2.84385 D9 -1.42473 0.00003 0.00000 0.02912 0.03085 -1.39389 D10 0.68653 0.00001 0.00000 -0.07586 -0.07560 0.61093 D11 -0.73173 -0.00006 0.00000 -0.17991 -0.17695 -0.90868 D12 1.38005 -0.00005 0.00000 -0.09197 -0.09378 1.28627 D13 -2.86441 -0.00025 0.00000 -0.11212 -0.11594 -2.98035 D14 2.39992 0.00003 0.00000 0.01572 0.02372 2.42364 D15 -1.77148 0.00003 0.00000 0.10365 0.10689 -1.66460 D16 0.26725 -0.00017 0.00000 0.08351 0.08473 0.35198 D17 -2.68632 0.00004 0.00000 -0.02179 -0.02310 -2.70943 D18 1.59217 0.00005 0.00000 0.01101 0.00913 1.60131 D19 -0.53558 0.00005 0.00000 0.00036 -0.00127 -0.53686 D20 1.42832 0.00010 0.00000 -0.11628 -0.11582 1.31249 D21 -0.57637 0.00011 0.00000 -0.08349 -0.08359 -0.65996 D22 -2.70413 0.00011 0.00000 -0.09413 -0.09399 -2.79812 D23 -0.58715 0.00008 0.00000 -0.03775 -0.03631 -0.62346 D24 -2.59184 0.00009 0.00000 -0.00495 -0.00407 -2.59591 D25 1.56359 0.00009 0.00000 -0.01560 -0.01448 1.54911 D26 1.92785 0.00006 0.00000 -0.00436 -0.00549 1.92237 D27 -2.33743 0.00001 0.00000 -0.02528 -0.02577 -2.36320 D28 -0.18822 0.00001 0.00000 -0.04790 -0.04927 -0.23749 D29 -2.21409 0.00014 0.00000 -0.01843 -0.01861 -2.23270 D30 -0.19618 0.00010 0.00000 -0.03935 -0.03890 -0.23508 D31 1.95302 0.00009 0.00000 -0.06197 -0.06240 1.89063 D32 -0.20207 0.00003 0.00000 -0.01443 -0.01484 -0.21690 D33 1.81584 -0.00002 0.00000 -0.03535 -0.03512 1.78072 D34 -2.31814 -0.00002 0.00000 -0.05797 -0.05862 -2.37676 D35 0.80734 0.00004 0.00000 0.10679 0.10592 0.91325 D36 -1.29533 -0.00012 0.00000 -0.05982 -0.05918 -1.35451 D37 2.95894 -0.00018 0.00000 0.00554 0.00611 2.96504 D38 -1.31497 0.00020 0.00000 0.08547 0.08443 -1.23054 D39 2.86555 0.00005 0.00000 -0.08113 -0.08067 2.78488 D40 0.83664 -0.00002 0.00000 -0.01577 -0.01538 0.82125 D41 2.95731 0.00019 0.00000 0.09143 0.09007 3.04738 D42 0.85465 0.00004 0.00000 -0.07518 -0.07503 0.77961 D43 -1.17427 -0.00002 0.00000 -0.00981 -0.00974 -1.18401 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.219380 0.001800 NO RMS Displacement 0.063530 0.001200 NO Predicted change in Energy=-1.582486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039081 -2.685588 1.201206 2 1 0 -1.078371 -2.379505 1.127754 3 6 0 0.978444 -1.837373 1.007047 4 6 0 0.198370 -4.092422 1.588840 5 1 0 -0.696651 -4.624027 2.011602 6 1 0 0.466856 -4.690787 0.739854 7 6 0 1.379196 -4.198864 2.483705 8 1 0 1.756411 -5.211821 2.367128 9 1 0 1.019179 -4.128135 3.563487 10 6 0 2.498839 -3.164919 2.281088 11 1 0 2.508192 -2.500558 3.122841 12 1 0 3.475074 -3.675749 2.302139 13 6 0 2.398980 -2.390586 1.010611 14 1 0 2.748565 -2.987344 0.127121 15 1 0 3.093320 -1.576164 1.005467 16 1 0 0.789935 -0.818394 0.676255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085912 0.000000 3 C 1.338852 2.130485 0.000000 4 C 1.478454 2.185578 2.456063 0.000000 5 H 2.201519 2.442289 3.403016 1.123563 0.000000 6 H 2.118878 2.807172 2.911201 1.072801 1.724978 7 C 2.438508 3.344893 2.813852 1.485417 2.170895 8 H 3.311348 4.194526 3.720478 2.070333 2.547433 9 H 2.963314 3.659264 3.432876 2.138745 2.366078 10 C 2.799454 3.839725 2.386873 2.575195 3.523177 11 H 3.196172 4.105905 2.693794 3.197259 4.001873 12 H 3.813366 4.877836 3.360067 3.379231 4.287999 13 C 2.463228 3.479341 1.524460 2.841352 3.946286 14 H 3.002613 4.002021 2.286926 3.140273 4.254353 15 H 3.328824 4.250096 2.130946 3.879770 4.966453 16 H 2.109325 2.476183 1.087785 3.449930 4.298363 6 7 8 9 10 6 H 0.000000 7 C 2.028637 0.000000 8 H 2.140666 1.087181 0.000000 9 H 2.931644 1.140413 1.774587 0.000000 10 C 2.971975 1.537432 2.179085 2.182138 0.000000 11 H 3.826589 2.137140 2.913283 2.249518 1.072386 12 H 3.538420 2.167792 2.305980 2.797690 1.102009 13 C 3.016180 2.545553 3.195685 3.382322 1.491200 14 H 2.912621 2.982691 3.309124 4.012579 2.175654 15 H 4.082860 3.464385 4.106025 4.166302 2.122441 16 H 3.886367 3.878361 4.805760 4.398073 3.316930 11 12 13 14 15 11 H 0.000000 12 H 1.729013 0.000000 13 C 2.117909 2.116050 0.000000 14 H 3.044516 2.394248 1.122000 0.000000 15 H 2.383307 2.497068 1.070242 1.697580 0.000000 16 H 3.430433 4.244755 2.274337 2.973571 2.447076 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.681222 1.259585 -0.147912 2 1 0 1.282006 2.106308 -0.466223 3 6 0 -0.656558 1.263235 -0.201347 4 6 0 1.427750 0.064362 0.299262 5 1 0 2.517791 0.058281 0.026923 6 1 0 1.436763 -0.011969 1.369306 7 6 0 0.741038 -1.178168 -0.137782 8 1 0 1.049565 -1.954649 0.557812 9 1 0 1.166326 -1.486647 -1.149965 10 6 0 -0.790618 -1.119217 -0.257165 11 1 0 -1.055461 -1.165902 -1.295284 12 1 0 -1.226768 -2.024188 0.195852 13 6 0 -1.412339 0.075364 0.383238 14 1 0 -1.472928 -0.030520 1.498586 15 1 0 -2.446875 0.153194 0.120379 16 1 0 -1.193390 2.165126 -0.487143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8903092 4.5635504 2.6757736 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.6358253855 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995134 -0.010425 0.002876 0.097931 Ang= -11.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.145901528170E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 -0.011785235 0.013151773 0.001070797 2 1 -0.000845705 0.001624056 0.000585710 3 6 0.002571997 -0.010279464 -0.031884065 4 6 -0.023649784 -0.003856640 -0.005935497 5 1 0.003569920 0.008846211 -0.000720322 6 1 -0.002791880 -0.010004702 -0.026867397 7 6 0.014306677 -0.003951902 0.046496948 8 1 0.010417855 -0.010114732 0.003379196 9 1 0.006552796 -0.000426244 -0.010509026 10 6 0.010928813 -0.030153474 0.011645063 11 1 0.000036602 0.012736426 0.015599655 12 1 0.004515562 -0.004578073 0.002812961 13 6 -0.019293576 0.017475219 -0.013829432 14 1 -0.015871886 0.002590445 0.003211131 15 1 0.014430329 0.017024157 -0.000065996 16 1 0.006907513 -0.000083056 0.005010274 ------------------------------------------------------------------- Cartesian Forces: Max 0.046496948 RMS 0.013740263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050695586 RMS 0.009673525 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 26 25 ITU= 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99513. Iteration 1 RMS(Cart)= 0.06299757 RMS(Int)= 0.00312921 Iteration 2 RMS(Cart)= 0.00412303 RMS(Int)= 0.00001367 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00001048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05208 0.00123 -0.00184 0.00000 -0.00184 2.05023 R2 2.53006 0.00294 -0.00199 0.00000 -0.00199 2.52808 R3 2.79387 0.01645 0.04048 0.00000 0.04047 2.83435 R4 2.88081 -0.00933 -0.04584 0.00000 -0.04584 2.83498 R5 2.05562 -0.00280 -0.00716 0.00000 -0.00716 2.04846 R6 2.12323 -0.00730 -0.03343 0.00000 -0.03343 2.08980 R7 2.02730 0.02614 0.07419 0.00000 0.07419 2.10149 R8 2.80703 0.05070 0.10372 0.00000 0.10371 2.91074 R9 2.05447 0.01268 0.03707 0.00000 0.03707 2.09154 R10 2.15507 -0.01205 -0.06375 0.00000 -0.06375 2.09132 R11 2.90533 0.00455 0.00624 0.00000 0.00624 2.91157 R12 2.02652 0.02014 0.06901 0.00000 0.06901 2.09552 R13 2.08250 0.00618 0.00707 0.00000 0.00707 2.08957 R14 2.81796 0.04015 0.08803 0.00000 0.08803 2.90599 R15 2.12027 -0.00885 -0.02171 0.00000 -0.02171 2.09856 R16 2.02246 0.02232 0.06922 0.00000 0.06922 2.09168 A1 2.14003 0.00103 0.00854 0.00000 0.00854 2.14857 A2 2.02602 0.00352 0.01081 0.00000 0.01081 2.03682 A3 2.11625 -0.00448 -0.01856 0.00000 -0.01855 2.09771 A4 2.06911 0.00361 0.02091 0.00000 0.02095 2.09006 A5 2.10117 0.00466 0.05199 0.00000 0.05202 2.15319 A6 2.09686 -0.00725 -0.05698 0.00000 -0.05696 2.03990 A7 2.00527 -0.00401 -0.06801 0.00000 -0.06801 1.93726 A8 1.94276 -0.00991 -0.05762 0.00000 -0.05761 1.88515 A9 1.93244 0.00846 0.04104 0.00000 0.04105 1.97350 A10 1.80619 0.00122 0.04170 0.00000 0.04171 1.84790 A11 1.95268 -0.00381 -0.04291 0.00000 -0.04291 1.90976 A12 1.81093 0.00837 0.09471 0.00000 0.09470 1.90563 A13 1.85249 0.00678 0.04308 0.00000 0.04308 1.89557 A14 1.89126 0.00702 0.00710 0.00000 0.00710 1.89836 A15 2.03906 -0.01087 -0.03249 0.00000 -0.03249 2.00657 A16 1.84299 -0.00229 0.00582 0.00000 0.00582 1.84881 A17 1.93884 0.00068 -0.02518 0.00000 -0.02519 1.91365 A18 1.88912 -0.00043 0.00525 0.00000 0.00525 1.89437 A19 1.89604 0.00322 0.00492 0.00000 0.00491 1.90095 A20 1.90803 -0.00179 0.00282 0.00000 0.00281 1.91084 A21 1.99625 -0.00509 -0.00083 0.00000 -0.00081 1.99544 A22 1.83843 -0.00103 0.01342 0.00000 0.01343 1.85186 A23 1.92585 -0.00192 -0.03600 0.00000 -0.03601 1.88984 A24 1.89263 0.00689 0.01673 0.00000 0.01673 1.90935 A25 1.82640 0.01526 0.10490 0.00000 0.10491 1.93132 A26 2.07316 -0.01391 -0.16958 0.00000 -0.16959 1.90358 A27 1.90539 -0.00231 0.03926 0.00000 0.03927 1.94466 A28 1.95392 -0.00150 -0.03565 0.00000 -0.03565 1.91827 A29 1.93456 -0.00348 -0.02216 0.00000 -0.02215 1.91242 A30 1.77094 0.00499 0.08102 0.00000 0.08101 1.85196 D1 -3.04827 -0.00477 -0.10551 0.00000 -0.10550 3.12941 D2 -0.09790 0.00039 0.09534 0.00000 0.09532 -0.00258 D3 0.14033 -0.00660 -0.16709 0.00000 -0.16709 -0.02676 D4 3.09070 -0.00144 0.03377 0.00000 0.03373 3.12444 D5 -0.25366 0.00144 -0.06153 0.00000 -0.06153 -0.31519 D6 1.79179 -0.00686 -0.08844 0.00000 -0.08845 1.70334 D7 -2.48658 0.00262 0.01749 0.00000 0.01748 -2.46909 D8 2.84385 0.00311 -0.00379 0.00000 -0.00378 2.84007 D9 -1.39389 -0.00519 -0.03070 0.00000 -0.03070 -1.42459 D10 0.61093 0.00429 0.07523 0.00000 0.07523 0.68616 D11 -0.90868 0.00374 0.17609 0.00000 0.17608 -0.73261 D12 1.28627 0.00494 0.09333 0.00000 0.09334 1.37960 D13 -2.98035 0.00069 0.11538 0.00000 0.11540 -2.86495 D14 2.42364 -0.00274 -0.02360 0.00000 -0.02364 2.40000 D15 -1.66460 -0.00155 -0.10637 0.00000 -0.10638 -1.77098 D16 0.35198 -0.00580 -0.08432 0.00000 -0.08432 0.26765 D17 -2.70943 0.00378 0.02299 0.00000 0.02300 -2.68643 D18 1.60131 -0.00007 -0.00909 0.00000 -0.00908 1.59223 D19 -0.53686 0.00258 0.00127 0.00000 0.00128 -0.53558 D20 1.31249 0.00529 0.11526 0.00000 0.11526 1.42775 D21 -0.65996 0.00144 0.08318 0.00000 0.08318 -0.57678 D22 -2.79812 0.00410 0.09354 0.00000 0.09354 -2.70459 D23 -0.62346 0.00109 0.03614 0.00000 0.03613 -0.58733 D24 -2.59591 -0.00276 0.00406 0.00000 0.00405 -2.59186 D25 1.54911 -0.00011 0.01441 0.00000 0.01441 1.56352 D26 1.92237 0.00098 0.00546 0.00000 0.00547 1.92783 D27 -2.36320 0.00054 0.02564 0.00000 0.02565 -2.33755 D28 -0.23749 0.00462 0.04903 0.00000 0.04904 -0.18845 D29 -2.23270 0.00239 0.01852 0.00000 0.01852 -2.21418 D30 -0.23508 0.00195 0.03871 0.00000 0.03870 -0.19638 D31 1.89063 0.00603 0.06209 0.00000 0.06210 1.95272 D32 -0.21690 -0.00024 0.01477 0.00000 0.01477 -0.20214 D33 1.78072 -0.00068 0.03495 0.00000 0.03495 1.81567 D34 -2.37676 0.00339 0.05834 0.00000 0.05834 -2.31842 D35 0.91325 -0.00306 -0.10540 0.00000 -0.10540 0.80785 D36 -1.35451 0.00432 0.05889 0.00000 0.05889 -1.29562 D37 2.96504 0.00114 -0.00608 0.00000 -0.00608 2.95896 D38 -1.23054 -0.00208 -0.08402 0.00000 -0.08401 -1.31455 D39 2.78488 0.00530 0.08028 0.00000 0.08028 2.86516 D40 0.82125 0.00212 0.01531 0.00000 0.01531 0.83656 D41 3.04738 -0.00369 -0.08963 0.00000 -0.08962 2.95776 D42 0.77961 0.00369 0.07467 0.00000 0.07467 0.85428 D43 -1.18401 0.00051 0.00970 0.00000 0.00970 -1.17432 Item Value Threshold Converged? Maximum Force 0.050696 0.000450 NO RMS Force 0.009674 0.000300 NO Maximum Displacement 0.218264 0.001800 NO RMS Displacement 0.063223 0.001200 NO Predicted change in Energy=-2.754861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059614 -2.676756 1.171305 2 1 0 -1.098852 -2.373776 1.098683 3 6 0 0.961434 -1.855596 0.901362 4 6 0 0.201634 -4.096158 1.579553 5 1 0 -0.691285 -4.542311 2.055575 6 1 0 0.384275 -4.690987 0.657869 7 6 0 1.410774 -4.240177 2.522821 8 1 0 1.829055 -5.258424 2.407883 9 1 0 1.056095 -4.173828 3.569025 10 6 0 2.524871 -3.196184 2.316108 11 1 0 2.542568 -2.511798 3.188442 12 1 0 3.507560 -3.702995 2.303902 13 6 0 2.371075 -2.349383 1.041724 14 1 0 2.633065 -2.957124 0.149959 15 1 0 3.092858 -1.510532 1.064554 16 1 0 0.831744 -0.826206 0.587381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084936 0.000000 3 C 1.337801 2.133595 0.000000 4 C 1.499873 2.211130 2.461170 0.000000 5 H 2.158989 2.405056 3.358888 1.105872 0.000000 6 H 2.125508 2.786297 2.903765 1.112062 1.769892 7 C 2.536320 3.436545 2.918435 1.540297 2.174455 8 H 3.429461 4.313680 3.821206 2.164600 2.643682 9 H 3.038929 3.739863 3.535476 2.166595 2.340865 10 C 2.874011 3.910224 2.498604 2.598057 3.496226 11 H 3.296574 4.200724 2.856802 3.252490 3.982986 12 H 3.880808 4.943522 3.444236 3.407111 4.289105 13 C 2.456056 3.470480 1.500205 2.836716 3.900625 14 H 2.893488 3.894557 2.138298 3.041873 4.146744 15 H 3.362967 4.279811 2.165333 3.912781 4.949095 16 H 2.135421 2.526580 1.083996 3.474771 4.276055 6 7 8 9 10 6 H 0.000000 7 C 2.176000 0.000000 8 H 2.339215 1.106796 0.000000 9 H 3.032099 1.106680 1.766937 0.000000 10 C 3.092951 1.540735 2.178398 2.163999 0.000000 11 H 3.976292 2.170554 2.943184 2.262032 1.108902 12 H 3.666124 2.175547 2.290754 2.798553 1.105750 13 C 3.094807 2.586683 3.259248 3.383049 1.537784 14 H 2.884668 2.961536 3.322745 3.956920 2.181985 15 H 4.197274 3.522345 4.177131 4.184963 2.174952 16 H 3.891238 3.966914 4.894223 4.488554 3.387031 11 12 13 14 15 11 H 0.000000 12 H 1.769907 0.000000 13 C 2.159672 2.171855 0.000000 14 H 3.072277 2.441421 1.110511 0.000000 15 H 2.411690 2.552421 1.106871 1.772152 0.000000 16 H 3.540291 4.287465 2.212699 2.824342 2.410110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.419322 1.396242 -0.183976 2 1 0 0.845345 2.330973 -0.533077 3 6 0 -0.897355 1.162546 -0.145773 4 6 0 1.385112 0.349285 0.285862 5 1 0 2.405843 0.556396 -0.085844 6 1 0 1.446699 0.411007 1.394501 7 6 0 0.972271 -1.078228 -0.119458 8 1 0 1.407013 -1.791267 0.606884 9 1 0 1.434849 -1.319051 -1.095556 10 6 0 -0.547129 -1.310060 -0.226894 11 1 0 -0.814557 -1.452195 -1.293639 12 1 0 -0.813284 -2.253687 0.284392 13 6 0 -1.404237 -0.164431 0.336737 14 1 0 -1.375925 -0.181758 1.446752 15 1 0 -2.463068 -0.319775 0.054059 16 1 0 -1.640814 1.887231 -0.457460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6262100 4.5863595 2.5784137 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4645709614 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 0.000012 0.001660 Ang= -0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995296 0.010373 -0.002876 -0.096279 Ang= 11.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.180300715627E-02 A.U. after 7 cycles NFock= 6 Conv=0.25D-08 -V/T= 0.9999 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 0.000289102 0.000400712 0.000089313 2 1 0.000034412 -0.000130790 -0.000072664 3 6 -0.000083682 0.000260520 0.000106600 4 6 -0.000218905 -0.000212763 -0.000675916 5 1 -0.000296421 0.000115761 0.000097575 6 1 -0.000126280 -0.000110711 0.000105258 7 6 0.000632798 0.000180536 -0.000310132 8 1 0.000064767 0.000360768 0.000129921 9 1 -0.000084025 -0.000070098 0.000286592 10 6 0.000210396 -0.000583695 0.000931496 11 1 -0.000027830 -0.000492296 -0.000166510 12 1 0.000014493 0.000269419 0.000036887 13 6 0.000359925 0.000023070 -0.000310955 14 1 -0.000021574 0.000020699 0.000167598 15 1 -0.000564191 -0.000141822 -0.000319436 16 1 -0.000182987 0.000110690 -0.000095627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931496 RMS 0.000295288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709547 RMS 0.000188331 Search for a local minimum. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 26 25 27 ITU= 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.10320 0.00000 0.00522 0.00931 0.01465 Eigenvalues --- 0.01588 0.03028 0.03326 0.03597 0.03737 Eigenvalues --- 0.04824 0.04993 0.05683 0.05870 0.07531 Eigenvalues --- 0.08799 0.09010 0.09709 0.10242 0.10812 Eigenvalues --- 0.12232 0.12840 0.15959 0.17367 0.20763 Eigenvalues --- 0.21325 0.24921 0.29589 0.31087 0.31787 Eigenvalues --- 0.35798 0.36602 0.36965 0.37196 0.37291 Eigenvalues --- 0.37447 0.37587 0.39395 0.41742 0.50071 Eigenvalues --- 0.53424 0.85035 RFO step: Lambda=-2.10319987D+00 EMin=-2.10319846D+00 I= 1 Eig= -2.10D+00 Dot1= -1.03D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.03D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.09D-05. Quartic linear search produced a step of -0.00048. Iteration 1 RMS(Cart)= 0.09176808 RMS(Int)= 0.00555800 Iteration 2 RMS(Cart)= 0.00493340 RMS(Int)= 0.00246697 Iteration 3 RMS(Cart)= 0.00003292 RMS(Int)= 0.00246685 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00246685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05023 -0.00006 0.00000 -0.02699 -0.02699 2.02324 R2 2.52808 -0.00027 0.00000 -0.09861 -0.10058 2.42750 R3 2.83435 0.00009 0.00000 -0.02893 -0.03157 2.80278 R4 2.83498 0.00020 0.00000 0.01149 0.01200 2.84698 R5 2.04846 0.00015 0.00000 0.05068 0.05068 2.09913 R6 2.08980 0.00023 0.00000 0.05692 0.05692 2.14671 R7 2.10149 -0.00005 0.00000 -0.03520 -0.03520 2.06629 R8 2.91074 0.00064 0.00000 0.15310 0.15510 3.06584 R9 2.09154 -0.00032 0.00000 -0.10901 -0.10901 1.98254 R10 2.09132 0.00029 0.00000 0.08044 0.08044 2.17176 R11 2.91157 -0.00036 0.00000 -0.12481 -0.12225 2.78932 R12 2.09552 -0.00044 0.00000 -0.14157 -0.14157 1.95395 R13 2.08957 -0.00011 0.00000 -0.03781 -0.03781 2.05175 R14 2.90599 0.00071 0.00000 0.21672 0.21590 3.12189 R15 2.09856 -0.00015 0.00000 -0.05437 -0.05437 2.04419 R16 2.09168 -0.00048 0.00000 -0.15634 -0.15634 1.93534 A1 2.14857 0.00004 0.00000 0.03432 0.03455 2.18312 A2 2.03682 -0.00015 0.00000 -0.05690 -0.05636 1.98046 A3 2.09771 0.00011 0.00000 0.02192 0.02003 2.11773 A4 2.09006 -0.00013 0.00000 -0.05741 -0.05684 2.03322 A5 2.15319 -0.00010 0.00000 -0.03036 -0.03072 2.12247 A6 2.03990 0.00023 0.00000 0.08800 0.08747 2.12737 A7 1.93726 -0.00010 0.00000 -0.04683 -0.04668 1.89059 A8 1.88515 0.00005 0.00000 0.01237 0.01221 1.89736 A9 1.97350 -0.00007 0.00000 -0.00078 -0.00056 1.97293 A10 1.84790 -0.00003 0.00000 -0.00231 -0.00255 1.84536 A11 1.90976 0.00013 0.00000 0.03226 0.03211 1.94187 A12 1.90563 0.00002 0.00000 0.00553 0.00525 1.91088 A13 1.89557 0.00004 0.00000 0.00902 0.00675 1.90232 A14 1.89836 -0.00001 0.00000 -0.01523 -0.01448 1.88388 A15 2.00657 0.00019 0.00000 0.06249 0.06633 2.07291 A16 1.84881 -0.00001 0.00000 -0.00304 -0.00314 1.84567 A17 1.91365 -0.00012 0.00000 -0.03831 -0.04016 1.87350 A18 1.89437 -0.00010 0.00000 -0.01977 -0.02132 1.87304 A19 1.90095 -0.00011 0.00000 -0.02401 -0.01823 1.88272 A20 1.91084 0.00028 0.00000 0.11656 0.11383 2.02467 A21 1.99544 -0.00033 0.00000 -0.14682 -0.14450 1.85093 A22 1.85186 -0.00012 0.00000 -0.04919 -0.05022 1.80164 A23 1.88984 0.00026 0.00000 0.09695 0.09141 1.98125 A24 1.90935 0.00003 0.00000 0.01181 0.01711 1.92647 A25 1.93132 0.00024 0.00000 0.10657 0.10434 2.03566 A26 1.90358 0.00005 0.00000 0.01459 0.01840 1.92198 A27 1.94466 -0.00043 0.00000 -0.16452 -0.16970 1.77495 A28 1.91827 -0.00014 0.00000 -0.06658 -0.06850 1.84977 A29 1.91242 0.00027 0.00000 0.09166 0.09938 2.01179 A30 1.85196 0.00000 0.00000 0.01263 0.01183 1.86379 D1 3.12941 0.00001 0.00000 0.00544 0.00589 3.13529 D2 -0.00258 -0.00005 0.00000 -0.02449 -0.02095 -0.02353 D3 -0.02676 -0.00012 0.00000 -0.05062 -0.04955 -0.07630 D4 3.12444 -0.00018 0.00000 -0.08055 -0.07638 3.04806 D5 -0.31519 -0.00004 0.00000 -0.01663 -0.01501 -0.33020 D6 1.70334 -0.00011 0.00000 -0.03774 -0.03623 1.66710 D7 -2.46909 -0.00009 0.00000 -0.02272 -0.02140 -2.49050 D8 2.84007 0.00008 0.00000 0.03524 0.03376 2.87383 D9 -1.42459 0.00001 0.00000 0.01413 0.01255 -1.41204 D10 0.68616 0.00003 0.00000 0.02914 0.02738 0.71354 D11 -0.73261 -0.00004 0.00000 -0.02063 -0.01973 -0.75234 D12 1.37960 -0.00003 0.00000 -0.02663 -0.02383 1.35577 D13 -2.86495 -0.00025 0.00000 -0.09855 -0.09107 -2.95602 D14 2.40000 0.00002 0.00000 0.00681 0.00654 2.40654 D15 -1.77098 0.00003 0.00000 0.00080 0.00244 -1.76854 D16 0.26765 -0.00019 0.00000 -0.07111 -0.06480 0.20285 D17 -2.68643 0.00005 0.00000 0.00466 0.00456 -2.68187 D18 1.59223 0.00005 0.00000 0.01152 0.01238 1.60460 D19 -0.53558 0.00006 0.00000 0.00568 0.00527 -0.53032 D20 1.42775 0.00013 0.00000 0.04183 0.04174 1.46949 D21 -0.57678 0.00012 0.00000 0.04868 0.04955 -0.52722 D22 -2.70459 0.00013 0.00000 0.04284 0.04245 -2.66214 D23 -0.58733 0.00009 0.00000 0.02367 0.02343 -0.56390 D24 -2.59186 0.00008 0.00000 0.03053 0.03124 -2.56062 D25 1.56352 0.00009 0.00000 0.02469 0.02413 1.58765 D26 1.92783 0.00006 0.00000 0.02283 0.02715 1.95498 D27 -2.33755 0.00002 0.00000 0.01476 0.01887 -2.31869 D28 -0.18845 0.00003 0.00000 0.01474 0.01518 -0.17327 D29 -2.21418 0.00015 0.00000 0.04992 0.05172 -2.16245 D30 -0.19638 0.00011 0.00000 0.04185 0.04344 -0.15294 D31 1.95272 0.00012 0.00000 0.04183 0.03975 1.99248 D32 -0.20214 0.00003 0.00000 0.01470 0.01679 -0.18534 D33 1.81567 -0.00002 0.00000 0.00663 0.00851 1.82417 D34 -2.31842 -0.00001 0.00000 0.00661 0.00483 -2.31360 D35 0.80785 0.00002 0.00000 0.01696 0.01801 0.82587 D36 -1.29562 -0.00009 0.00000 -0.02637 -0.02448 -1.32011 D37 2.95896 -0.00017 0.00000 -0.05643 -0.05305 2.90591 D38 -1.31455 0.00019 0.00000 0.07441 0.07640 -1.23815 D39 2.86516 0.00007 0.00000 0.03107 0.03391 2.89907 D40 0.83656 -0.00001 0.00000 0.00101 0.00534 0.84190 D41 2.95776 0.00017 0.00000 0.07365 0.07439 3.03215 D42 0.85428 0.00006 0.00000 0.03032 0.03190 0.88618 D43 -1.17432 -0.00002 0.00000 0.00026 0.00333 -1.17099 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.376764 0.001800 NO RMS Displacement 0.092809 0.001200 NO Predicted change in Energy=-3.778055D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036002 -2.631336 1.150589 2 1 0 -1.075575 -2.385954 1.077287 3 6 0 0.932190 -1.833668 0.874061 4 6 0 0.212339 -4.043632 1.529444 5 1 0 -0.736111 -4.460428 1.995492 6 1 0 0.376723 -4.627193 0.619481 7 6 0 1.482827 -4.220604 2.522740 8 1 0 1.881418 -5.183146 2.399153 9 1 0 1.095223 -4.179936 3.603887 10 6 0 2.602584 -3.264290 2.421173 11 1 0 2.614143 -2.696298 3.285105 12 1 0 3.597793 -3.697566 2.395405 13 6 0 2.324877 -2.379306 1.054100 14 1 0 2.582059 -3.024089 0.224479 15 1 0 2.893483 -1.532928 0.958238 16 1 0 0.749286 -0.801861 0.505512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070653 0.000000 3 C 1.284577 2.092233 0.000000 4 C 1.483167 2.147338 2.414881 0.000000 5 H 2.132977 2.293856 3.307673 1.135992 0.000000 6 H 2.106148 2.709595 2.859569 1.093434 1.777531 7 C 2.591411 3.464201 2.952762 1.622374 2.293293 8 H 3.427411 4.279652 3.800782 2.200162 2.745310 9 H 3.113921 3.783443 3.603263 2.258623 2.453445 10 C 2.996189 4.013272 2.688950 2.667550 3.571951 11 H 3.403476 4.311008 3.063695 3.265933 3.999933 12 H 3.986336 5.029724 3.590828 3.511545 4.418666 13 C 2.376253 3.400537 1.506557 2.731071 3.819285 14 H 2.804670 3.809564 2.135680 2.891016 4.026141 15 H 3.134546 4.061433 1.986001 3.717317 4.777039 16 H 2.092793 2.483223 1.110814 3.441776 4.220374 6 7 8 9 10 6 H 0.000000 7 C 2.238565 0.000000 8 H 2.395918 1.049112 0.000000 9 H 3.102089 1.149247 1.753829 0.000000 10 C 3.171443 1.476044 2.050017 2.123524 0.000000 11 H 3.979944 2.045626 2.739747 2.147074 1.033986 12 H 3.793864 2.182398 2.270001 2.820632 1.085741 13 C 3.006193 2.501265 3.141233 3.354956 1.652031 14 H 2.754900 2.814598 3.143506 3.868729 2.209883 15 H 4.002913 3.414853 4.052728 4.152090 2.285261 16 H 3.845121 4.036718 4.905431 4.596846 3.628777 11 12 13 14 15 11 H 0.000000 12 H 1.661827 0.000000 13 C 2.271902 2.270952 0.000000 14 H 3.078296 2.489620 1.081739 0.000000 15 H 2.616442 2.692056 1.024138 1.690842 0.000000 16 H 3.846130 4.480044 2.296033 2.894189 2.310194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394092 0.444116 -0.212033 2 1 0 -2.272939 0.954256 -0.549200 3 6 0 -1.254536 -0.831870 -0.161844 4 6 0 -0.338558 1.355941 0.292157 5 1 0 -0.546525 2.398686 -0.107731 6 1 0 -0.430199 1.431543 1.379118 7 6 0 1.159824 0.866592 -0.091879 8 1 0 1.834077 1.240810 0.619445 9 1 0 1.449744 1.362127 -1.087449 10 6 0 1.421732 -0.579614 -0.228257 11 1 0 1.618337 -0.773918 -1.224610 12 1 0 2.307318 -0.952752 0.277053 13 6 0 0.071133 -1.343831 0.338367 14 1 0 0.116375 -1.268334 1.416519 15 1 0 0.006602 -2.341033 0.114131 16 1 0 -2.075814 -1.519388 -0.456342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9423833 4.2403120 2.5498952 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5461144687 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.722392 0.006936 0.006713 -0.691417 Ang= 87.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.356577179270E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0017 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 -0.058232422 -0.043236882 0.012687840 2 1 -0.011479596 0.005792515 -0.000716200 3 6 0.045680301 0.040490333 -0.010217337 4 6 0.013689729 -0.014742906 0.035769399 5 1 0.017351651 0.001313700 -0.000736718 6 1 0.004024970 -0.005147544 -0.002895109 7 6 -0.062987398 -0.010380803 0.007654719 8 1 0.002492251 -0.031778440 -0.005318986 9 1 -0.000327820 -0.001735646 -0.018549585 10 6 -0.007686807 0.042823034 -0.068440509 11 1 0.002459384 0.032832148 0.024965098 12 1 0.005536992 -0.005642278 -0.008671348 13 6 -0.003029820 -0.019250283 0.030770289 14 1 0.001652668 -0.010216439 -0.008486603 15 1 0.040220524 0.027912470 0.006892085 16 1 0.010635395 -0.009032980 0.005292966 ------------------------------------------------------------------- Cartesian Forces: Max 0.068440509 RMS 0.024822900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084436704 RMS 0.016424219 Search for a local minimum. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 26 25 28 27 ITU= 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98669. Iteration 1 RMS(Cart)= 0.09050053 RMS(Int)= 0.00496955 Iteration 2 RMS(Cart)= 0.00627146 RMS(Int)= 0.00004486 Iteration 3 RMS(Cart)= 0.00003376 RMS(Int)= 0.00003208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02324 0.01252 0.02663 0.00000 0.02663 2.04987 R2 2.42750 0.08444 0.09924 0.00000 0.09927 2.52677 R3 2.80278 0.01498 0.03115 0.00000 0.03118 2.83396 R4 2.84698 -0.00024 -0.01184 0.00000 -0.01185 2.83513 R5 2.09913 -0.01190 -0.05000 0.00000 -0.05000 2.04913 R6 2.14671 -0.01527 -0.05616 0.00000 -0.05616 2.09055 R7 2.06629 0.00576 0.03473 0.00000 0.03473 2.10102 R8 3.06584 -0.04224 -0.15304 0.00000 -0.15307 2.91278 R9 1.98254 0.03073 0.10756 0.00000 0.10756 2.09009 R10 2.17176 -0.01740 -0.07937 0.00000 -0.07937 2.09239 R11 2.78932 0.05514 0.12062 0.00000 0.12059 2.90991 R12 1.95395 0.03892 0.13969 0.00000 0.13969 2.09364 R13 2.05175 0.00753 0.03731 0.00000 0.03731 2.08906 R14 3.12189 -0.04915 -0.21302 0.00000 -0.21302 2.90887 R15 2.04419 0.01299 0.05365 0.00000 0.05365 2.09784 R16 1.93534 0.04475 0.15426 0.00000 0.15426 2.08960 A1 2.18312 -0.00025 -0.03409 0.00000 -0.03410 2.14902 A2 1.98046 0.00557 0.05561 0.00000 0.05560 2.03606 A3 2.11773 -0.00504 -0.01976 0.00000 -0.01973 2.09801 A4 2.03322 0.00580 0.05608 0.00000 0.05608 2.08930 A5 2.12247 0.00641 0.03032 0.00000 0.03032 2.15279 A6 2.12737 -0.01218 -0.08630 0.00000 -0.08630 2.04107 A7 1.89059 0.00556 0.04606 0.00000 0.04606 1.93664 A8 1.89736 0.00742 -0.01204 0.00000 -0.01204 1.88532 A9 1.97293 -0.00796 0.00056 0.00000 0.00055 1.97348 A10 1.84536 0.00061 0.00251 0.00000 0.00251 1.84787 A11 1.94187 -0.00320 -0.03168 0.00000 -0.03168 1.91019 A12 1.91088 -0.00158 -0.00518 0.00000 -0.00517 1.90571 A13 1.90232 -0.00237 -0.00666 0.00000 -0.00663 1.89569 A14 1.88388 -0.00629 0.01429 0.00000 0.01428 1.89816 A15 2.07291 -0.00351 -0.06545 0.00000 -0.06551 2.00740 A16 1.84567 -0.00042 0.00310 0.00000 0.00310 1.84877 A17 1.87350 0.00550 0.03962 0.00000 0.03965 1.91314 A18 1.87304 0.00752 0.02104 0.00000 0.02106 1.89411 A19 1.88272 0.00041 0.01799 0.00000 0.01792 1.90064 A20 2.02467 -0.01165 -0.11231 0.00000 -0.11229 1.91238 A21 1.85093 0.02808 0.14258 0.00000 0.14257 1.99350 A22 1.80164 0.00787 0.04956 0.00000 0.04957 1.85121 A23 1.98125 -0.01291 -0.09019 0.00000 -0.09013 1.89112 A24 1.92647 -0.01385 -0.01689 0.00000 -0.01696 1.90951 A25 2.03566 -0.02066 -0.10296 0.00000 -0.10294 1.93272 A26 1.92198 0.00436 -0.01815 0.00000 -0.01820 1.90378 A27 1.77495 0.02263 0.16744 0.00000 0.16752 1.94248 A28 1.84977 0.00394 0.06759 0.00000 0.06762 1.91739 A29 2.01179 -0.00828 -0.09805 0.00000 -0.09816 1.91364 A30 1.86379 -0.00036 -0.01167 0.00000 -0.01166 1.85212 D1 3.13529 -0.00084 -0.00581 0.00000 -0.00581 3.12948 D2 -0.02353 0.00103 0.02067 0.00000 0.02062 -0.00290 D3 -0.07630 0.00469 0.04889 0.00000 0.04888 -0.02742 D4 3.04806 0.00656 0.07536 0.00000 0.07531 3.12337 D5 -0.33020 -0.00369 0.01482 0.00000 0.01479 -0.31541 D6 1.66710 0.00378 0.03575 0.00000 0.03573 1.70284 D7 -2.49050 0.00178 0.02112 0.00000 0.02110 -2.46939 D8 2.87383 -0.00846 -0.03332 0.00000 -0.03330 2.84053 D9 -1.41204 -0.00099 -0.01238 0.00000 -0.01236 -1.42440 D10 0.71354 -0.00300 -0.02701 0.00000 -0.02699 0.68655 D11 -0.75234 0.00350 0.01947 0.00000 0.01945 -0.73288 D12 1.35577 -0.00274 0.02352 0.00000 0.02348 1.37925 D13 -2.95602 0.00950 0.08986 0.00000 0.08977 -2.86625 D14 2.40654 0.00142 -0.00645 0.00000 -0.00645 2.40008 D15 -1.76854 -0.00481 -0.00241 0.00000 -0.00243 -1.77097 D16 0.20285 0.00742 0.06394 0.00000 0.06386 0.26671 D17 -2.68187 -0.00618 -0.00450 0.00000 -0.00450 -2.68637 D18 1.60460 -0.00116 -0.01221 0.00000 -0.01222 1.59238 D19 -0.53032 -0.00340 -0.00520 0.00000 -0.00519 -0.53551 D20 1.46949 -0.00527 -0.04119 0.00000 -0.04119 1.42831 D21 -0.52722 -0.00026 -0.04890 0.00000 -0.04891 -0.57613 D22 -2.66214 -0.00250 -0.04188 0.00000 -0.04188 -2.70402 D23 -0.56390 -0.00317 -0.02311 0.00000 -0.02311 -0.58702 D24 -2.56062 0.00184 -0.03082 0.00000 -0.03083 -2.59145 D25 1.58765 -0.00040 -0.02381 0.00000 -0.02380 1.56384 D26 1.95498 -0.00429 -0.02679 0.00000 -0.02685 1.92814 D27 -2.31869 -0.00093 -0.01861 0.00000 -0.01867 -2.33736 D28 -0.17327 -0.00497 -0.01498 0.00000 -0.01499 -0.18826 D29 -2.16245 -0.00535 -0.05103 0.00000 -0.05106 -2.21351 D30 -0.15294 -0.00198 -0.04286 0.00000 -0.04288 -0.19582 D31 1.99248 -0.00602 -0.03922 0.00000 -0.03920 1.95328 D32 -0.18534 0.00033 -0.01657 0.00000 -0.01660 -0.20194 D33 1.82417 0.00370 -0.00839 0.00000 -0.00842 1.81575 D34 -2.31360 -0.00034 -0.00476 0.00000 -0.00474 -2.31833 D35 0.82587 0.00131 -0.01777 0.00000 -0.01778 0.80808 D36 -1.32011 0.00632 0.02416 0.00000 0.02414 -1.29597 D37 2.90591 0.00881 0.05234 0.00000 0.05230 2.95821 D38 -1.23815 -0.01017 -0.07538 0.00000 -0.07542 -1.31356 D39 2.89907 -0.00516 -0.03345 0.00000 -0.03349 2.86557 D40 0.84190 -0.00267 -0.00527 0.00000 -0.00533 0.83657 D41 3.03215 -0.00296 -0.07340 0.00000 -0.07341 2.95874 D42 0.88618 0.00205 -0.03147 0.00000 -0.03149 0.85469 D43 -1.17099 0.00454 -0.00329 0.00000 -0.00333 -1.17432 Item Value Threshold Converged? Maximum Force 0.084437 0.000450 NO RMS Force 0.016424 0.000300 NO Maximum Displacement 0.371733 0.001800 NO RMS Displacement 0.091576 0.001200 NO Predicted change in Energy=-1.198837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059327 -2.676203 1.171145 2 1 0 -1.098603 -2.374017 1.098584 3 6 0 0.960976 -1.855310 0.901006 4 6 0 0.201788 -4.095531 1.578982 5 1 0 -0.691842 -4.541330 2.054932 6 1 0 0.384135 -4.690212 0.657443 7 6 0 1.411792 -4.239945 2.522842 8 1 0 1.829851 -5.257435 2.407780 9 1 0 1.056734 -4.173916 3.569536 10 6 0 2.525940 -3.197040 2.317467 11 1 0 2.543530 -2.514221 3.189764 12 1 0 3.508868 -3.702798 2.304965 13 6 0 2.370431 -2.349764 1.041767 14 1 0 2.632254 -2.958059 0.150807 15 1 0 3.090195 -1.510584 1.062852 16 1 0 0.830535 -0.825868 0.586275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084746 0.000000 3 C 1.337109 2.133063 0.000000 4 C 1.499668 2.210296 2.460612 0.000000 5 H 2.158670 2.403602 3.358282 1.106273 0.000000 6 H 2.125272 2.785296 2.903229 1.111814 1.769991 7 C 2.537039 3.436900 2.918916 1.541374 2.176016 8 H 3.429435 4.313228 3.820964 2.165067 2.645042 9 H 3.039904 3.740416 3.536404 2.167805 2.342335 10 C 2.875575 3.911566 2.501142 2.598909 3.497165 11 H 3.297867 4.202122 2.859555 3.252525 3.983046 12 H 3.882198 4.944674 3.446167 3.408529 4.290876 13 C 2.455001 3.469584 1.500287 2.835369 3.899614 14 H 2.892256 3.893415 2.138229 3.039851 4.145124 15 H 3.360043 4.277011 2.163008 3.910401 4.947065 16 H 2.134869 2.526024 1.084353 3.474405 4.275424 6 7 8 9 10 6 H 0.000000 7 C 2.176817 0.000000 8 H 2.339983 1.106029 0.000000 9 H 3.033024 1.107247 1.766749 0.000000 10 C 3.093957 1.539856 2.176677 2.163453 0.000000 11 H 3.976251 2.168811 2.940419 2.260393 1.107905 12 H 3.667870 2.175713 2.290538 2.798938 1.105484 13 C 3.093667 2.585606 3.257725 3.382743 1.539308 14 H 2.882893 2.959613 3.320378 3.955791 2.182391 15 H 4.194896 3.521082 4.175667 4.184706 2.176368 16 H 3.890693 3.967880 4.894415 4.490037 3.390262 11 12 13 14 15 11 H 0.000000 12 H 1.768463 0.000000 13 C 2.161227 2.173111 0.000000 14 H 3.072479 2.442026 1.110128 0.000000 15 H 2.414515 2.554199 1.105770 1.771079 0.000000 16 H 3.544438 4.289999 2.213823 2.825254 2.408740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.412760 1.398234 -0.184391 2 1 0 0.835338 2.334354 -0.533365 3 6 0 -0.902278 1.159361 -0.146012 4 6 0 1.383001 0.355931 0.285974 5 1 0 2.403002 0.568096 -0.086079 6 1 0 1.444436 0.418404 1.394330 7 6 0 0.976256 -1.074572 -0.119064 8 1 0 1.413646 -1.784968 0.607108 9 1 0 1.440483 -1.313741 -1.095427 10 6 0 -0.541005 -1.314228 -0.226959 11 1 0 -0.806621 -1.458400 -1.292847 12 1 0 -0.804057 -2.258423 0.284308 13 6 0 -1.402691 -0.170052 0.336803 14 1 0 -1.373581 -0.187518 1.446412 15 1 0 -2.460268 -0.327546 0.054930 16 1 0 -1.648638 1.881690 -0.457475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6246799 4.5868005 2.5780797 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4637969910 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000139 0.000005 -0.002172 Ang= 0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.723893 -0.006825 -0.006628 0.689847 Ang= -87.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.180985688101E-02 A.U. after 7 cycles NFock= 6 Conv=0.83D-08 -V/T= 0.9999 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 -0.000369458 -0.000094798 0.000213293 2 1 -0.000107898 -0.000049766 -0.000080381 3 6 0.000480091 0.000666181 0.000029557 4 6 0.000050961 -0.000389217 -0.000124675 5 1 -0.000044851 0.000148069 0.000080480 6 1 -0.000069999 -0.000171853 0.000070619 7 6 -0.000210578 0.000087577 -0.000243586 8 1 0.000096006 -0.000028246 0.000070848 9 1 -0.000089158 -0.000101409 0.000016224 10 6 0.000012938 0.000071285 -0.000156671 11 1 0.000007507 -0.000058247 0.000073302 12 1 0.000067005 0.000194604 -0.000070612 13 6 0.000282768 -0.000267146 0.000262327 14 1 0.000000147 -0.000099909 0.000053801 15 1 -0.000066816 0.000125421 -0.000169713 16 1 -0.000038662 -0.000032547 -0.000024813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666181 RMS 0.000184967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655674 RMS 0.000108122 Search for a local minimum. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 26 25 28 27 29 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.17457 0.00000 0.00236 0.00946 0.01485 Eigenvalues --- 0.01837 0.03043 0.03136 0.03696 0.03893 Eigenvalues --- 0.04862 0.05019 0.05532 0.05853 0.07685 Eigenvalues --- 0.08629 0.08743 0.09406 0.10148 0.10780 Eigenvalues --- 0.12299 0.14319 0.15547 0.16104 0.18961 Eigenvalues --- 0.20789 0.21454 0.27151 0.31915 0.32562 Eigenvalues --- 0.34795 0.36342 0.36867 0.36959 0.37170 Eigenvalues --- 0.37254 0.37896 0.38551 0.40297 0.47248 Eigenvalues --- 0.50439 0.75876 RFO step: Lambda=-1.74573022D-01 EMin=-1.74572744D-01 I= 1 Eig= -1.75D-01 Dot1= -1.32D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.32D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.04D-05. Quartic linear search produced a step of -0.00122. Iteration 1 RMS(Cart)= 0.08401285 RMS(Int)= 0.00507440 Iteration 2 RMS(Cart)= 0.00585966 RMS(Int)= 0.00141409 Iteration 3 RMS(Cart)= 0.00001898 RMS(Int)= 0.00141398 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00141398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00009 0.00000 -0.00389 -0.00389 2.04599 R2 2.52677 0.00066 0.00000 0.11634 0.11752 2.64429 R3 2.83396 0.00024 0.00000 0.10793 0.10827 2.94224 R4 2.83513 0.00012 0.00000 -0.01857 -0.01789 2.81724 R5 2.04913 -0.00002 0.00000 0.02647 0.02647 2.07560 R6 2.09055 0.00001 0.00000 0.03332 0.03332 2.12387 R7 2.10102 0.00002 0.00000 0.05261 0.05261 2.15364 R8 2.91278 -0.00006 0.00000 0.23569 0.23435 3.14713 R9 2.09009 0.00005 0.00000 0.02238 0.02238 2.11247 R10 2.09239 0.00004 0.00000 -0.04485 -0.04485 2.04754 R11 2.90991 0.00029 0.00000 -0.07132 -0.07241 2.83750 R12 2.09364 0.00002 0.00000 -0.00745 -0.00744 2.08619 R13 2.08906 -0.00003 0.00000 -0.01736 -0.01735 2.07171 R14 2.90887 -0.00019 0.00000 -0.20647 -0.20602 2.70285 R15 2.09784 0.00001 0.00000 -0.10137 -0.10137 1.99647 R16 2.08960 0.00005 0.00000 -0.01200 -0.01200 2.07760 A1 2.14902 0.00005 0.00000 0.03169 0.03071 2.17973 A2 2.03606 -0.00006 0.00000 0.00848 0.00779 2.04385 A3 2.09801 0.00001 0.00000 -0.03922 -0.03990 2.05811 A4 2.08930 -0.00005 0.00000 -0.02188 -0.02218 2.06711 A5 2.15279 -0.00002 0.00000 0.05477 0.05395 2.20674 A6 2.04107 0.00007 0.00000 -0.03243 -0.03283 2.00824 A7 1.93664 -0.00002 0.00000 0.00667 0.00762 1.94426 A8 1.88532 0.00015 0.00000 -0.04006 -0.04130 1.84402 A9 1.97348 -0.00017 0.00000 -0.03933 -0.03862 1.93486 A10 1.84787 -0.00003 0.00000 -0.02418 -0.02532 1.82255 A11 1.91019 0.00009 0.00000 0.07373 0.07351 1.98371 A12 1.90571 -0.00001 0.00000 0.02258 0.02037 1.92609 A13 1.89569 0.00001 0.00000 0.06203 0.05976 1.95545 A14 1.89816 -0.00009 0.00000 0.07800 0.07818 1.97634 A15 2.00740 0.00015 0.00000 -0.02110 -0.02250 1.98490 A16 1.84877 -0.00001 0.00000 -0.01226 -0.01778 1.83099 A17 1.91314 -0.00007 0.00000 -0.08006 -0.07808 1.83506 A18 1.89411 0.00000 0.00000 -0.02519 -0.02536 1.86875 A19 1.90064 -0.00006 0.00000 -0.02896 -0.02939 1.87125 A20 1.91238 0.00012 0.00000 -0.00068 -0.00020 1.91218 A21 1.99350 0.00006 0.00000 0.04745 0.04810 2.04160 A22 1.85121 -0.00002 0.00000 0.01910 0.01897 1.87018 A23 1.89112 0.00004 0.00000 -0.01534 -0.01578 1.87534 A24 1.90951 -0.00014 0.00000 -0.02350 -0.02335 1.88616 A25 1.93272 -0.00004 0.00000 0.04950 0.04561 1.97833 A26 1.90378 0.00011 0.00000 0.02002 0.01947 1.92325 A27 1.94248 -0.00017 0.00000 -0.14551 -0.14446 1.79802 A28 1.91739 -0.00010 0.00000 0.00515 0.00611 1.92351 A29 1.91364 0.00020 0.00000 -0.03379 -0.03625 1.87738 A30 1.85212 -0.00001 0.00000 0.10765 0.10846 1.96058 D1 3.12948 -0.00001 0.00000 0.03366 0.03256 -3.12114 D2 -0.00290 -0.00003 0.00000 -0.02694 -0.02964 -0.03254 D3 -0.02742 -0.00005 0.00000 0.11058 0.10841 0.08099 D4 3.12337 -0.00008 0.00000 0.04997 0.04621 -3.11360 D5 -0.31541 -0.00009 0.00000 0.04226 0.04129 -0.27412 D6 1.70284 -0.00005 0.00000 -0.00643 -0.00806 1.69478 D7 -2.46939 -0.00007 0.00000 -0.03068 -0.03225 -2.50164 D8 2.84053 -0.00005 0.00000 -0.03004 -0.02884 2.81170 D9 -1.42440 -0.00001 0.00000 -0.07874 -0.07819 -1.50259 D10 0.68655 -0.00003 0.00000 -0.10298 -0.10238 0.58418 D11 -0.73288 0.00002 0.00000 -0.12494 -0.12670 -0.85958 D12 1.37925 -0.00006 0.00000 -0.07430 -0.07403 1.30522 D13 -2.86625 -0.00010 0.00000 -0.01549 -0.01663 -2.88288 D14 2.40008 0.00004 0.00000 -0.06769 -0.07101 2.32907 D15 -1.77097 -0.00003 0.00000 -0.01705 -0.01834 -1.78932 D16 0.26671 -0.00007 0.00000 0.04175 0.03906 0.30577 D17 -2.68637 -0.00003 0.00000 0.06585 0.06882 -2.61755 D18 1.59238 0.00003 0.00000 0.00622 0.00654 1.59891 D19 -0.53551 0.00000 0.00000 -0.00579 -0.00405 -0.53956 D20 1.42831 0.00006 0.00000 0.02964 0.03152 1.45983 D21 -0.57613 0.00012 0.00000 -0.02998 -0.03077 -0.60690 D22 -2.70402 0.00008 0.00000 -0.04199 -0.04135 -2.74537 D23 -0.58702 0.00004 0.00000 0.00518 0.00634 -0.58068 D24 -2.59145 0.00010 0.00000 -0.05445 -0.05595 -2.64741 D25 1.56384 0.00007 0.00000 -0.06646 -0.06653 1.49731 D26 1.92814 0.00001 0.00000 0.01040 0.01003 1.93817 D27 -2.33736 0.00002 0.00000 0.01669 0.01624 -2.32112 D28 -0.18826 -0.00003 0.00000 0.01944 0.02052 -0.16774 D29 -2.21351 0.00008 0.00000 0.01427 0.01395 -2.19956 D30 -0.19582 0.00009 0.00000 0.02056 0.02016 -0.17566 D31 1.95328 0.00004 0.00000 0.02331 0.02443 1.97771 D32 -0.20194 0.00003 0.00000 -0.05735 -0.05652 -0.25846 D33 1.81575 0.00004 0.00000 -0.05106 -0.05032 1.76543 D34 -2.31833 -0.00001 0.00000 -0.04831 -0.04604 -2.36437 D35 0.80808 0.00005 0.00000 0.06461 0.06381 0.87189 D36 -1.29597 0.00000 0.00000 0.00445 0.00320 -1.29277 D37 2.95821 -0.00005 0.00000 -0.10913 -0.11052 2.84770 D38 -1.31356 0.00006 0.00000 0.08140 0.08170 -1.23187 D39 2.86557 0.00001 0.00000 0.02124 0.02109 2.88666 D40 0.83657 -0.00003 0.00000 -0.09234 -0.09262 0.74394 D41 2.95874 0.00014 0.00000 0.07963 0.07979 3.03853 D42 0.85469 0.00009 0.00000 0.01946 0.01918 0.87387 D43 -1.17432 0.00004 0.00000 -0.09412 -0.09453 -1.26885 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.294668 0.001800 NO RMS Displacement 0.087489 0.001200 NO Predicted change in Energy=-3.131157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118184 -2.660350 1.114537 2 1 0 -1.148989 -2.343448 1.018457 3 6 0 0.994314 -1.831241 0.932987 4 6 0 0.133275 -4.130037 1.562789 5 1 0 -0.794479 -4.589888 1.999793 6 1 0 0.316252 -4.717158 0.603297 7 6 0 1.461478 -4.225969 2.562886 8 1 0 1.983762 -5.210267 2.473347 9 1 0 1.212665 -4.137003 3.613682 10 6 0 2.513760 -3.195576 2.270293 11 1 0 2.525085 -2.489955 3.119241 12 1 0 3.498536 -3.676120 2.236113 13 6 0 2.353854 -2.426192 1.075218 14 1 0 2.584830 -3.014606 0.228709 15 1 0 3.003089 -1.542983 1.159834 16 1 0 0.978009 -0.771443 0.644964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082689 0.000000 3 C 1.399298 2.205314 0.000000 4 C 1.556965 2.265480 2.534266 0.000000 5 H 2.228041 2.476932 3.456587 1.123905 0.000000 6 H 2.163460 2.820246 2.982781 1.139656 1.788888 7 C 2.654092 3.569829 2.934201 1.665389 2.353477 8 H 3.573040 4.488817 3.843115 2.328157 2.885784 9 H 3.193334 3.940741 3.542646 2.317605 2.615028 10 C 2.923930 3.963451 2.441006 2.653392 3.600239 11 H 3.321858 4.234805 2.748976 3.291378 4.084408 12 H 3.920508 4.985798 3.372365 3.461847 4.395543 13 C 2.483414 3.504279 1.490820 2.841088 3.930448 14 H 2.866440 3.874991 2.103830 3.005674 4.127709 15 H 3.315555 4.230896 2.041991 3.884721 4.940717 16 H 2.233856 2.671108 1.098360 3.582755 4.422421 6 7 8 9 10 6 H 0.000000 7 C 2.322239 0.000000 8 H 2.553592 1.117873 0.000000 9 H 3.194143 1.083510 1.745523 0.000000 10 C 3.150100 1.501538 2.093109 2.093759 0.000000 11 H 4.021113 2.110577 2.847860 2.163257 1.103967 12 H 3.725155 2.135115 2.168968 2.708378 1.096300 13 C 3.102105 2.499737 3.137324 3.266953 1.430288 14 H 2.861022 2.859668 3.196968 3.821080 2.050821 15 H 4.195738 3.397577 4.026576 3.994486 2.050274 16 H 4.001041 3.980693 4.904863 4.493923 3.297976 11 12 13 14 15 11 H 0.000000 12 H 1.770455 0.000000 13 C 2.052173 2.054336 0.000000 14 H 2.938368 2.302636 1.056485 0.000000 15 H 2.228120 2.440107 1.099420 1.790981 0.000000 16 H 3.386558 4.161967 2.194598 2.790506 2.227401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439595 0.517333 -0.170051 2 1 0 2.440987 0.745547 -0.512613 3 6 0 0.371979 1.421824 -0.158685 4 6 0 1.157108 -0.949504 0.268958 5 1 0 1.959890 -1.647743 -0.093211 6 1 0 1.264857 -0.957122 1.403483 7 6 0 -0.380706 -1.414171 -0.170056 8 1 0 -0.808021 -2.169307 0.534794 9 1 0 -0.422718 -1.886918 -1.144089 10 6 0 -1.371719 -0.286206 -0.184431 11 1 0 -1.643759 -0.103721 -1.238678 12 1 0 -2.285776 -0.594050 0.336728 13 6 0 -0.943480 0.960758 0.370020 14 1 0 -0.911673 0.899686 1.424259 15 1 0 -1.637904 1.736685 0.017265 16 1 0 0.407453 2.476744 -0.462463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6499066 4.4495876 2.5412873 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0928221633 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.889040 -0.006009 -0.010514 0.457669 Ang= -54.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.348715251280E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0017 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 0.061129170 0.010946813 0.010601585 2 1 0.005724989 -0.000766745 -0.000285606 3 6 -0.072217144 -0.037921397 -0.001416731 4 6 0.027053562 0.018792191 0.005419423 5 1 0.017267551 0.008313346 0.001285101 6 1 0.003114409 0.007244913 0.018308566 7 6 -0.043764199 -0.022004049 -0.034421767 8 1 -0.015389900 -0.000631387 -0.004466314 9 1 -0.015119897 -0.001620153 0.004887017 10 6 0.014924445 -0.022311380 0.059245497 11 1 0.004245249 0.003347307 0.011128388 12 1 0.010788667 -0.005912773 0.005668436 13 6 -0.015662615 0.057603997 -0.040453057 14 1 0.008358849 -0.010795336 -0.029224519 15 1 0.017215318 0.006205603 -0.008952633 16 1 -0.007668456 -0.010490950 0.002676615 ------------------------------------------------------------------- Cartesian Forces: Max 0.072217144 RMS 0.024166885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087612571 RMS 0.016948695 Search for a local minimum. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 26 25 28 27 30 29 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99823. Iteration 1 RMS(Cart)= 0.08370537 RMS(Int)= 0.00538734 Iteration 2 RMS(Cart)= 0.00747520 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04599 -0.00565 0.00388 0.00000 0.00388 2.04987 R2 2.64429 -0.07145 -0.11731 0.00000 -0.11732 2.52698 R3 2.94224 -0.03221 -0.10808 0.00000 -0.10808 2.83415 R4 2.81724 0.01484 0.01786 0.00000 0.01786 2.83510 R5 2.07560 -0.01071 -0.02642 0.00000 -0.02642 2.04918 R6 2.12387 -0.01716 -0.03326 0.00000 -0.03326 2.09061 R7 2.15364 -0.01865 -0.05252 0.00000 -0.05252 2.10112 R8 3.14713 -0.06249 -0.23394 0.00000 -0.23394 2.91319 R9 2.11247 -0.00628 -0.02234 0.00000 -0.02234 2.09013 R10 2.04754 0.00808 0.04478 0.00000 0.04478 2.09231 R11 2.83750 0.02773 0.07228 0.00000 0.07228 2.90978 R12 2.08619 0.01074 0.00743 0.00000 0.00743 2.09362 R13 2.07171 0.01211 0.01732 0.00000 0.01732 2.08903 R14 2.70285 0.08761 0.20565 0.00000 0.20565 2.90851 R15 1.99647 0.03126 0.10119 0.00000 0.10119 2.09766 R16 2.07760 0.01446 0.01198 0.00000 0.01198 2.08958 A1 2.17973 -0.00964 -0.03066 0.00000 -0.03066 2.14908 A2 2.04385 -0.00841 -0.00777 0.00000 -0.00777 2.03608 A3 2.05811 0.01824 0.03983 0.00000 0.03983 2.09794 A4 2.06711 0.00250 0.02214 0.00000 0.02214 2.08926 A5 2.20674 -0.00920 -0.05385 0.00000 -0.05385 2.15288 A6 2.00824 0.00655 0.03277 0.00000 0.03277 2.04101 A7 1.94426 -0.00231 -0.00761 0.00000 -0.00761 1.93665 A8 1.84402 -0.00308 0.04123 0.00000 0.04123 1.88525 A9 1.93486 0.01837 0.03855 0.00000 0.03855 1.97341 A10 1.82255 0.00640 0.02527 0.00000 0.02527 1.84783 A11 1.98371 -0.01743 -0.07338 0.00000 -0.07338 1.91032 A12 1.92609 -0.00192 -0.02034 0.00000 -0.02033 1.90575 A13 1.95545 -0.00808 -0.05965 0.00000 -0.05965 1.89580 A14 1.97634 -0.00969 -0.07804 0.00000 -0.07804 1.89829 A15 1.98490 0.00056 0.02246 0.00000 0.02247 2.00736 A16 1.83099 0.00274 0.01775 0.00000 0.01776 1.84875 A17 1.83506 0.01100 0.07795 0.00000 0.07794 1.91300 A18 1.86875 0.00543 0.02531 0.00000 0.02531 1.89406 A19 1.87125 0.00347 0.02934 0.00000 0.02934 1.90059 A20 1.91218 0.00723 0.00020 0.00000 0.00020 1.91238 A21 2.04160 -0.02381 -0.04802 0.00000 -0.04802 1.99358 A22 1.87018 -0.00597 -0.01894 0.00000 -0.01894 1.85124 A23 1.87534 0.01053 0.01575 0.00000 0.01575 1.89109 A24 1.88616 0.00942 0.02330 0.00000 0.02330 1.90947 A25 1.97833 -0.01786 -0.04553 0.00000 -0.04552 1.93280 A26 1.92325 -0.00142 -0.01944 0.00000 -0.01944 1.90381 A27 1.79802 0.01312 0.14420 0.00000 0.14420 1.94222 A28 1.92351 0.00760 -0.00610 0.00000 -0.00610 1.91740 A29 1.87738 0.00716 0.03619 0.00000 0.03619 1.91358 A30 1.96058 -0.00882 -0.10826 0.00000 -0.10827 1.85231 D1 -3.12114 0.00933 -0.03250 0.00000 -0.03250 3.12954 D2 -0.03254 0.00581 0.02959 0.00000 0.02959 -0.00295 D3 0.08099 0.00569 -0.10822 0.00000 -0.10822 -0.02723 D4 -3.11360 0.00217 -0.04613 0.00000 -0.04613 3.12346 D5 -0.27412 -0.00008 -0.04122 0.00000 -0.04122 -0.31533 D6 1.69478 0.00466 0.00805 0.00000 0.00805 1.70283 D7 -2.50164 0.01041 0.03219 0.00000 0.03219 -2.46945 D8 2.81170 0.00314 0.02879 0.00000 0.02878 2.84048 D9 -1.50259 0.00788 0.07805 0.00000 0.07805 -1.42454 D10 0.58418 0.01363 0.10219 0.00000 0.10219 0.68637 D11 -0.85958 0.00349 0.12648 0.00000 0.12648 -0.73310 D12 1.30522 -0.00075 0.07390 0.00000 0.07390 1.37912 D13 -2.88288 -0.00442 0.01660 0.00000 0.01660 -2.86628 D14 2.32907 0.00708 0.07089 0.00000 0.07089 2.39996 D15 -1.78932 0.00283 0.01831 0.00000 0.01831 -1.77100 D16 0.30577 -0.00083 -0.03899 0.00000 -0.03899 0.26679 D17 -2.61755 -0.00706 -0.06870 0.00000 -0.06871 -2.68625 D18 1.59891 0.00183 -0.00652 0.00000 -0.00652 1.59239 D19 -0.53956 0.00177 0.00404 0.00000 0.00404 -0.53552 D20 1.45983 -0.00522 -0.03146 0.00000 -0.03147 1.42836 D21 -0.60690 0.00367 0.03071 0.00000 0.03072 -0.57618 D22 -2.74537 0.00362 0.04128 0.00000 0.04128 -2.70409 D23 -0.58068 -0.00088 -0.00633 0.00000 -0.00633 -0.58701 D24 -2.64741 0.00802 0.05585 0.00000 0.05585 -2.59155 D25 1.49731 0.00796 0.06642 0.00000 0.06642 1.56373 D26 1.93817 -0.00226 -0.01002 0.00000 -0.01002 1.92815 D27 -2.32112 -0.00367 -0.01621 0.00000 -0.01621 -2.33733 D28 -0.16774 -0.00291 -0.02048 0.00000 -0.02048 -0.18822 D29 -2.19956 -0.00432 -0.01393 0.00000 -0.01393 -2.21349 D30 -0.17566 -0.00573 -0.02012 0.00000 -0.02012 -0.19578 D31 1.97771 -0.00497 -0.02439 0.00000 -0.02439 1.95332 D32 -0.25846 0.00576 0.05642 0.00000 0.05642 -0.20204 D33 1.76543 0.00435 0.05023 0.00000 0.05023 1.81566 D34 -2.36437 0.00511 0.04596 0.00000 0.04595 -2.31842 D35 0.87189 -0.00973 -0.06369 0.00000 -0.06369 0.80820 D36 -1.29277 -0.00056 -0.00319 0.00000 -0.00319 -1.29596 D37 2.84770 0.00104 0.11032 0.00000 0.11032 2.95802 D38 -1.23187 -0.00659 -0.08155 0.00000 -0.08155 -1.31342 D39 2.88666 0.00257 -0.02105 0.00000 -0.02105 2.86561 D40 0.74394 0.00417 0.09246 0.00000 0.09246 0.83640 D41 3.03853 -0.00973 -0.07965 0.00000 -0.07965 2.95888 D42 0.87387 -0.00056 -0.01915 0.00000 -0.01915 0.85472 D43 -1.26885 0.00103 0.09437 0.00000 0.09437 -1.17448 Item Value Threshold Converged? Maximum Force 0.087613 0.000450 NO RMS Force 0.016949 0.000300 NO Maximum Displacement 0.293850 0.001800 NO RMS Displacement 0.087334 0.001200 NO Predicted change in Energy=-3.332317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059497 -2.676323 1.171068 2 1 0 -1.098785 -2.374198 1.098489 3 6 0 0.960895 -1.855350 0.900970 4 6 0 0.201735 -4.095690 1.579068 5 1 0 -0.691902 -4.541549 2.055021 6 1 0 0.384093 -4.690413 0.657498 7 6 0 1.411998 -4.239855 2.522992 8 1 0 1.830323 -5.257271 2.408044 9 1 0 1.057167 -4.173738 3.569714 10 6 0 2.525948 -3.196892 2.317335 11 1 0 2.543509 -2.513963 3.189538 12 1 0 3.508921 -3.702527 2.304795 13 6 0 2.370311 -2.349867 1.041717 14 1 0 2.632090 -2.958177 0.150873 15 1 0 3.089890 -1.510544 1.062819 16 1 0 0.830560 -0.825878 0.586206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 C 1.337218 2.133190 0.000000 4 C 1.499769 2.210394 2.460745 0.000000 5 H 2.158791 2.403730 3.358458 1.106304 0.000000 6 H 2.125343 2.785364 2.903371 1.111864 1.770027 7 C 2.537249 3.437138 2.918958 1.541595 2.176330 8 H 3.429697 4.313551 3.821027 2.165357 2.645468 9 H 3.040180 3.740779 3.536437 2.168070 2.342822 10 C 2.875665 3.911662 2.501043 2.599008 3.497352 11 H 3.297912 4.202182 2.859368 3.252596 3.983229 12 H 3.882272 4.944753 3.446045 3.408626 4.291067 13 C 2.455050 3.469646 1.500270 2.835377 3.899667 14 H 2.892210 3.893384 2.138169 3.039786 4.145089 15 H 3.359970 4.276935 2.162800 3.910362 4.947060 16 H 2.135044 2.526283 1.084378 3.474603 4.275689 6 7 8 9 10 6 H 0.000000 7 C 2.177076 0.000000 8 H 2.340368 1.106049 0.000000 9 H 3.033312 1.107205 1.766718 0.000000 10 C 3.094060 1.539789 2.176530 2.163331 0.000000 11 H 3.976335 2.168710 2.940256 2.260221 1.107899 12 H 3.667977 2.175641 2.290323 2.798778 1.105468 13 C 3.093678 2.585458 3.257520 3.382547 1.539115 14 H 2.882846 2.959438 3.320163 3.955559 2.182157 15 H 4.194900 3.520876 4.175416 4.184387 2.176146 16 H 3.890893 3.967928 4.894473 4.490082 3.390111 11 12 13 14 15 11 H 0.000000 12 H 1.768467 0.000000 13 C 2.161033 2.172899 0.000000 14 H 3.072240 2.441776 1.110033 0.000000 15 H 2.414191 2.553993 1.105759 1.771120 0.000000 16 H 3.544173 4.289787 2.213789 2.825195 2.408423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.414674 1.397803 -0.184367 2 1 0 0.838481 2.333366 -0.533332 3 6 0 -0.900769 1.160544 -0.146034 4 6 0 1.383594 0.354106 0.285951 5 1 0 2.403910 0.564943 -0.086083 6 1 0 1.445124 0.416530 1.394355 7 6 0 0.974715 -1.076006 -0.119156 8 1 0 1.411015 -1.787147 0.606976 9 1 0 1.438440 -1.315938 -1.095523 10 6 0 -0.542840 -1.313434 -0.226890 11 1 0 -0.808724 -1.457190 -1.292760 12 1 0 -0.807213 -2.257234 0.284390 13 6 0 -1.402794 -0.168211 0.336865 14 1 0 -1.373636 -0.185707 1.446377 15 1 0 -2.460551 -0.324187 0.054864 16 1 0 -1.646313 1.883756 -0.457486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6244019 4.5868569 2.5780110 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4628585930 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000021 0.000682 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.889352 0.006005 0.010492 -0.457063 Ang= 54.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.180997263902E-02 A.U. after 6 cycles NFock= 5 Conv=0.54D-08 -V/T= 0.9999 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 -0.000244711 -0.000068849 0.000221896 2 1 -0.000096516 -0.000051153 -0.000081227 3 6 0.000339968 0.000578380 0.000040587 4 6 0.000122116 -0.000354503 -0.000092750 5 1 -0.000009883 0.000163369 0.000082022 6 1 -0.000063514 -0.000157098 0.000106305 7 6 -0.000312741 0.000057822 -0.000329798 8 1 0.000066129 -0.000023652 0.000060609 9 1 -0.000116890 -0.000103409 0.000018813 10 6 0.000031516 0.000047520 -0.000081147 11 1 0.000014737 -0.000053367 0.000090901 12 1 0.000083750 0.000184649 -0.000060924 13 6 0.000260798 -0.000181502 0.000220582 14 1 0.000014692 -0.000116837 0.000007301 15 1 -0.000038797 0.000132076 -0.000184973 16 1 -0.000050655 -0.000053445 -0.000018195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578380 RMS 0.000166991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506700 RMS 0.000098796 Search for a local minimum. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 26 25 28 27 30 31 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00263 0.00000 0.00515 0.01375 0.01534 Eigenvalues --- 0.01879 0.02934 0.03145 0.03745 0.04679 Eigenvalues --- 0.04970 0.05043 0.05845 0.07452 0.08679 Eigenvalues --- 0.08767 0.09197 0.10010 0.10167 0.11120 Eigenvalues --- 0.12352 0.14978 0.15937 0.18508 0.20215 Eigenvalues --- 0.21311 0.26923 0.29195 0.31453 0.31807 Eigenvalues --- 0.35442 0.36629 0.36955 0.37078 0.37208 Eigenvalues --- 0.37262 0.38087 0.38180 0.42187 0.48742 Eigenvalues --- 0.52613 0.74497 RFO step: Lambda=-2.63872116D-03 EMin=-2.63369947D-03 I= 1 Eig= -2.63D-03 Dot1= 6.90D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.90D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.01D-05. Quartic linear search produced a step of -0.01261. Iteration 1 RMS(Cart)= 0.06239284 RMS(Int)= 0.00315431 Iteration 2 RMS(Cart)= 0.00359717 RMS(Int)= 0.00116806 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00116803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00008 0.00000 0.00759 0.00759 2.05746 R2 2.52698 0.00051 0.00000 0.00959 0.00887 2.53584 R3 2.83415 0.00017 0.00000 -0.00353 -0.00309 2.83107 R4 2.83510 0.00015 0.00000 -0.00063 -0.00170 2.83339 R5 2.04918 -0.00004 0.00000 -0.01518 -0.01519 2.03399 R6 2.09061 -0.00002 0.00000 -0.00017 -0.00018 2.09044 R7 2.10112 -0.00001 0.00000 0.02320 0.02320 2.12432 R8 2.91319 -0.00021 -0.00001 0.00561 0.00624 2.91943 R9 2.09013 0.00004 0.00000 -0.00401 -0.00401 2.08612 R10 2.09231 0.00005 0.00000 0.00541 0.00541 2.09773 R11 2.90978 0.00033 0.00000 -0.02497 -0.02441 2.88537 R12 2.09362 0.00004 0.00000 -0.00083 -0.00083 2.09279 R13 2.08903 -0.00001 0.00000 -0.00487 -0.00487 2.08416 R14 2.90851 -0.00008 0.00000 -0.03177 -0.03172 2.87679 R15 2.09766 0.00006 0.00000 0.01331 0.01331 2.11097 R16 2.08958 0.00007 0.00000 0.00398 0.00398 2.09356 A1 2.14908 0.00003 0.00000 -0.00753 -0.00683 2.14224 A2 2.03608 -0.00008 0.00000 -0.00326 -0.00257 2.03351 A3 2.09794 0.00004 0.00000 0.00978 0.00567 2.10361 A4 2.08926 -0.00004 0.00000 0.00661 0.00193 2.09118 A5 2.15288 -0.00004 0.00000 -0.03112 -0.02896 2.12393 A6 2.04101 0.00008 0.00000 0.02426 0.02638 2.06739 A7 1.93665 -0.00003 0.00000 -0.02814 -0.02757 1.90909 A8 1.88525 0.00014 0.00000 0.04059 0.04123 1.92648 A9 1.97341 -0.00014 0.00000 -0.00655 -0.00831 1.96510 A10 1.84783 -0.00001 0.00000 -0.00299 -0.00296 1.84487 A11 1.91032 0.00006 0.00000 0.01040 0.01063 1.92096 A12 1.90575 -0.00002 0.00000 -0.01266 -0.01224 1.89351 A13 1.89580 -0.00001 0.00000 0.02863 0.02915 1.92495 A14 1.89829 -0.00011 0.00000 -0.03308 -0.03320 1.86509 A15 2.00736 0.00016 0.00000 0.01917 0.01808 2.02544 A16 1.84875 -0.00001 0.00000 -0.02395 -0.02381 1.82494 A17 1.91300 -0.00005 0.00000 -0.00282 -0.00329 1.90971 A18 1.89406 0.00001 0.00000 0.00796 0.00837 1.90243 A19 1.90059 -0.00006 0.00000 -0.01180 -0.01257 1.88802 A20 1.91238 0.00013 0.00000 0.02780 0.02916 1.94154 A21 1.99358 0.00002 0.00000 0.01334 0.01227 2.00586 A22 1.85124 -0.00003 0.00000 -0.01921 -0.01917 1.83207 A23 1.89109 0.00006 0.00000 0.02093 0.02178 1.91287 A24 1.90947 -0.00012 0.00000 -0.03353 -0.03384 1.87562 A25 1.93280 -0.00007 0.00000 0.05542 0.05036 1.98317 A26 1.90381 0.00011 0.00000 -0.00139 -0.00115 1.90266 A27 1.94222 -0.00014 0.00000 0.03615 0.03432 1.97654 A28 1.91740 -0.00008 0.00000 -0.01317 -0.01217 1.90523 A29 1.91358 0.00021 0.00000 0.03503 0.03215 1.94573 A30 1.85231 -0.00002 0.00000 -0.11995 -0.11967 1.73264 D1 3.12954 0.00001 0.00000 -0.09750 -0.09697 3.03257 D2 -0.00295 -0.00002 0.00000 -0.06517 -0.06569 -0.06864 D3 -0.02723 -0.00004 0.00000 -0.17969 -0.17899 -0.20621 D4 3.12346 -0.00008 0.00000 -0.14736 -0.14771 2.97575 D5 -0.31533 -0.00010 0.00000 -0.04467 -0.04465 -0.35998 D6 1.70283 -0.00004 0.00000 -0.04000 -0.04001 1.66282 D7 -2.46945 -0.00005 0.00000 -0.03202 -0.03209 -2.50154 D8 2.84048 -0.00005 0.00000 0.03239 0.03247 2.87296 D9 -1.42454 0.00001 0.00000 0.03705 0.03711 -1.38743 D10 0.68637 0.00000 0.00000 0.04503 0.04503 0.73140 D11 -0.73310 0.00002 0.00000 0.19061 0.19110 -0.54201 D12 1.37912 -0.00006 0.00000 0.20835 0.20791 1.58703 D13 -2.86628 -0.00010 0.00000 0.08207 0.08097 -2.78531 D14 2.39996 0.00005 0.00000 0.16004 0.16055 2.56051 D15 -1.77100 -0.00003 0.00000 0.17777 0.17736 -1.59364 D16 0.26679 -0.00007 0.00000 0.05149 0.05042 0.31721 D17 -2.68625 -0.00004 0.00000 0.01701 0.01663 -2.66962 D18 1.59239 0.00004 0.00000 0.04760 0.04740 1.63979 D19 -0.53552 0.00000 0.00000 0.04919 0.04963 -0.48589 D20 1.42836 0.00005 0.00000 0.05050 0.05032 1.47868 D21 -0.57618 0.00012 0.00000 0.08109 0.08109 -0.49509 D22 -2.70409 0.00009 0.00000 0.08267 0.08332 -2.62077 D23 -0.58701 0.00004 0.00000 0.05537 0.05488 -0.53213 D24 -2.59155 0.00012 0.00000 0.08596 0.08565 -2.50590 D25 1.56373 0.00008 0.00000 0.08754 0.08788 1.65161 D26 1.92815 0.00001 0.00000 0.01194 0.01103 1.93918 D27 -2.33733 0.00002 0.00000 -0.00233 -0.00318 -2.34051 D28 -0.18822 -0.00003 0.00000 -0.01532 -0.01610 -0.20432 D29 -2.21349 0.00007 0.00000 0.06135 0.06098 -2.15251 D30 -0.19578 0.00008 0.00000 0.04708 0.04677 -0.14902 D31 1.95332 0.00003 0.00000 0.03409 0.03385 1.98717 D32 -0.20204 0.00004 0.00000 0.03572 0.03549 -0.16655 D33 1.81566 0.00005 0.00000 0.02145 0.02128 1.83694 D34 -2.31842 0.00000 0.00000 0.00846 0.00836 -2.31006 D35 0.80820 0.00003 0.00000 -0.08258 -0.08495 0.72325 D36 -1.29596 0.00000 0.00000 -0.10788 -0.10839 -1.40435 D37 2.95802 -0.00005 0.00000 0.02448 0.02420 2.98222 D38 -1.31342 0.00005 0.00000 -0.09164 -0.09345 -1.40687 D39 2.86561 0.00002 0.00000 -0.11694 -0.11690 2.74871 D40 0.83640 -0.00003 0.00000 0.01543 0.01570 0.85210 D41 2.95888 0.00012 0.00000 -0.06240 -0.06432 2.89456 D42 0.85472 0.00009 0.00000 -0.08770 -0.08777 0.76695 D43 -1.17448 0.00004 0.00000 0.04466 0.04483 -1.12965 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.316739 0.001800 NO RMS Displacement 0.062387 0.001200 NO Predicted change in Energy=-5.594958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063679 -2.664371 1.200394 2 1 0 -1.103564 -2.348574 1.134729 3 6 0 0.959381 -1.871302 0.846688 4 6 0 0.178872 -4.089438 1.593797 5 1 0 -0.717495 -4.486493 2.106220 6 1 0 0.315748 -4.729901 0.680141 7 6 0 1.421526 -4.252497 2.497085 8 1 0 1.851975 -5.261980 2.377458 9 1 0 1.062239 -4.224923 3.547040 10 6 0 2.520800 -3.207676 2.320209 11 1 0 2.551615 -2.580808 3.232651 12 1 0 3.515917 -3.680003 2.265316 13 6 0 2.369094 -2.317968 1.094284 14 1 0 2.740314 -2.866640 0.194834 15 1 0 3.096677 -1.482605 1.106707 16 1 0 0.797839 -0.897057 0.418595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088761 0.000000 3 C 1.341909 2.136938 0.000000 4 C 1.498136 2.210428 2.467285 0.000000 5 H 2.137317 2.379820 3.352248 1.106211 0.000000 6 H 2.163571 2.809237 2.934892 1.124141 1.777790 7 C 2.531676 3.443402 2.933850 1.544897 2.186994 8 H 3.435518 4.332150 3.825791 2.188208 2.697615 9 H 3.034759 3.745749 3.583576 2.147988 2.304742 10 C 2.868570 3.908892 2.528871 2.605726 3.488226 11 H 3.313127 4.220847 2.954899 3.254492 3.948109 12 H 3.870281 4.938678 3.437991 3.428476 4.312484 13 C 2.459601 3.473028 1.499368 2.860890 3.905579 14 H 2.985706 3.990889 2.141806 3.164383 4.270101 15 H 3.375381 4.288673 2.187859 3.942895 4.956842 16 H 2.115850 2.497015 1.076342 3.457675 4.245982 6 7 8 9 10 6 H 0.000000 7 C 2.179895 0.000000 8 H 2.350316 1.103926 0.000000 9 H 3.005222 1.110069 1.751312 0.000000 10 C 3.141535 1.526872 2.161197 2.160395 0.000000 11 H 4.016591 2.147720 2.899920 2.240580 1.107458 12 H 3.722385 2.183562 2.298681 2.821399 1.102890 13 C 3.194552 2.570630 3.252869 3.370514 1.522330 14 H 3.096092 2.993353 3.360156 3.987249 2.163727 15 H 4.296563 3.523008 4.177053 4.196960 2.186342 16 H 3.871887 3.996008 4.899071 4.575125 3.453069 11 12 13 14 15 11 H 0.000000 12 H 1.753238 0.000000 13 C 2.162178 2.131117 0.000000 14 H 3.057064 2.355847 1.117075 0.000000 15 H 2.454135 2.519265 1.107864 1.695306 0.000000 16 H 3.718825 4.306172 2.223597 2.775345 2.470025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.593869 1.324114 -0.208960 2 1 0 1.130726 2.200757 -0.567684 3 6 0 -0.742634 1.288203 -0.094114 4 6 0 1.430343 0.179667 0.275772 5 1 0 2.449114 0.264715 -0.146810 6 1 0 1.558235 0.233194 1.391331 7 6 0 0.821090 -1.194155 -0.082180 8 1 0 1.142200 -1.957314 0.647978 9 1 0 1.283874 -1.511959 -1.039826 10 6 0 -0.698390 -1.236837 -0.226043 11 1 0 -0.939704 -1.405035 -1.293722 12 1 0 -1.125601 -2.105254 0.302830 13 6 0 -1.425176 0.004481 0.272353 14 1 0 -1.524834 -0.050377 1.383621 15 1 0 -2.497780 -0.014914 -0.004248 16 1 0 -1.350840 2.153343 -0.294438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6111222 4.5931179 2.5502510 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3150761856 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997885 0.000196 0.003455 0.064915 Ang= 7.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.148339790022E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0001 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 0.002865418 -0.001379741 -0.011060773 2 1 0.001768672 -0.000830599 -0.000521275 3 6 -0.002271738 -0.004736093 0.010896732 4 6 0.003451520 -0.002576101 0.001323161 5 1 0.000952491 -0.002208113 0.000833626 6 1 -0.001637484 0.006852628 0.003927106 7 6 -0.007556821 -0.005502453 0.003979927 8 1 -0.001084673 -0.001336126 -0.002610644 9 1 0.001415176 0.000645759 0.000889755 10 6 0.002754484 0.004561957 0.004839796 11 1 -0.000205431 0.002439825 0.000321785 12 1 0.001465236 -0.004087006 0.001646988 13 6 0.004248617 0.002523615 -0.019936949 14 1 -0.004110215 -0.003144218 -0.000558724 15 1 -0.004445053 0.003701372 0.005752468 16 1 0.002389800 0.005075294 0.000277021 ------------------------------------------------------------------- Cartesian Forces: Max 0.019936949 RMS 0.004825063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008590542 RMS 0.002288927 Search for a local minimum. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 26 25 28 27 30 32 31 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98999. Iteration 1 RMS(Cart)= 0.06125525 RMS(Int)= 0.00279314 Iteration 2 RMS(Cart)= 0.00346672 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00001156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 -0.00190 -0.00752 0.00000 -0.00752 2.04994 R2 2.53584 -0.00367 -0.00878 0.00000 -0.00877 2.52707 R3 2.83107 0.00050 0.00305 0.00000 0.00305 2.83412 R4 2.83339 -0.00492 0.00169 0.00000 0.00170 2.83509 R5 2.03399 0.00413 0.01503 0.00000 0.01503 2.04902 R6 2.09044 0.00041 0.00017 0.00000 0.00017 2.09061 R7 2.12432 -0.00730 -0.02297 0.00000 -0.02297 2.10135 R8 2.91943 -0.00270 -0.00618 0.00000 -0.00618 2.91325 R9 2.08612 0.00108 0.00397 0.00000 0.00397 2.09009 R10 2.09773 0.00040 -0.00536 0.00000 -0.00536 2.09237 R11 2.88537 0.00643 0.02417 0.00000 0.02416 2.90953 R12 2.09279 0.00164 0.00082 0.00000 0.00082 2.09362 R13 2.08416 0.00299 0.00482 0.00000 0.00482 2.08898 R14 2.87679 0.00859 0.03140 0.00000 0.03140 2.90819 R15 2.11097 0.00063 -0.01317 0.00000 -0.01317 2.09779 R16 2.09356 -0.00006 -0.00394 0.00000 -0.00394 2.08962 A1 2.14224 -0.00101 0.00677 0.00000 0.00676 2.14900 A2 2.03351 -0.00088 0.00255 0.00000 0.00254 2.03605 A3 2.10361 0.00205 -0.00562 0.00000 -0.00558 2.09803 A4 2.09118 0.00075 -0.00191 0.00000 -0.00186 2.08933 A5 2.12393 0.00274 0.02867 0.00000 0.02865 2.15257 A6 2.06739 -0.00345 -0.02612 0.00000 -0.02614 2.04125 A7 1.90909 0.00151 0.02729 0.00000 0.02728 1.93637 A8 1.92648 -0.00327 -0.04082 0.00000 -0.04082 1.88566 A9 1.96510 0.00187 0.00823 0.00000 0.00824 1.97334 A10 1.84487 0.00036 0.00293 0.00000 0.00293 1.84780 A11 1.92096 -0.00221 -0.01053 0.00000 -0.01053 1.91043 A12 1.89351 0.00160 0.01212 0.00000 0.01212 1.90563 A13 1.92495 -0.00067 -0.02886 0.00000 -0.02886 1.89609 A14 1.86509 0.00188 0.03287 0.00000 0.03287 1.89796 A15 2.02544 -0.00282 -0.01790 0.00000 -0.01789 2.00756 A16 1.82494 0.00011 0.02357 0.00000 0.02357 1.84851 A17 1.90971 0.00174 0.00325 0.00000 0.00326 1.91297 A18 1.90243 0.00005 -0.00829 0.00000 -0.00829 1.89414 A19 1.88802 0.00099 0.01244 0.00000 0.01245 1.90047 A20 1.94154 -0.00202 -0.02887 0.00000 -0.02888 1.91266 A21 2.00586 -0.00056 -0.01215 0.00000 -0.01214 1.99372 A22 1.83207 0.00020 0.01897 0.00000 0.01897 1.85105 A23 1.91287 -0.00089 -0.02156 0.00000 -0.02157 1.89130 A24 1.87562 0.00231 0.03351 0.00000 0.03351 1.90913 A25 1.98317 -0.00136 -0.04986 0.00000 -0.04981 1.93336 A26 1.90266 -0.00103 0.00114 0.00000 0.00114 1.90380 A27 1.97654 -0.00094 -0.03397 0.00000 -0.03395 1.94258 A28 1.90523 0.00162 0.01205 0.00000 0.01204 1.91727 A29 1.94573 -0.00116 -0.03183 0.00000 -0.03180 1.91393 A30 1.73264 0.00363 0.11847 0.00000 0.11847 1.85111 D1 3.03257 0.00221 0.09600 0.00000 0.09599 3.12857 D2 -0.06864 0.00077 0.06504 0.00000 0.06504 -0.00360 D3 -0.20621 0.00416 0.17719 0.00000 0.17719 -0.02903 D4 2.97575 0.00273 0.14623 0.00000 0.14624 3.12199 D5 -0.35998 0.00069 0.04420 0.00000 0.04420 -0.31578 D6 1.66282 0.00014 0.03961 0.00000 0.03961 1.70243 D7 -2.50154 0.00115 0.03177 0.00000 0.03177 -2.46977 D8 2.87296 -0.00113 -0.03215 0.00000 -0.03215 2.84081 D9 -1.38743 -0.00168 -0.03674 0.00000 -0.03674 -1.42417 D10 0.73140 -0.00067 -0.04458 0.00000 -0.04458 0.68682 D11 -0.54201 -0.00303 -0.18918 0.00000 -0.18919 -0.73120 D12 1.58703 -0.00262 -0.20583 0.00000 -0.20582 1.38120 D13 -2.78531 0.00067 -0.08016 0.00000 -0.08015 -2.86546 D14 2.56051 -0.00150 -0.15894 0.00000 -0.15895 2.40157 D15 -1.59364 -0.00109 -0.17559 0.00000 -0.17558 -1.76922 D16 0.31721 0.00220 -0.04991 0.00000 -0.04990 0.26730 D17 -2.66962 0.00107 -0.01647 0.00000 -0.01646 -2.68608 D18 1.63979 0.00027 -0.04693 0.00000 -0.04693 1.59286 D19 -0.48589 0.00064 -0.04914 0.00000 -0.04914 -0.53503 D20 1.47868 -0.00057 -0.04982 0.00000 -0.04982 1.42887 D21 -0.49509 -0.00137 -0.08028 0.00000 -0.08028 -0.57537 D22 -2.62077 -0.00101 -0.08249 0.00000 -0.08250 -2.70326 D23 -0.53213 -0.00071 -0.05433 0.00000 -0.05433 -0.58645 D24 -2.50590 -0.00151 -0.08479 0.00000 -0.08479 -2.59069 D25 1.65161 -0.00115 -0.08700 0.00000 -0.08700 1.56460 D26 1.93918 -0.00017 -0.01092 0.00000 -0.01091 1.92827 D27 -2.34051 -0.00045 0.00315 0.00000 0.00316 -2.33735 D28 -0.20432 0.00061 0.01594 0.00000 0.01594 -0.18838 D29 -2.15251 -0.00180 -0.06037 0.00000 -0.06037 -2.21287 D30 -0.14902 -0.00208 -0.04630 0.00000 -0.04630 -0.19531 D31 1.98717 -0.00102 -0.03351 0.00000 -0.03351 1.95366 D32 -0.16655 -0.00073 -0.03513 0.00000 -0.03513 -0.20168 D33 1.83694 -0.00100 -0.02106 0.00000 -0.02106 1.81588 D34 -2.31006 0.00005 -0.00827 0.00000 -0.00827 -2.31833 D35 0.72325 0.00076 0.08410 0.00000 0.08412 0.80737 D36 -1.40435 0.00183 0.10731 0.00000 0.10731 -1.29704 D37 2.98222 -0.00276 -0.02396 0.00000 -0.02396 2.95827 D38 -1.40687 0.00054 0.09251 0.00000 0.09253 -1.31434 D39 2.74871 0.00160 0.11573 0.00000 0.11573 2.86444 D40 0.85210 -0.00298 -0.01554 0.00000 -0.01554 0.83656 D41 2.89456 -0.00047 0.06368 0.00000 0.06370 2.95825 D42 0.76695 0.00060 0.08689 0.00000 0.08689 0.85384 D43 -1.12965 -0.00399 -0.04438 0.00000 -0.04438 -1.17404 Item Value Threshold Converged? Maximum Force 0.008591 0.000450 NO RMS Force 0.002289 0.000300 NO Maximum Displacement 0.313488 0.001800 NO RMS Displacement 0.061759 0.001200 NO Predicted change in Energy=-3.938815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059553 -2.676202 1.171367 2 1 0 -1.098853 -2.373953 1.098864 3 6 0 0.960867 -1.855463 0.900418 4 6 0 0.201502 -4.095625 1.579215 5 1 0 -0.692183 -4.540997 2.055534 6 1 0 0.383409 -4.690806 0.657704 7 6 0 1.412094 -4.239998 2.522735 8 1 0 1.830529 -5.257339 2.407729 9 1 0 1.057220 -4.174272 3.569497 10 6 0 2.525904 -3.197021 2.317378 11 1 0 2.543607 -2.514648 3.190008 12 1 0 3.508995 -3.702359 2.304397 13 6 0 2.370327 -2.349531 1.042264 14 1 0 2.633204 -2.957288 0.151278 15 1 0 3.089997 -1.510256 1.063272 16 1 0 0.830192 -0.826478 0.584486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084783 0.000000 3 C 1.337268 2.133227 0.000000 4 C 1.499750 2.210388 2.460839 0.000000 5 H 2.158571 2.403472 3.358416 1.106303 0.000000 6 H 2.125722 2.785593 2.903711 1.111987 1.770104 7 C 2.537203 3.437206 2.919165 1.541625 2.176432 8 H 3.429762 4.313736 3.821133 2.165582 2.645990 9 H 3.040135 3.740832 3.536968 2.167870 2.342431 10 C 2.875619 3.911659 2.501378 2.599081 3.497272 11 H 3.298098 4.202403 2.860387 3.252629 3.982895 12 H 3.882176 4.944717 3.446032 3.408821 4.291287 13 C 2.455137 3.469727 1.500266 2.835659 3.899769 14 H 2.893188 3.894412 2.138209 3.041052 4.146387 15 H 3.360176 4.277113 2.163072 3.910720 4.947206 16 H 2.134844 2.525961 1.084297 3.474488 4.275425 6 7 8 9 10 6 H 0.000000 7 C 2.177100 0.000000 8 H 2.340450 1.106028 0.000000 9 H 3.033046 1.107233 1.766564 0.000000 10 C 3.094543 1.539657 2.176378 2.163297 0.000000 11 H 3.976768 2.168503 2.939863 2.260023 1.107894 12 H 3.668503 2.175712 2.290390 2.798996 1.105442 13 C 3.094721 2.585318 3.257487 3.382430 1.538947 14 H 2.884984 2.959774 3.320556 3.955881 2.181966 15 H 4.195950 3.520920 4.175458 4.184533 2.176272 16 H 3.890759 3.968317 4.894632 4.491053 3.390845 11 12 13 14 15 11 H 0.000000 12 H 1.768315 0.000000 13 C 2.161040 2.172484 0.000000 14 H 3.072107 2.440914 1.110104 0.000000 15 H 2.414612 2.553677 1.105780 1.770394 0.000000 16 H 3.546048 4.290078 2.213881 2.824690 2.409047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.416165 1.397303 -0.184596 2 1 0 0.840908 2.332456 -0.533646 3 6 0 -0.899609 1.161725 -0.145512 4 6 0 1.384078 0.352760 0.285856 5 1 0 2.404413 0.562610 -0.086685 6 1 0 1.446248 0.415183 1.394347 7 6 0 0.973551 -1.077043 -0.118790 8 1 0 1.408928 -1.788676 0.607380 9 1 0 1.437394 -1.317603 -1.094979 10 6 0 -0.544085 -1.312921 -0.226895 11 1 0 -0.809638 -1.456945 -1.292807 12 1 0 -0.809883 -2.256184 0.284581 13 6 0 -1.403104 -0.166900 0.336203 14 1 0 -1.375159 -0.184934 1.445808 15 1 0 -2.461058 -0.321800 0.054267 16 1 0 -1.644130 1.886346 -0.455857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6242435 4.5868551 2.5776696 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4608615497 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000037 0.000518 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997918 -0.000200 -0.003417 -0.064399 Ang= -7.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.181031676931E-02 A.U. after 7 cycles NFock= 6 Conv=0.65D-08 -V/T= 0.9999 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 -0.000198274 -0.000074582 0.000107728 2 1 -0.000077326 -0.000058257 -0.000085909 3 6 0.000313164 0.000510755 0.000148923 4 6 0.000156427 -0.000375300 -0.000080971 5 1 0.000000539 0.000139674 0.000089416 6 1 -0.000082871 -0.000087263 0.000146804 7 6 -0.000384626 0.000005827 -0.000285365 8 1 0.000054794 -0.000036461 0.000034042 9 1 -0.000101867 -0.000095862 0.000027188 10 6 0.000057025 0.000100361 -0.000037828 11 1 0.000011796 -0.000029019 0.000091619 12 1 0.000096392 0.000144387 -0.000043119 13 6 0.000294705 -0.000161911 0.000011868 14 1 -0.000030785 -0.000143671 0.000007775 15 1 -0.000084591 0.000164927 -0.000122036 16 1 -0.000024503 -0.000003604 -0.000010135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510755 RMS 0.000157184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453968 RMS 0.000093619 Search for a local minimum. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 26 25 28 27 29 32 31 33 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02986 0.00000 0.00526 0.00966 0.01528 Eigenvalues --- 0.02256 0.03040 0.03361 0.03474 0.03791 Eigenvalues --- 0.04726 0.04954 0.05083 0.05862 0.07630 Eigenvalues --- 0.08763 0.08903 0.09383 0.09746 0.10346 Eigenvalues --- 0.11210 0.12456 0.15277 0.16159 0.19214 Eigenvalues --- 0.20641 0.21334 0.27713 0.31018 0.31897 Eigenvalues --- 0.34769 0.35827 0.36892 0.36974 0.37195 Eigenvalues --- 0.37337 0.37728 0.39144 0.43036 0.46683 Eigenvalues --- 0.49085 0.72974 RFO step: Lambda=-2.98632232D-02 EMin=-2.98626897D-02 I= 1 Eig= -2.99D-02 Dot1= 7.56D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.56D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.42D-05. Quartic linear search produced a step of -0.00254. Iteration 1 RMS(Cart)= 0.09264825 RMS(Int)= 0.00868729 Iteration 2 RMS(Cart)= 0.01211537 RMS(Int)= 0.00170066 Iteration 3 RMS(Cart)= 0.00003169 RMS(Int)= 0.00170053 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00170053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04994 0.00006 0.00000 0.01503 0.01503 2.06498 R2 2.52707 0.00045 0.00000 -0.14007 -0.13815 2.38892 R3 2.83412 0.00017 0.00000 -0.11078 -0.11034 2.72377 R4 2.83509 0.00009 0.00000 -0.01744 -0.01568 2.81941 R5 2.04902 0.00000 0.00000 -0.06423 -0.06423 1.98480 R6 2.09061 -0.00002 0.00000 -0.06303 -0.06303 2.02758 R7 2.10135 -0.00009 0.00000 -0.04221 -0.04221 2.05914 R8 2.91325 -0.00024 0.00000 -0.27253 -0.27446 2.63879 R9 2.09009 0.00005 0.00000 0.01801 0.01801 2.10810 R10 2.09237 0.00005 0.00000 0.04264 0.04264 2.13501 R11 2.90953 0.00038 0.00000 0.16589 0.16381 3.07334 R12 2.09362 0.00005 0.00000 0.06572 0.06572 2.15933 R13 2.08898 0.00002 0.00000 0.04876 0.04876 2.13775 R14 2.90819 -0.00001 0.00000 0.17200 0.17227 3.08045 R15 2.09779 0.00007 0.00000 0.11652 0.11652 2.21431 R16 2.08962 0.00007 0.00000 0.08525 0.08525 2.17487 A1 2.14900 0.00002 0.00000 -0.06071 -0.06142 2.08758 A2 2.03605 -0.00008 0.00000 -0.00452 -0.00528 2.03076 A3 2.09803 0.00006 0.00000 0.06533 0.06676 2.16480 A4 2.08933 -0.00003 0.00000 0.06074 0.06293 2.15226 A5 2.15257 -0.00001 0.00000 -0.05493 -0.05666 2.09592 A6 2.04125 0.00004 0.00000 -0.00633 -0.00869 2.03256 A7 1.93637 -0.00001 0.00000 -0.00872 -0.00840 1.92797 A8 1.88566 0.00011 0.00000 0.02804 0.02625 1.91191 A9 1.97334 -0.00012 0.00000 0.03025 0.03244 2.00578 A10 1.84780 -0.00001 0.00000 0.00515 0.00509 1.85288 A11 1.91043 0.00004 0.00000 -0.05003 -0.04959 1.86084 A12 1.90563 0.00000 0.00000 -0.00499 -0.00786 1.89777 A13 1.89609 -0.00002 0.00000 -0.04215 -0.04283 1.85326 A14 1.89796 -0.00009 0.00000 -0.04335 -0.04088 1.85708 A15 2.00756 0.00013 0.00000 0.00039 -0.00294 2.00462 A16 1.84851 -0.00001 0.00000 -0.01689 -0.02051 1.82800 A17 1.91297 -0.00003 0.00000 0.06178 0.06337 1.97635 A18 1.89414 0.00001 0.00000 0.03800 0.03788 1.93202 A19 1.90047 -0.00005 0.00000 0.02098 0.02168 1.92214 A20 1.91266 0.00011 0.00000 -0.01116 -0.01121 1.90145 A21 1.99372 0.00001 0.00000 -0.00646 -0.00756 1.98616 A22 1.85105 -0.00003 0.00000 -0.01656 -0.01654 1.83451 A23 1.89130 0.00005 0.00000 -0.01488 -0.01598 1.87533 A24 1.90913 -0.00010 0.00000 0.02710 0.02899 1.93812 A25 1.93336 -0.00009 0.00000 -0.09916 -0.10022 1.83314 A26 1.90380 0.00010 0.00000 0.00888 0.00970 1.91349 A27 1.94258 -0.00015 0.00000 0.05133 0.05373 1.99631 A28 1.91727 -0.00007 0.00000 0.02798 0.02932 1.94659 A29 1.91393 0.00019 0.00000 0.08364 0.08310 1.99703 A30 1.85111 0.00001 0.00000 -0.07071 -0.07174 1.77937 D1 3.12857 0.00003 0.00000 -0.03270 -0.03510 3.09347 D2 -0.00360 -0.00002 0.00000 0.03632 0.03337 0.02977 D3 -0.02903 0.00000 0.00000 -0.02516 -0.02927 -0.05830 D4 3.12199 -0.00005 0.00000 0.04387 0.03920 -3.12200 D5 -0.31578 -0.00009 0.00000 -0.00605 -0.00691 -0.32269 D6 1.70243 -0.00004 0.00000 0.01167 0.00993 1.71236 D7 -2.46977 -0.00004 0.00000 0.04400 0.04109 -2.42868 D8 2.84081 -0.00006 0.00000 -0.01256 -0.01203 2.82878 D9 -1.42417 -0.00001 0.00000 0.00516 0.00482 -1.41936 D10 0.68682 -0.00001 0.00000 0.03749 0.03597 0.72279 D11 -0.73120 -0.00001 0.00000 0.09496 0.09158 -0.63961 D12 1.38120 -0.00008 -0.00001 0.07284 0.07275 1.45395 D13 -2.86546 -0.00009 0.00000 0.02182 0.02189 -2.84357 D14 2.40157 0.00004 0.00000 0.02997 0.02514 2.42670 D15 -1.76922 -0.00004 0.00000 0.00785 0.00630 -1.76292 D16 0.26730 -0.00005 0.00000 -0.04317 -0.04456 0.22274 D17 -2.68608 -0.00003 0.00000 -0.02043 -0.01777 -2.70386 D18 1.59286 0.00004 0.00000 0.04478 0.04575 1.63861 D19 -0.53503 0.00001 0.00000 0.02805 0.02955 -0.50548 D20 1.42887 0.00004 0.00000 0.00703 0.00802 1.43688 D21 -0.57537 0.00011 0.00000 0.07224 0.07153 -0.50384 D22 -2.70326 0.00008 0.00000 0.05551 0.05534 -2.64793 D23 -0.58645 0.00004 0.00000 0.03134 0.03231 -0.55414 D24 -2.59069 0.00010 0.00000 0.09656 0.09583 -2.49486 D25 1.56460 0.00007 0.00000 0.07983 0.07964 1.64424 D26 1.92827 0.00001 0.00000 -0.01318 -0.01177 1.91650 D27 -2.33735 0.00001 0.00000 -0.02739 -0.02580 -2.36315 D28 -0.18838 -0.00003 0.00000 -0.00509 -0.00190 -0.19028 D29 -2.21287 0.00005 0.00000 -0.02009 -0.02064 -2.23352 D30 -0.19531 0.00006 0.00000 -0.03430 -0.03468 -0.22999 D31 1.95366 0.00002 0.00000 -0.01200 -0.01078 1.94288 D32 -0.20168 0.00003 0.00000 0.01402 0.01486 -0.18682 D33 1.81588 0.00004 0.00000 -0.00019 0.00083 1.81671 D34 -2.31833 0.00000 0.00000 0.02211 0.02473 -2.29361 D35 0.80737 0.00004 0.00000 -0.09185 -0.09053 0.71684 D36 -1.29704 0.00002 0.00000 -0.05743 -0.05755 -1.35459 D37 2.95827 -0.00008 0.00000 -0.03640 -0.03791 2.92036 D38 -1.31434 0.00006 0.00000 -0.10358 -0.10165 -1.41598 D39 2.86444 0.00003 0.00000 -0.06916 -0.06867 2.79577 D40 0.83656 -0.00006 0.00000 -0.04813 -0.04903 0.78753 D41 2.95825 0.00012 0.00000 -0.09025 -0.08838 2.86988 D42 0.85384 0.00009 0.00000 -0.05583 -0.05540 0.79845 D43 -1.17404 0.00000 0.00000 -0.03480 -0.03576 -1.20979 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.334432 0.001800 NO RMS Displacement 0.098183 0.001200 NO Predicted change in Energy=-5.531412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032783 -2.722590 1.200576 2 1 0 -1.007073 -2.390938 1.147803 3 6 0 0.960365 -1.921564 0.890652 4 6 0 0.249513 -4.084572 1.619563 5 1 0 -0.620348 -4.466602 2.118174 6 1 0 0.399079 -4.715867 0.744100 7 6 0 1.323315 -4.267655 2.493246 8 1 0 1.653555 -5.325187 2.362703 9 1 0 0.895089 -4.227176 3.537960 10 6 0 2.532104 -3.192635 2.325474 11 1 0 2.562302 -2.490969 3.226834 12 1 0 3.519654 -3.743966 2.347750 13 6 0 2.408438 -2.266971 0.989397 14 1 0 2.740264 -2.851064 0.029318 15 1 0 3.115616 -1.359139 0.972362 16 1 0 0.732602 -0.935340 0.610233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092739 0.000000 3 C 1.264162 2.038934 0.000000 4 C 1.441359 2.161009 2.390653 0.000000 5 H 2.076088 2.323695 3.237697 1.072949 0.000000 6 H 2.077426 2.746914 2.853884 1.089651 1.729001 7 C 2.392424 3.280700 2.864295 1.396385 1.989494 8 H 3.278864 4.143035 3.772545 2.015618 2.442867 9 H 2.910449 3.564105 3.511175 2.029126 2.090375 10 C 2.780817 3.815154 2.478849 2.550310 3.406453 11 H 3.249283 4.131926 2.889320 3.236029 3.906599 12 H 3.810182 4.874609 3.463270 3.367505 4.208863 13 C 2.428152 3.421428 1.491969 2.891666 3.909739 14 H 2.952762 3.937672 2.184927 3.202227 4.273990 15 H 3.378600 4.253463 2.228924 4.007667 4.992658 16 H 2.008113 2.331140 1.050309 3.342123 4.071139 6 7 8 9 10 6 H 0.000000 7 C 2.028453 0.000000 8 H 2.136553 1.115560 0.000000 9 H 2.879323 1.129798 1.778237 0.000000 10 C 3.061173 1.626342 2.306732 2.284779 0.000000 11 H 3.974126 2.286887 3.099247 2.427100 1.142671 12 H 3.640642 2.262592 2.445977 2.922060 1.131246 13 C 3.177229 2.727964 3.436350 3.553562 1.630106 14 H 3.077264 3.175754 3.570280 4.196298 2.330736 15 H 4.324269 3.739638 4.449742 4.442822 2.352255 16 H 3.797571 3.872855 4.815607 4.408421 3.357922 11 12 13 14 15 11 H 0.000000 12 H 1.805357 0.000000 13 C 2.253880 2.293782 0.000000 14 H 3.222646 2.603814 1.171761 0.000000 15 H 2.582603 2.782506 1.150891 1.804456 0.000000 16 H 3.551674 4.321459 2.173807 2.835167 2.447345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.241798 1.341654 -0.169344 2 1 0 0.540253 2.322217 -0.548156 3 6 0 -0.983163 1.030974 -0.136878 4 6 0 1.305129 0.478545 0.279975 5 1 0 2.246553 0.804529 -0.118366 6 1 0 1.395094 0.544884 1.363878 7 6 0 1.163827 -0.864027 -0.076992 8 1 0 1.740596 -1.448827 0.677872 9 1 0 1.734638 -0.999204 -1.042572 10 6 0 -0.373158 -1.369332 -0.242311 11 1 0 -0.605830 -1.567110 -1.343421 12 1 0 -0.486837 -2.372560 0.267915 13 6 0 -1.478358 -0.304522 0.307197 14 1 0 -1.553719 -0.327710 1.476302 15 1 0 -2.560899 -0.538019 -0.006068 16 1 0 -1.706303 1.702045 -0.497269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9507657 4.4163345 2.6116304 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.0186629633 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998064 0.001425 0.010877 -0.061212 Ang= 7.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.497989576961E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0023 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 -0.100097677 -0.026827173 0.008839596 2 1 -0.006957941 -0.001814572 0.000154730 3 6 0.093076596 0.070694707 -0.024634582 4 6 -0.066574308 -0.015943525 -0.054432134 5 1 -0.029937204 -0.011327533 0.004796697 6 1 -0.003519817 -0.009652161 -0.020525308 7 6 0.112253102 0.008486564 0.074985012 8 1 0.015145583 0.004460885 0.006567465 9 1 0.016344144 0.003553283 0.000008171 10 6 -0.003420778 0.000519652 -0.011600304 11 1 -0.005047450 -0.014149894 -0.018271107 12 1 -0.017082949 0.008734685 -0.004618151 13 6 0.021857894 -0.031237538 0.010934775 14 1 -0.009095935 0.010582965 0.028657778 15 1 -0.017428092 -0.021588321 0.008861071 16 1 0.000484832 0.025507977 -0.009723710 ------------------------------------------------------------------- Cartesian Forces: Max 0.112253102 RMS 0.034912588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139179329 RMS 0.023866755 Search for a local minimum. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 26 25 28 27 29 32 31 34 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99921. Iteration 1 RMS(Cart)= 0.09261604 RMS(Int)= 0.00795910 Iteration 2 RMS(Cart)= 0.01086948 RMS(Int)= 0.00002287 Iteration 3 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06498 0.00606 -0.01502 0.00000 -0.01502 2.04995 R2 2.38892 0.11958 0.13804 0.00000 0.13804 2.52696 R3 2.72377 0.04755 0.11026 0.00000 0.11026 2.83403 R4 2.81941 0.00569 0.01567 0.00000 0.01567 2.83508 R5 1.98480 0.02644 0.06418 0.00000 0.06418 2.04897 R6 2.02758 0.03053 0.06298 0.00000 0.06298 2.09056 R7 2.05914 0.02160 0.04217 0.00000 0.04217 2.10132 R8 2.63879 0.13918 0.27424 0.00000 0.27425 2.91303 R9 2.10810 -0.00051 -0.01800 0.00000 -0.01800 2.09010 R10 2.13501 -0.00606 -0.04261 0.00000 -0.04261 2.09240 R11 3.07334 -0.03811 -0.16368 0.00000 -0.16368 2.90966 R12 2.15933 -0.02323 -0.06567 0.00000 -0.06567 2.09367 R13 2.13775 -0.01926 -0.04872 0.00000 -0.04872 2.08902 R14 3.08045 -0.03825 -0.17213 0.00000 -0.17213 2.90833 R15 2.21431 -0.03133 -0.11642 0.00000 -0.11642 2.09788 R16 2.17487 -0.02787 -0.08518 0.00000 -0.08518 2.08969 A1 2.08758 0.01663 0.06137 0.00000 0.06137 2.14895 A2 2.03076 0.00860 0.00528 0.00000 0.00528 2.03604 A3 2.16480 -0.02520 -0.06671 0.00000 -0.06671 2.09808 A4 2.15226 -0.01322 -0.06288 0.00000 -0.06288 2.08937 A5 2.09592 0.01313 0.05661 0.00000 0.05661 2.15253 A6 2.03256 -0.00021 0.00868 0.00000 0.00868 2.04125 A7 1.92797 -0.00165 0.00839 0.00000 0.00839 1.93637 A8 1.91191 0.00382 -0.02623 0.00000 -0.02623 1.88568 A9 2.00578 -0.01792 -0.03242 0.00000 -0.03242 1.97336 A10 1.85288 -0.00599 -0.00508 0.00000 -0.00508 1.84780 A11 1.86084 0.02018 0.04955 0.00000 0.04955 1.91039 A12 1.89777 0.00259 0.00785 0.00000 0.00785 1.90562 A13 1.85326 0.00922 0.04280 0.00000 0.04280 1.89606 A14 1.85708 0.01103 0.04085 0.00000 0.04085 1.89793 A15 2.00462 0.00143 0.00293 0.00000 0.00294 2.00756 A16 1.82800 0.00104 0.02049 0.00000 0.02050 1.84850 A17 1.97635 -0.01423 -0.06332 0.00000 -0.06332 1.91302 A18 1.93202 -0.00672 -0.03785 0.00000 -0.03785 1.89417 A19 1.92214 -0.00386 -0.02166 0.00000 -0.02166 1.90049 A20 1.90145 -0.01157 0.01120 0.00000 0.01120 1.91265 A21 1.98616 0.02398 0.00755 0.00000 0.00755 1.99371 A22 1.83451 0.00591 0.01653 0.00000 0.01653 1.85103 A23 1.87533 -0.00808 0.01596 0.00000 0.01596 1.89129 A24 1.93812 -0.00767 -0.02897 0.00000 -0.02897 1.90915 A25 1.83314 0.03221 0.10014 0.00000 0.10014 1.93328 A26 1.91349 -0.00179 -0.00969 0.00000 -0.00969 1.90380 A27 1.99631 -0.01548 -0.05368 0.00000 -0.05368 1.94262 A28 1.94659 -0.01135 -0.02930 0.00000 -0.02930 1.91729 A29 1.99703 -0.01483 -0.08304 0.00000 -0.08304 1.91399 A30 1.77937 0.00902 0.07168 0.00000 0.07168 1.85106 D1 3.09347 -0.01061 0.03507 0.00000 0.03507 3.12854 D2 0.02977 -0.00574 -0.03335 0.00000 -0.03335 -0.00357 D3 -0.05830 -0.00699 0.02925 0.00000 0.02925 -0.02905 D4 -3.12200 -0.00212 -0.03917 0.00000 -0.03916 3.12202 D5 -0.32269 0.00005 0.00690 0.00000 0.00690 -0.31579 D6 1.71236 -0.00593 -0.00993 0.00000 -0.00993 1.70244 D7 -2.42868 -0.01245 -0.04106 0.00000 -0.04105 -2.46973 D8 2.82878 -0.00351 0.01202 0.00000 0.01202 2.84080 D9 -1.41936 -0.00949 -0.00481 0.00000 -0.00481 -1.42417 D10 0.72279 -0.01601 -0.03594 0.00000 -0.03594 0.68685 D11 -0.63961 -0.00040 -0.09151 0.00000 -0.09151 -0.73112 D12 1.45395 0.00354 -0.07269 0.00000 -0.07269 1.38126 D13 -2.84357 0.00449 -0.02187 0.00000 -0.02187 -2.86544 D14 2.42670 -0.00452 -0.02512 0.00000 -0.02511 2.40159 D15 -1.76292 -0.00058 -0.00630 0.00000 -0.00630 -1.76922 D16 0.22274 0.00037 0.04453 0.00000 0.04453 0.26727 D17 -2.70386 0.00641 0.01776 0.00000 0.01776 -2.68610 D18 1.63861 -0.00340 -0.04571 0.00000 -0.04571 1.59290 D19 -0.50548 -0.00391 -0.02953 0.00000 -0.02953 -0.53501 D20 1.43688 0.00521 -0.00801 0.00000 -0.00801 1.42887 D21 -0.50384 -0.00460 -0.07148 0.00000 -0.07148 -0.57531 D22 -2.64793 -0.00511 -0.05529 0.00000 -0.05529 -2.70322 D23 -0.55414 0.00073 -0.03229 0.00000 -0.03229 -0.58643 D24 -2.49486 -0.00909 -0.09576 0.00000 -0.09575 -2.59061 D25 1.64424 -0.00959 -0.07957 0.00000 -0.07957 1.56467 D26 1.91650 0.00577 0.01176 0.00000 0.01176 1.92826 D27 -2.36315 0.00423 0.02578 0.00000 0.02578 -2.33737 D28 -0.19028 0.00252 0.00190 0.00000 0.00190 -0.18838 D29 -2.23352 0.00783 0.02063 0.00000 0.02063 -2.21289 D30 -0.22999 0.00628 0.03465 0.00000 0.03465 -0.19534 D31 1.94288 0.00457 0.01077 0.00000 0.01077 1.95365 D32 -0.18682 -0.00461 -0.01485 0.00000 -0.01485 -0.20167 D33 1.81671 -0.00615 -0.00083 0.00000 -0.00083 1.81588 D34 -2.29361 -0.00786 -0.02471 0.00000 -0.02471 -2.31832 D35 0.71684 0.01243 0.09046 0.00000 0.09046 0.80730 D36 -1.35459 0.00127 0.05750 0.00000 0.05750 -1.29709 D37 2.92036 0.00715 0.03788 0.00000 0.03788 2.95824 D38 -1.41598 0.00757 0.10157 0.00000 0.10157 -1.31442 D39 2.79577 -0.00359 0.06861 0.00000 0.06861 2.86438 D40 0.78753 0.00230 0.04899 0.00000 0.04899 0.83652 D41 2.86988 0.00909 0.08831 0.00000 0.08831 2.95818 D42 0.79845 -0.00207 0.05535 0.00000 0.05535 0.85380 D43 -1.20979 0.00382 0.03573 0.00000 0.03573 -1.17406 Item Value Threshold Converged? Maximum Force 0.139179 0.000450 NO RMS Force 0.023867 0.000300 NO Maximum Displacement 0.335170 0.001800 NO RMS Displacement 0.098106 0.001200 NO Predicted change in Energy=-2.160368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059649 -2.676591 1.171502 2 1 0 -1.099022 -2.374546 1.099108 3 6 0 0.960491 -1.855681 0.900300 4 6 0 0.201721 -4.095867 1.579490 5 1 0 -0.691793 -4.541322 2.055988 6 1 0 0.383617 -4.691146 0.658061 7 6 0 1.412350 -4.239908 2.522826 8 1 0 1.830920 -5.257209 2.407876 9 1 0 1.057531 -4.174157 3.569623 10 6 0 2.525991 -3.196692 2.317242 11 1 0 2.543664 -2.514199 3.189814 12 1 0 3.509192 -3.701859 2.304230 13 6 0 2.370107 -2.349322 1.042000 14 1 0 2.633060 -2.957111 0.150996 15 1 0 3.089595 -1.509838 1.062796 16 1 0 0.829480 -0.826790 0.584294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084789 0.000000 3 C 1.337209 2.133152 0.000000 4 C 1.499704 2.210349 2.460784 0.000000 5 H 2.158505 2.403408 3.358321 1.106277 0.000000 6 H 2.125685 2.785565 2.903674 1.111969 1.770072 7 C 2.537088 3.437082 2.919127 1.541510 2.176283 8 H 3.429644 4.313603 3.821102 2.165462 2.645826 9 H 3.040030 3.740690 3.536952 2.167757 2.342229 10 C 2.875545 3.911584 2.501365 2.599043 3.497201 11 H 3.298059 4.202346 2.860412 3.252616 3.982834 12 H 3.882122 4.944665 3.446051 3.408791 4.291223 13 C 2.455115 3.469691 1.500259 2.835703 3.899778 14 H 2.893234 3.894449 2.138245 3.041178 4.146488 15 H 3.360188 4.277096 2.163122 3.910797 4.947244 16 H 2.134743 2.525807 1.084270 3.474386 4.275266 6 7 8 9 10 6 H 0.000000 7 C 2.176983 0.000000 8 H 2.340292 1.106036 0.000000 9 H 3.032925 1.107251 1.766575 0.000000 10 C 3.094518 1.539727 2.176481 2.163393 0.000000 11 H 3.976766 2.168597 2.939989 2.260156 1.107922 12 H 3.668485 2.175782 2.290514 2.799094 1.105462 13 C 3.094785 2.585432 3.257629 3.382567 1.539019 14 H 2.885131 2.959945 3.320750 3.956071 2.182082 15 H 4.196051 3.521096 4.175679 4.184742 2.176410 16 H 3.890691 3.968251 4.894583 4.490999 3.390826 11 12 13 14 15 11 H 0.000000 12 H 1.768344 0.000000 13 C 2.161114 2.172579 0.000000 14 H 3.072227 2.441039 1.110153 0.000000 15 H 2.414745 2.553855 1.105815 1.770424 0.000000 16 H 3.546056 4.290112 2.213850 2.824698 2.409074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.415302 1.397483 -0.184583 2 1 0 0.839469 2.332896 -0.533657 3 6 0 -0.900279 1.161165 -0.145507 4 6 0 1.383837 0.353577 0.285854 5 1 0 2.404008 0.564049 -0.086706 6 1 0 1.445996 0.416030 1.394327 7 6 0 0.974272 -1.076388 -0.118757 8 1 0 1.410135 -1.787713 0.607436 9 1 0 1.438334 -1.316636 -1.094939 10 6 0 -0.543278 -1.313254 -0.226911 11 1 0 -0.808732 -1.457456 -1.292852 12 1 0 -0.808478 -2.256712 0.284561 13 6 0 -1.403084 -0.167723 0.336181 14 1 0 -1.375210 -0.185741 1.445838 15 1 0 -2.460979 -0.323228 0.054218 16 1 0 -1.645157 1.885359 -0.455896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6243873 4.5868112 2.5776975 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4611550817 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000009 -0.000305 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998083 -0.001421 -0.010868 0.060907 Ang= -7.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.181034630737E-02 A.U. after 5 cycles NFock= 4 Conv=0.80D-08 -V/T= 0.9999 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 -0.000267689 -0.000089462 0.000110585 2 1 -0.000081969 -0.000059757 -0.000085912 3 6 0.000375881 0.000554529 0.000136652 4 6 0.000125393 -0.000389663 -0.000104849 5 1 -0.000020040 0.000130350 0.000092396 6 1 -0.000084742 -0.000093684 0.000132051 7 6 -0.000313614 0.000025742 -0.000248696 8 1 0.000065575 -0.000029815 0.000038265 9 1 -0.000088533 -0.000092240 0.000024277 10 6 0.000047691 0.000099299 -0.000053730 11 1 0.000007564 -0.000041392 0.000075755 12 1 0.000081107 0.000151300 -0.000046588 13 6 0.000313600 -0.000193240 0.000028831 14 1 -0.000037397 -0.000133058 0.000032861 15 1 -0.000100253 0.000146163 -0.000114457 16 1 -0.000022573 0.000014928 -0.000017440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554529 RMS 0.000161747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532077 RMS 0.000094776 Search for a local minimum. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 24 23 26 25 28 27 29 32 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00298 0.00975 0.01509 0.01874 Eigenvalues --- 0.02882 0.03282 0.03426 0.03848 0.04753 Eigenvalues --- 0.04974 0.05109 0.05841 0.07599 0.08774 Eigenvalues --- 0.09078 0.09298 0.09836 0.10263 0.11160 Eigenvalues --- 0.12457 0.15253 0.16047 0.18574 0.20305 Eigenvalues --- 0.21372 0.26615 0.31276 0.31376 0.34700 Eigenvalues --- 0.35320 0.36229 0.36970 0.37158 0.37342 Eigenvalues --- 0.37352 0.38113 0.41518 0.45120 0.48323 Eigenvalues --- 0.49168 0.85135 RFO step: Lambda=-7.22892508D-05 EMin= 1.67053853D-08 Quartic linear search produced a step of -0.01547. Iteration 1 RMS(Cart)= 0.08872069 RMS(Int)= 0.00905146 Iteration 2 RMS(Cart)= 0.00935910 RMS(Int)= 0.00137316 Iteration 3 RMS(Cart)= 0.00007211 RMS(Int)= 0.00137145 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04995 0.00007 0.00000 0.00137 0.00137 2.05133 R2 2.52696 0.00053 0.00000 -0.00025 0.00100 2.52796 R3 2.83403 0.00020 0.00000 -0.00167 -0.00113 2.83290 R4 2.83508 0.00009 0.00000 0.00115 0.00190 2.83698 R5 2.04897 0.00002 0.00000 -0.00012 -0.00012 2.04885 R6 2.09056 0.00000 0.00000 0.00058 0.00058 2.09114 R7 2.10132 -0.00007 0.00000 0.00370 0.00370 2.10502 R8 2.91303 -0.00016 0.00000 0.00390 0.00302 2.91605 R9 2.09010 0.00005 0.00000 0.00023 0.00023 2.09034 R10 2.09240 0.00005 0.00000 -0.00028 -0.00028 2.09212 R11 2.90966 0.00034 0.00000 -0.00384 -0.00513 2.90453 R12 2.09367 0.00003 0.00000 0.00030 0.00029 2.09396 R13 2.08902 0.00000 0.00000 -0.00068 -0.00068 2.08834 R14 2.90833 -0.00005 0.00000 -0.00140 -0.00156 2.90676 R15 2.09788 0.00004 0.00000 -0.00176 -0.00176 2.09612 R16 2.08969 0.00004 0.00000 -0.00060 -0.00060 2.08909 A1 2.14895 0.00004 0.00000 -0.00475 -0.00410 2.14485 A2 2.03604 -0.00008 0.00000 -0.00500 -0.00438 2.03166 A3 2.09808 0.00004 0.00000 0.00959 0.00827 2.10636 A4 2.08937 -0.00004 0.00000 -0.00059 -0.00184 2.08754 A5 2.15253 0.00000 0.00000 -0.00021 0.00037 2.15290 A6 2.04125 0.00004 0.00000 0.00069 0.00128 2.04253 A7 1.93637 -0.00001 0.00000 -0.00266 -0.00163 1.93473 A8 1.88568 0.00011 0.00000 -0.01211 -0.01068 1.87500 A9 1.97336 -0.00013 0.00000 0.02443 0.02028 1.99364 A10 1.84780 -0.00001 0.00000 -0.00341 -0.00398 1.84383 A11 1.91039 0.00005 0.00000 -0.00025 0.00147 1.91186 A12 1.90562 0.00000 0.00000 -0.00815 -0.00758 1.89804 A13 1.89606 -0.00001 0.00000 -0.00479 -0.00278 1.89328 A14 1.89793 -0.00008 0.00000 0.00569 0.00778 1.90571 A15 2.00756 0.00013 0.00000 0.00215 -0.00459 2.00297 A16 1.84850 -0.00001 0.00000 -0.00093 -0.00192 1.84658 A17 1.91302 -0.00004 0.00000 -0.00029 0.00160 1.91463 A18 1.89417 0.00000 0.00000 -0.00201 0.00013 1.89431 A19 1.90049 -0.00005 0.00000 0.00471 0.00608 1.90656 A20 1.91265 0.00011 0.00000 -0.00022 0.00186 1.91452 A21 1.99371 0.00003 0.00000 -0.01275 -0.01853 1.97518 A22 1.85103 -0.00002 0.00000 0.00204 0.00116 1.85219 A23 1.89129 0.00004 0.00000 -0.00113 0.00051 1.89181 A24 1.90915 -0.00011 0.00000 0.00836 0.01020 1.91935 A25 1.93328 -0.00006 0.00000 -0.02060 -0.02314 1.91014 A26 1.90380 0.00010 0.00000 0.01093 0.01145 1.91526 A27 1.94262 -0.00016 0.00000 0.00395 0.00497 1.94759 A28 1.91729 -0.00007 0.00000 0.00663 0.00701 1.92430 A29 1.91399 0.00018 0.00000 0.00261 0.00369 1.91769 A30 1.85106 0.00002 0.00000 -0.00242 -0.00281 1.84825 D1 3.12854 0.00003 0.00000 -0.02132 -0.02201 3.10653 D2 -0.00357 -0.00002 0.00000 -0.00801 -0.00819 -0.01176 D3 -0.02905 0.00000 0.00000 -0.03403 -0.03409 -0.06313 D4 3.12202 -0.00005 0.00000 -0.02073 -0.02027 3.10176 D5 -0.31579 -0.00009 0.00000 -0.05145 -0.05195 -0.36773 D6 1.70244 -0.00004 0.00000 -0.06402 -0.06371 1.63873 D7 -2.46973 -0.00005 0.00000 -0.06715 -0.06791 -2.53764 D8 2.84080 -0.00006 0.00000 -0.03952 -0.04062 2.80018 D9 -1.42417 -0.00002 0.00000 -0.05210 -0.05238 -1.47654 D10 0.68685 -0.00002 0.00000 -0.05522 -0.05658 0.63027 D11 -0.73112 -0.00001 0.00000 0.00423 0.00525 -0.72587 D12 1.38126 -0.00008 0.00000 0.00656 0.00664 1.38790 D13 -2.86544 -0.00009 0.00000 0.01258 0.01323 -2.85222 D14 2.40159 0.00003 0.00000 -0.00825 -0.00771 2.39388 D15 -1.76922 -0.00004 0.00000 -0.00592 -0.00633 -1.77554 D16 0.26727 -0.00005 0.00000 0.00010 0.00026 0.26753 D17 -2.68610 -0.00002 0.00000 0.18706 0.18772 -2.49838 D18 1.59290 0.00003 0.00000 0.18768 0.18735 1.78025 D19 -0.53501 0.00001 0.00000 0.18448 0.18444 -0.35057 D20 1.42887 0.00005 0.00000 0.17320 0.17386 1.60273 D21 -0.57531 0.00011 0.00000 0.17383 0.17350 -0.40182 D22 -2.70322 0.00008 0.00000 0.17063 0.17059 -2.53263 D23 -0.58643 0.00004 0.00000 0.18196 0.18200 -0.40443 D24 -2.59061 0.00009 0.00000 0.18258 0.18163 -2.40898 D25 1.56467 0.00007 0.00000 0.17938 0.17872 1.74339 D26 1.92826 0.00001 0.00000 -0.22439 -0.22474 1.70353 D27 -2.33737 0.00002 0.00000 -0.21944 -0.21890 -2.55627 D28 -0.18838 -0.00002 0.00000 -0.21781 -0.21740 -0.40578 D29 -2.21289 0.00006 0.00000 -0.22937 -0.23044 -2.44333 D30 -0.19534 0.00006 0.00000 -0.22442 -0.22460 -0.41994 D31 1.95365 0.00002 0.00000 -0.22279 -0.22311 1.73055 D32 -0.20167 0.00003 0.00000 -0.23174 -0.23179 -0.43346 D33 1.81588 0.00003 0.00000 -0.22679 -0.22595 1.58993 D34 -2.31832 -0.00001 0.00000 -0.22516 -0.22445 -2.54277 D35 0.80730 0.00005 0.00000 0.12971 0.12883 0.93613 D36 -1.29709 0.00002 0.00000 0.12498 0.12493 -1.17215 D37 2.95824 -0.00007 0.00000 0.12258 0.12211 3.08035 D38 -1.31442 0.00006 0.00000 0.13298 0.13290 -1.18152 D39 2.86438 0.00003 0.00000 0.12826 0.12901 2.99339 D40 0.83652 -0.00006 0.00000 0.12586 0.12619 0.96271 D41 2.95818 0.00013 0.00000 0.12672 0.12576 3.08394 D42 0.85380 0.00009 0.00000 0.12200 0.12187 0.97566 D43 -1.17406 0.00000 0.00000 0.11960 0.11904 -1.05502 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.378747 0.001800 NO RMS Displacement 0.093750 0.001200 NO Predicted change in Energy=-6.582299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048753 -2.658599 1.181600 2 1 0 -1.083122 -2.336492 1.113240 3 6 0 0.981579 -1.864110 0.870557 4 6 0 0.181153 -4.074948 1.615669 5 1 0 -0.700602 -4.469577 2.155397 6 1 0 0.272304 -4.695441 0.695062 7 6 0 1.445889 -4.276027 2.476595 8 1 0 1.902462 -5.246949 2.207451 9 1 0 1.151657 -4.365744 3.540106 10 6 0 2.493753 -3.158488 2.352137 11 1 0 2.372885 -2.449167 3.194805 12 1 0 3.507811 -3.585813 2.453753 13 6 0 2.385084 -2.370870 1.035367 14 1 0 2.652234 -3.019972 0.176491 15 1 0 3.119218 -1.544343 1.030122 16 1 0 0.863708 -0.845696 0.517794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085516 0.000000 3 C 1.337739 2.131907 0.000000 4 C 1.499106 2.207500 2.466512 0.000000 5 H 2.157041 2.404675 3.356934 1.106584 0.000000 6 H 2.118614 2.752580 2.924091 1.113929 1.769220 7 C 2.554807 3.466472 2.934670 1.543108 2.179003 8 H 3.399877 4.310657 3.752188 2.164878 2.717160 9 H 3.149266 3.873213 3.662458 2.174833 2.314965 10 C 2.843304 3.873573 2.481363 2.594302 3.458549 11 H 3.156135 4.036036 2.771309 3.152860 3.822139 12 H 3.889376 4.943120 3.442763 3.465298 4.310544 13 C 2.455144 3.469250 1.501264 2.845689 3.896215 14 H 2.904508 3.911205 2.146819 3.048024 4.154387 15 H 3.361630 4.277156 2.167306 3.921614 4.941079 16 H 2.135378 2.523325 1.084205 3.478402 4.273326 6 7 8 9 10 6 H 0.000000 7 C 2.174182 0.000000 8 H 2.291047 1.106158 0.000000 9 H 2.996037 1.107104 1.765276 0.000000 10 C 3.169062 1.537010 2.175368 2.161009 0.000000 11 H 3.963194 2.170844 3.003956 2.298673 1.108078 12 H 3.846137 2.174497 2.323184 2.709228 1.105100 13 C 3.159633 2.566875 3.143014 3.431412 1.538192 14 H 2.956379 2.885033 3.105863 3.921319 2.185803 15 H 4.259884 3.514884 4.071350 4.258124 2.178163 16 H 3.898939 3.992869 4.827523 4.648443 3.372072 11 12 13 14 15 11 H 0.000000 12 H 1.768948 0.000000 13 C 2.160892 2.179088 0.000000 14 H 3.084489 2.497621 1.109221 0.000000 15 H 2.462026 2.518994 1.105499 1.767553 0.000000 16 H 3.466284 4.271704 2.215541 2.835982 2.416178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.218440 1.434670 -0.195930 2 1 0 0.502751 2.419040 -0.554439 3 6 0 -1.054358 1.031330 -0.113188 4 6 0 1.335446 0.537756 0.245841 5 1 0 2.297031 0.858233 -0.198205 6 1 0 1.453834 0.669220 1.345632 7 6 0 1.102178 -0.958134 -0.052627 8 1 0 1.515256 -1.551255 0.784726 9 1 0 1.689770 -1.247014 -0.945355 10 6 0 -0.366314 -1.346343 -0.287623 11 1 0 -0.563704 -1.385590 -1.377271 12 1 0 -0.547199 -2.367564 0.093999 13 6 0 -1.361913 -0.362897 0.350853 14 1 0 -1.295165 -0.412813 1.456938 15 1 0 -2.396641 -0.657333 0.096349 16 1 0 -1.896804 1.656776 -0.386326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6505024 4.5740427 2.5830906 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5118165144 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997854 -0.001216 0.000147 -0.065463 Ang= -7.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.189292758171E-02 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9999 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 0.000199848 0.000552042 -0.000406411 2 1 -0.000017209 -0.000208863 -0.000232577 3 6 0.000475717 0.000244513 0.000042421 4 6 -0.000237349 -0.001471167 -0.000268764 5 1 0.000172296 0.000486105 0.000283513 6 1 -0.000339882 0.000030120 0.000596209 7 6 -0.000878737 -0.000176570 -0.000090468 8 1 0.000331247 0.000016957 -0.000033956 9 1 -0.000296367 -0.000102465 -0.000155072 10 6 0.000824674 -0.000017158 -0.000087643 11 1 0.000004119 -0.000083486 0.000225257 12 1 0.000088237 0.000156767 -0.000200270 13 6 0.000465062 0.000485571 0.000240862 14 1 -0.000385479 -0.000266324 0.000090493 15 1 -0.000386535 0.000401855 -0.000095823 16 1 -0.000019642 -0.000047896 0.000092230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471167 RMS 0.000380222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983287 RMS 0.000218084 Search for a local minimum. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 DE= -8.26D-05 DEPred=-6.58D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-01 DXNew= 5.0454D+00 2.8646D+00 Trust test= 1.25D+00 RLast= 9.55D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00554 0.00912 0.01634 0.01731 Eigenvalues --- 0.01979 0.02923 0.03420 0.03525 0.04604 Eigenvalues --- 0.04867 0.05602 0.06242 0.07468 0.08484 Eigenvalues --- 0.09004 0.09258 0.10046 0.10340 0.11139 Eigenvalues --- 0.12464 0.14972 0.16048 0.18433 0.19102 Eigenvalues --- 0.21354 0.26727 0.31053 0.31579 0.34342 Eigenvalues --- 0.35591 0.36268 0.36863 0.37223 0.37299 Eigenvalues --- 0.37384 0.37910 0.41310 0.43607 0.48470 Eigenvalues --- 0.49418 0.82224 Eigenvalue 1 is 4.50D-07 Eigenvector: D32 D29 D34 D33 D26 1 -0.23809 -0.23508 -0.23256 -0.23208 -0.23056 D31 D30 D28 D27 D18 1 -0.22955 -0.22906 -0.22504 -0.22455 0.19982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-1.44024538D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.36712 1.36712 Iteration 1 RMS(Cart)= 0.04212149 RMS(Int)= 0.00189882 Iteration 2 RMS(Cart)= 0.00126469 RMS(Int)= 0.00160981 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00160981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05133 -0.00003 -0.00188 0.00117 -0.00070 2.05062 R2 2.52796 0.00028 -0.00137 0.00373 0.00090 2.52886 R3 2.83290 0.00070 0.00155 0.00307 0.00392 2.83682 R4 2.83698 -0.00029 -0.00260 0.00560 0.00221 2.83919 R5 2.04885 -0.00007 0.00017 0.00281 0.00298 2.05183 R6 2.09114 -0.00017 -0.00080 0.00321 0.00241 2.09355 R7 2.10502 -0.00054 -0.00506 0.00074 -0.00433 2.10069 R8 2.91605 -0.00014 -0.00413 0.00083 -0.00230 2.91375 R9 2.09034 0.00013 -0.00032 0.00073 0.00041 2.09075 R10 2.09212 -0.00006 0.00038 0.00178 0.00216 2.09428 R11 2.90453 0.00098 0.00702 -0.00106 0.00748 2.91201 R12 2.09396 0.00012 -0.00040 -0.00074 -0.00114 2.09282 R13 2.08834 0.00000 0.00094 -0.00002 0.00092 2.08926 R14 2.90676 0.00017 0.00214 -0.00418 -0.00184 2.90493 R15 2.09612 -0.00001 0.00241 -0.00259 -0.00018 2.09594 R16 2.08909 0.00004 0.00082 -0.00087 -0.00005 2.08904 A1 2.14485 -0.00002 0.00561 -0.00322 0.00166 2.14651 A2 2.03166 -0.00028 0.00599 -0.00570 -0.00041 2.03125 A3 2.10636 0.00029 -0.01131 0.00857 -0.00125 2.10511 A4 2.08754 0.00005 0.00251 -0.00371 0.00028 2.08782 A5 2.15290 -0.00005 -0.00051 0.00017 -0.00104 2.15186 A6 2.04253 0.00000 -0.00175 0.00335 0.00090 2.04343 A7 1.93473 0.00008 0.00223 -0.00647 -0.00555 1.92919 A8 1.87500 0.00012 0.01461 0.00203 0.01506 1.89005 A9 1.99364 -0.00033 -0.02772 0.00903 -0.01399 1.97965 A10 1.84383 0.00000 0.00544 -0.00627 -0.00017 1.84365 A11 1.91186 0.00010 -0.00201 0.00019 -0.00395 1.90791 A12 1.89804 0.00006 0.01036 0.00046 0.01022 1.90827 A13 1.89328 0.00000 0.00379 0.00053 0.00184 1.89512 A14 1.90571 -0.00017 -0.01063 0.00789 -0.00510 1.90061 A15 2.00297 0.00021 0.00627 -0.00688 0.00730 2.01027 A16 1.84658 0.00006 0.00262 -0.00874 -0.00494 1.84164 A17 1.91463 -0.00009 -0.00219 0.00321 -0.00122 1.91340 A18 1.89431 -0.00002 -0.00018 0.00376 0.00105 1.89535 A19 1.90656 -0.00019 -0.00831 0.00782 -0.00210 1.90446 A20 1.91452 0.00026 -0.00255 0.00829 0.00325 1.91776 A21 1.97518 -0.00004 0.02533 -0.02431 0.00788 1.98306 A22 1.85219 -0.00001 -0.00158 -0.00386 -0.00434 1.84785 A23 1.89181 0.00004 -0.00070 0.00669 0.00391 1.89571 A24 1.91935 -0.00007 -0.01394 0.00664 -0.00938 1.90997 A25 1.91014 0.00010 0.03163 -0.02809 0.00654 1.91668 A26 1.91526 -0.00015 -0.01566 0.01383 -0.00242 1.91284 A27 1.94759 -0.00033 -0.00679 -0.00368 -0.01169 1.93589 A28 1.92430 -0.00017 -0.00958 0.00629 -0.00376 1.92054 A29 1.91769 0.00033 -0.00505 0.01117 0.00487 1.92256 A30 1.84825 0.00021 0.00384 0.00195 0.00626 1.85451 D1 3.10653 -0.00003 0.03009 -0.00947 0.02143 3.12796 D2 -0.01176 -0.00002 0.01120 0.00048 0.01189 0.00013 D3 -0.06313 -0.00001 0.04660 -0.02494 0.02173 -0.04141 D4 3.10176 0.00000 0.02771 -0.01499 0.01219 3.11394 D5 -0.36773 -0.00025 0.07102 -0.06670 0.00494 -0.36280 D6 1.63873 -0.00014 0.08709 -0.07641 0.01033 1.64906 D7 -2.53764 -0.00019 0.09284 -0.06868 0.02500 -2.51264 D8 2.80018 -0.00027 0.05553 -0.05221 0.00463 2.80480 D9 -1.47654 -0.00017 0.07160 -0.06192 0.01002 -1.46652 D10 0.63027 -0.00022 0.07735 -0.05419 0.02469 0.65496 D11 -0.72587 0.00013 -0.00718 -0.00466 -0.01306 -0.73893 D12 1.38790 -0.00011 -0.00907 -0.00595 -0.01510 1.37280 D13 -2.85222 -0.00014 -0.01808 0.00291 -0.01591 -2.86812 D14 2.39388 0.00012 0.01054 -0.01402 -0.00413 2.38975 D15 -1.77554 -0.00012 0.00865 -0.01532 -0.00617 -1.78171 D16 0.26753 -0.00015 -0.00036 -0.00645 -0.00698 0.26055 D17 -2.49838 0.00019 -0.25663 0.16745 -0.08991 -2.58829 D18 1.78025 0.00021 -0.25613 0.17333 -0.08236 1.69789 D19 -0.35057 0.00022 -0.25215 0.16723 -0.08493 -0.43550 D20 1.60273 0.00025 -0.23769 0.16913 -0.06933 1.53341 D21 -0.40182 0.00027 -0.23719 0.17502 -0.06178 -0.46360 D22 -2.53263 0.00028 -0.23321 0.16891 -0.06435 -2.59699 D23 -0.40443 0.00017 -0.24881 0.17624 -0.07260 -0.47703 D24 -2.40898 0.00019 -0.24831 0.18213 -0.06505 -2.47404 D25 1.74339 0.00019 -0.24433 0.17602 -0.06763 1.67576 D26 1.70353 0.00005 0.30724 -0.20241 0.10541 1.80893 D27 -2.55627 0.00008 0.29926 -0.19795 0.10082 -2.45545 D28 -0.40578 0.00015 0.29721 -0.20036 0.09665 -0.30913 D29 -2.44333 0.00013 0.31505 -0.20417 0.11214 -2.33119 D30 -0.41994 0.00015 0.30706 -0.19971 0.10755 -0.31239 D31 1.73055 0.00023 0.30501 -0.20212 0.10339 1.83394 D32 -0.43346 0.00014 0.31689 -0.21077 0.10618 -0.32728 D33 1.58993 0.00016 0.30890 -0.20631 0.10159 1.69152 D34 -2.54277 0.00024 0.30685 -0.20872 0.09743 -2.44534 D35 0.93613 -0.00024 -0.17612 0.12350 -0.05157 0.88455 D36 -1.17215 -0.00002 -0.17080 0.12038 -0.05037 -1.22253 D37 3.08035 -0.00037 -0.16694 0.10772 -0.05867 3.02168 D38 -1.18152 -0.00001 -0.18170 0.12469 -0.05687 -1.23838 D39 2.99339 0.00021 -0.17637 0.12157 -0.05567 2.93772 D40 0.96271 -0.00014 -0.17251 0.10891 -0.06397 0.89874 D41 3.08394 0.00001 -0.17193 0.12193 -0.04879 3.03515 D42 0.97566 0.00024 -0.16660 0.11882 -0.04760 0.92807 D43 -1.05502 -0.00012 -0.16275 0.10615 -0.05589 -1.11091 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.174425 0.001800 NO RMS Displacement 0.042097 0.001200 NO Predicted change in Energy=-1.385595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051763 -2.666948 1.175897 2 1 0 -1.088645 -2.356163 1.099586 3 6 0 0.974457 -1.857686 0.888171 4 6 0 0.189536 -4.088202 1.594649 5 1 0 -0.699748 -4.496618 2.114000 6 1 0 0.311425 -4.705949 0.678532 7 6 0 1.429504 -4.259903 2.494888 8 1 0 1.871786 -5.255080 2.299753 9 1 0 1.103778 -4.282693 3.553941 10 6 0 2.510290 -3.172987 2.336463 11 1 0 2.452766 -2.476352 3.195468 12 1 0 3.514968 -3.631786 2.385948 13 6 0 2.382011 -2.361571 1.037158 14 1 0 2.644402 -2.995514 0.165710 15 1 0 3.103118 -1.523673 1.038590 16 1 0 0.849372 -0.831110 0.557391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085143 0.000000 3 C 1.338214 2.132971 0.000000 4 C 1.501180 2.208799 2.467876 0.000000 5 H 2.155833 2.400381 3.357019 1.107861 0.000000 6 H 2.129977 2.767485 2.931921 1.111638 1.768292 7 C 2.543894 3.451401 2.925620 1.541892 2.175965 8 H 3.414897 4.313731 3.786826 2.165350 2.687481 9 H 3.098548 3.813410 3.606066 2.170827 2.317736 10 C 2.857815 3.892223 2.487238 2.602653 3.479343 11 H 3.222989 4.116888 2.809229 3.206694 3.897357 12 H 3.888021 4.947242 3.441652 3.448618 4.311116 13 C 2.456778 3.471221 1.502433 2.845873 3.900673 14 H 2.897885 3.900838 2.146001 3.043387 4.151203 15 H 3.358453 4.274066 2.159952 3.921093 4.945371 16 H 2.136561 2.525010 1.085781 3.481370 4.273027 6 7 8 9 10 6 H 0.000000 7 C 2.179038 0.000000 8 H 2.316167 1.106376 0.000000 9 H 3.012465 1.108247 1.763055 0.000000 10 C 3.151780 1.540968 2.178106 2.166097 0.000000 11 H 3.986403 2.172310 2.976772 2.282792 1.107474 12 H 3.785735 2.180725 2.311398 2.757123 1.105587 13 C 3.148340 2.576026 3.197948 3.414496 1.537220 14 H 2.937917 2.915429 3.202611 3.938333 2.182121 15 H 4.248538 3.522605 4.126756 4.235156 2.180862 16 H 3.913878 3.980838 4.863401 4.577932 3.377593 11 12 13 14 15 11 H 0.000000 12 H 1.765962 0.000000 13 C 2.162517 2.171698 0.000000 14 H 3.079884 2.468235 1.109123 0.000000 15 H 2.445951 2.535574 1.105473 1.771625 0.000000 16 H 3.498163 4.277010 2.218438 2.839047 2.406360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.367940 1.405961 -0.190805 2 1 0 0.756832 2.357007 -0.539820 3 6 0 -0.940505 1.131818 -0.130523 4 6 0 1.382090 0.397678 0.265708 5 1 0 2.378411 0.628342 -0.160314 6 1 0 1.497818 0.493318 1.367161 7 6 0 1.002072 -1.055287 -0.083447 8 1 0 1.403903 -1.723209 0.701717 9 1 0 1.522864 -1.348088 -1.016857 10 6 0 -0.506675 -1.313831 -0.260701 11 1 0 -0.736301 -1.394969 -1.341065 12 1 0 -0.774807 -2.291814 0.179727 13 6 0 -1.395250 -0.217515 0.348866 14 1 0 -1.341401 -0.256550 1.455994 15 1 0 -2.453898 -0.394276 0.084120 16 1 0 -1.711456 1.837290 -0.425251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6331673 4.5749463 2.5780992 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4350539539 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998699 0.000657 -0.000833 0.050984 Ang= 5.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.184454008948E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9999 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 0.000894987 -0.000339254 -0.001220984 2 1 -0.000001915 0.000028532 0.000138978 3 6 -0.000242386 -0.000605848 -0.000381465 4 6 -0.000739013 0.000922897 0.001063992 5 1 0.000377562 0.000228233 -0.000149077 6 1 0.000186150 0.000495537 0.000065227 7 6 0.000846553 -0.000272951 0.000358992 8 1 0.000309939 0.000219950 -0.000286010 9 1 0.000116691 0.000364301 -0.000523278 10 6 0.000118596 -0.001191548 0.000155346 11 1 -0.000338587 0.000122036 0.000132688 12 1 -0.000291357 -0.000404876 0.000115637 13 6 -0.001646807 0.001579803 0.000208668 14 1 -0.000258199 -0.000026942 -0.000110910 15 1 0.000478080 -0.000238583 0.000094329 16 1 0.000189705 -0.000881284 0.000337866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646807 RMS 0.000577630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474606 RMS 0.000346137 Search for a local minimum. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 25 27 29 31 33 35 36 37 DE= 4.84D-05 DEPred=-1.39D-07 R=-3.49D+02 Trust test=-3.49D+02 RLast= 4.21D-01 DXMaxT set to 1.50D+00 ITU= -1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00619 0.01082 0.01543 0.01787 Eigenvalues --- 0.02838 0.03279 0.03434 0.03508 0.04708 Eigenvalues --- 0.04868 0.05616 0.07232 0.07419 0.08026 Eigenvalues --- 0.08712 0.09324 0.09619 0.10307 0.11083 Eigenvalues --- 0.12499 0.14626 0.15993 0.17668 0.19771 Eigenvalues --- 0.21353 0.26124 0.30569 0.32268 0.34798 Eigenvalues --- 0.35594 0.36614 0.36989 0.37230 0.37327 Eigenvalues --- 0.37666 0.38619 0.41243 0.43337 0.48581 Eigenvalues --- 0.49669 0.84117 Eigenvalue 1 is 7.74D-07 Eigenvector: D32 D34 D33 D29 D26 1 -0.23828 -0.23370 -0.23358 -0.23277 -0.22954 D31 D30 D28 D27 D24 1 -0.22819 -0.22806 -0.22496 -0.22483 0.20281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-2.41932844D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.17701 -0.25236 1.07534 Iteration 1 RMS(Cart)= 0.02340714 RMS(Int)= 0.00042781 Iteration 2 RMS(Cart)= 0.00038822 RMS(Int)= 0.00029978 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05062 0.00000 -0.00090 0.00139 0.00049 2.05112 R2 2.52886 -0.00116 -0.00182 0.00195 -0.00016 2.52870 R3 2.83682 -0.00081 -0.00201 0.00079 -0.00149 2.83533 R4 2.83919 -0.00093 -0.00386 0.00296 -0.00094 2.83825 R5 2.05183 -0.00096 -0.00232 0.00157 -0.00075 2.05108 R6 2.09355 -0.00046 -0.00261 0.00232 -0.00029 2.09326 R7 2.10069 -0.00031 -0.00042 0.00146 0.00104 2.10173 R8 2.91375 0.00001 -0.00136 0.00250 0.00127 2.91502 R9 2.09075 -0.00002 -0.00059 0.00010 -0.00049 2.09026 R10 2.09428 -0.00054 -0.00148 0.00123 -0.00025 2.09404 R11 2.91201 -0.00147 -0.00063 -0.00331 -0.00362 2.90839 R12 2.09282 0.00020 0.00062 -0.00084 -0.00021 2.09261 R13 2.08926 -0.00009 -0.00002 -0.00052 -0.00054 2.08872 R14 2.90493 0.00052 0.00319 -0.00239 0.00090 2.90582 R15 2.09594 0.00004 0.00204 -0.00197 0.00008 2.09601 R16 2.08904 0.00013 0.00068 -0.00138 -0.00070 2.08834 A1 2.14651 0.00011 0.00304 -0.00392 -0.00093 2.14559 A2 2.03125 0.00008 0.00505 -0.00631 -0.00132 2.02994 A3 2.10511 -0.00019 -0.00787 0.00994 0.00223 2.10734 A4 2.08782 0.00000 0.00174 -0.00211 0.00001 2.08783 A5 2.15186 0.00008 0.00046 -0.00048 -0.00022 2.15165 A6 2.04343 -0.00008 -0.00212 0.00249 0.00018 2.04361 A7 1.92919 -0.00005 0.00632 -0.00563 0.00044 1.92963 A8 1.89005 -0.00054 -0.00090 -0.00407 -0.00521 1.88485 A9 1.97965 0.00069 -0.01029 0.01659 0.00706 1.98671 A10 1.84365 0.00023 0.00442 -0.00477 -0.00026 1.84340 A11 1.90791 -0.00013 0.00167 -0.00015 0.00114 1.90905 A12 1.90827 -0.00024 -0.00027 -0.00353 -0.00385 1.90441 A13 1.89512 0.00020 0.00147 -0.00105 -0.00011 1.89501 A14 1.90061 0.00010 -0.00417 0.00595 0.00146 1.90207 A15 2.01027 -0.00027 -0.00107 -0.00182 -0.00146 2.00880 A16 1.84164 0.00016 0.00613 -0.00517 0.00116 1.84280 A17 1.91340 -0.00007 -0.00072 0.00103 -0.00006 1.91335 A18 1.89535 -0.00008 -0.00101 0.00074 -0.00074 1.89461 A19 1.90446 -0.00001 -0.00481 0.00601 0.00097 1.90544 A20 1.91776 -0.00028 -0.00467 0.00486 -0.00036 1.91740 A21 1.98306 -0.00021 0.01344 -0.01938 -0.00465 1.97841 A22 1.84785 0.00010 0.00233 -0.00150 0.00104 1.84889 A23 1.89571 -0.00001 -0.00377 0.00415 -0.00012 1.89559 A24 1.90997 0.00043 -0.00325 0.00706 0.00349 1.91347 A25 1.91668 0.00051 0.01950 -0.02329 -0.00324 1.91343 A26 1.91284 -0.00047 -0.01033 0.01161 0.00126 1.91410 A27 1.93589 0.00032 0.00428 -0.00015 0.00378 1.93968 A28 1.92054 -0.00013 -0.00444 0.00534 0.00079 1.92133 A29 1.92256 -0.00033 -0.00798 0.00827 0.00021 1.92277 A30 1.85451 0.00007 -0.00213 -0.00067 -0.00271 1.85180 D1 3.12796 -0.00008 0.00603 -0.01342 -0.00733 3.12063 D2 0.00013 0.00002 -0.00098 -0.00410 -0.00505 -0.00492 D3 -0.04141 0.00016 0.01878 -0.02642 -0.00770 -0.04911 D4 3.11394 0.00026 0.01176 -0.01710 -0.00542 3.10852 D5 -0.36280 0.00018 0.05180 -0.06433 -0.01243 -0.37523 D6 1.64906 0.00012 0.06000 -0.07542 -0.01546 1.63360 D7 -2.51264 -0.00011 0.05245 -0.07196 -0.01948 -2.53212 D8 2.80480 -0.00005 0.03987 -0.05217 -0.01209 2.79272 D9 -1.46652 -0.00010 0.04807 -0.06327 -0.01512 -1.48164 D10 0.65496 -0.00034 0.04052 -0.05980 -0.01913 0.63583 D11 -0.73893 0.00024 0.00510 0.00064 0.00552 -0.73341 D12 1.37280 0.00011 0.00529 -0.00011 0.00524 1.37804 D13 -2.86812 0.00010 -0.00113 0.00606 0.00495 -2.86318 D14 2.38975 0.00015 0.01169 -0.00813 0.00337 2.39312 D15 -1.78171 0.00002 0.01188 -0.00888 0.00310 -1.77861 D16 0.26055 0.00002 0.00546 -0.00270 0.00280 0.26335 D17 -2.58829 0.00048 -0.12787 0.17896 0.05107 -2.53722 D18 1.69789 0.00014 -0.13369 0.18249 0.04899 1.74688 D19 -0.43550 0.00036 -0.12844 0.17820 0.04987 -0.38563 D20 1.53341 0.00016 -0.12991 0.17459 0.04454 1.57795 D21 -0.46360 -0.00019 -0.13572 0.17812 0.04246 -0.42113 D22 -2.59699 0.00003 -0.13048 0.17383 0.04334 -2.55365 D23 -0.47703 0.00008 -0.13596 0.18233 0.04635 -0.43068 D24 -2.47404 -0.00027 -0.14178 0.18586 0.04427 -2.42976 D25 1.67576 -0.00005 -0.13653 0.18157 0.04515 1.72091 D26 1.80893 -0.00007 0.15492 -0.21096 -0.05581 1.75312 D27 -2.45545 -0.00011 0.15242 -0.20664 -0.05421 -2.50966 D28 -0.30913 0.00009 0.15423 -0.20761 -0.05324 -0.36237 D29 -2.33119 -0.00005 0.15551 -0.21285 -0.05707 -2.38826 D30 -0.31239 -0.00009 0.15301 -0.20853 -0.05547 -0.36786 D31 1.83394 0.00011 0.15483 -0.20950 -0.05450 1.77943 D32 -0.32728 0.00006 0.16187 -0.21804 -0.05612 -0.38340 D33 1.69152 0.00002 0.15936 -0.21372 -0.05452 1.63700 D34 -2.44534 0.00021 0.16118 -0.21469 -0.05356 -2.49889 D35 0.88455 -0.00027 -0.09609 0.12297 0.02726 0.91182 D36 -1.22253 0.00006 -0.09289 0.12005 0.02727 -1.19526 D37 3.02168 0.00025 -0.08303 0.11278 0.02999 3.05166 D38 -1.23838 -0.00011 -0.09612 0.12518 0.02918 -1.20920 D39 2.93772 0.00022 -0.09291 0.12226 0.02919 2.96691 D40 0.89874 0.00041 -0.08305 0.11498 0.03191 0.93065 D41 3.03515 -0.00046 -0.09508 0.12089 0.02613 3.06128 D42 0.92807 -0.00013 -0.09188 0.11797 0.02614 0.95420 D43 -1.11091 0.00005 -0.08201 0.11070 0.02885 -1.08206 Item Value Threshold Converged? Maximum Force 0.001475 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.097577 0.001800 NO RMS Displacement 0.023414 0.001200 NO Predicted change in Energy=-4.986928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049448 -2.663060 1.176527 2 1 0 -1.085263 -2.347812 1.100316 3 6 0 0.979056 -1.860274 0.879373 4 6 0 0.183997 -4.081683 1.605688 5 1 0 -0.701470 -4.476800 2.141264 6 1 0 0.283370 -4.705605 0.690370 7 6 0 1.438704 -4.268876 2.483282 8 1 0 1.889860 -5.251044 2.248117 9 1 0 1.129614 -4.329946 3.545664 10 6 0 2.502346 -3.165090 2.345400 11 1 0 2.411556 -2.464016 3.197751 12 1 0 3.513050 -3.605980 2.421491 13 6 0 2.384724 -2.365182 1.037419 14 1 0 2.650127 -3.007474 0.172974 15 1 0 3.110271 -1.531622 1.034054 16 1 0 0.856764 -0.837773 0.536455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085404 0.000000 3 C 1.338128 2.132586 0.000000 4 C 1.500390 2.207427 2.468666 0.000000 5 H 2.155343 2.400721 3.356001 1.107705 0.000000 6 H 2.125819 2.756882 2.935236 1.112187 1.768433 7 C 2.549677 3.460273 2.930045 1.542563 2.177281 8 H 3.406888 4.312489 3.768335 2.165661 2.706632 9 H 3.127541 3.848930 3.637452 2.172402 2.312309 10 C 2.851307 3.884471 2.484390 2.600396 3.467952 11 H 3.190847 4.079274 2.791314 3.180177 3.854658 12 H 3.889785 4.947016 3.441909 3.460407 4.312659 13 C 2.456273 3.470601 1.501937 2.848247 3.898974 14 H 2.900595 3.904902 2.146520 3.047687 4.155272 15 H 3.359208 4.274701 2.161947 3.923348 4.942607 16 H 2.136021 2.523812 1.085383 3.481211 4.271537 6 7 8 9 10 6 H 0.000000 7 C 2.177169 0.000000 8 H 2.303235 1.106118 0.000000 9 H 3.001659 1.108117 1.763526 0.000000 10 C 3.167991 1.539055 2.176192 2.163774 0.000000 11 H 3.980057 2.171273 2.990234 2.290440 1.107361 12 H 3.825806 2.178568 2.317551 2.732885 1.105303 13 C 3.164445 2.570900 3.168420 3.424456 1.537694 14 H 2.958528 2.897621 3.149260 3.928859 2.183144 15 H 4.264230 3.519512 4.098470 4.249919 2.181151 16 H 3.913131 3.987639 4.845002 4.617907 3.375889 11 12 13 14 15 11 H 0.000000 12 H 1.766338 0.000000 13 C 2.162759 2.174478 0.000000 14 H 3.082457 2.481667 1.109163 0.000000 15 H 2.457468 2.527879 1.105103 1.769557 0.000000 16 H 3.484902 4.274597 2.217793 2.838287 2.409839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.311912 1.418573 -0.192137 2 1 0 0.661501 2.384472 -0.542747 3 6 0 -0.984832 1.095932 -0.121826 4 6 0 1.368286 0.450875 0.253740 5 1 0 2.348571 0.713222 -0.190359 6 1 0 1.497132 0.565105 1.352517 7 6 0 1.039224 -1.021904 -0.065858 8 1 0 1.437562 -1.656535 0.747818 9 1 0 1.591622 -1.325005 -0.977400 10 6 0 -0.454872 -1.326455 -0.274705 11 1 0 -0.665800 -1.385212 -1.360203 12 1 0 -0.695646 -2.324130 0.135621 13 6 0 -1.384806 -0.272876 0.349552 14 1 0 -1.324255 -0.319168 1.456094 15 1 0 -2.436622 -0.491875 0.090757 16 1 0 -1.783535 1.774252 -0.404694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6393637 4.5741490 2.5785365 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4564641537 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.000198 0.000227 -0.018853 Ang= -2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.189903232743E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9999 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 0.000723706 0.000051186 -0.000939676 2 1 0.000020505 -0.000013170 -0.000005878 3 6 -0.000202729 -0.000449799 -0.000310873 4 6 -0.000548470 0.000120678 0.000801122 5 1 0.000398511 0.000313182 -0.000029152 6 1 0.000019364 0.000303783 0.000143112 7 6 0.000037766 -0.000370976 0.000425937 8 1 0.000298924 0.000052892 -0.000282024 9 1 -0.000007546 0.000202096 -0.000472558 10 6 0.000426766 -0.000565172 -0.000194191 11 1 -0.000247077 0.000231775 0.000211826 12 1 -0.000122167 -0.000284960 -0.000000844 13 6 -0.000956477 0.001104671 0.000237167 14 1 -0.000319889 -0.000114238 -0.000068414 15 1 0.000313100 0.000062311 0.000167180 16 1 0.000165714 -0.000644259 0.000317266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104671 RMS 0.000398278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799586 RMS 0.000223377 Search for a local minimum. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 DE= -5.45D-05 DEPred=-4.99D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.5227D+00 7.0860D-01 Trust test= 1.09D+00 RLast= 2.36D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00557 0.01104 0.01522 0.01788 Eigenvalues --- 0.02849 0.03276 0.03417 0.03809 0.04612 Eigenvalues --- 0.04861 0.05591 0.05750 0.07409 0.07589 Eigenvalues --- 0.08707 0.09306 0.09516 0.10315 0.11016 Eigenvalues --- 0.12431 0.14755 0.15999 0.17966 0.19918 Eigenvalues --- 0.21728 0.26776 0.31110 0.34426 0.35064 Eigenvalues --- 0.35452 0.36489 0.36990 0.37285 0.37386 Eigenvalues --- 0.37976 0.39805 0.42077 0.44141 0.48648 Eigenvalues --- 0.49046 0.82448 Eigenvalue 1 is 1.90D-07 Eigenvector: D32 D29 D33 D34 D26 1 -0.23667 -0.23405 -0.23109 -0.23091 -0.23064 D30 D31 D27 D28 D18 1 -0.22847 -0.22829 -0.22507 -0.22488 0.20233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-1.42923448D-05. DidBck=T Rises=F RFO-DIIS coefs: -2.32985 1.71197 0.29527 1.32261 Iteration 1 RMS(Cart)= 0.08387088 RMS(Int)= 0.00390885 Iteration 2 RMS(Cart)= 0.00489309 RMS(Int)= 0.00026772 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00026768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05112 -0.00002 -0.00232 0.00099 -0.00133 2.04979 R2 2.52870 -0.00080 -0.00224 0.00201 -0.00053 2.52817 R3 2.83533 -0.00024 0.00012 -0.00081 -0.00087 2.83446 R4 2.83825 -0.00071 -0.00296 0.00144 -0.00164 2.83661 R5 2.05108 -0.00073 -0.00215 0.00128 -0.00087 2.05021 R6 2.09326 -0.00044 -0.00369 0.00254 -0.00115 2.09211 R7 2.10173 -0.00029 -0.00135 -0.00062 -0.00197 2.09976 R8 2.91502 -0.00013 -0.00450 0.00232 -0.00208 2.91294 R9 2.09026 0.00013 0.00065 -0.00200 -0.00135 2.08891 R10 2.09404 -0.00046 -0.00231 0.00264 0.00033 2.09437 R11 2.90839 -0.00039 0.00673 -0.00591 0.00111 2.90951 R12 2.09261 0.00033 0.00217 -0.00317 -0.00101 2.09160 R13 2.08872 0.00000 0.00120 -0.00131 -0.00011 2.08861 R14 2.90582 0.00021 0.00206 0.00114 0.00335 2.90917 R15 2.09601 0.00004 0.00238 -0.00053 0.00184 2.09786 R16 2.08834 0.00025 0.00320 -0.00400 -0.00080 2.08755 A1 2.14559 0.00001 0.00582 -0.00085 0.00488 2.15046 A2 2.02994 0.00000 0.01083 -0.00463 0.00611 2.03605 A3 2.10734 -0.00001 -0.01635 0.00542 -0.01075 2.09659 A4 2.08783 0.00006 0.00195 -0.00350 -0.00131 2.08651 A5 2.15165 0.00005 0.00191 -0.00027 0.00151 2.15316 A6 2.04361 -0.00012 -0.00375 0.00378 -0.00011 2.04350 A7 1.92963 0.00002 0.00965 -0.00454 0.00490 1.93453 A8 1.88485 -0.00034 0.00711 -0.00083 0.00613 1.89098 A9 1.98671 0.00035 -0.02768 0.00860 -0.01844 1.96827 A10 1.84340 0.00016 0.00640 -0.00219 0.00427 1.84766 A11 1.90905 -0.00009 0.00065 0.00173 0.00217 1.91122 A12 1.90441 -0.00012 0.00632 -0.00363 0.00258 1.90699 A13 1.89501 0.00011 0.00108 0.00269 0.00339 1.89840 A14 1.90207 0.00003 -0.00689 0.00181 -0.00545 1.89661 A15 2.00880 -0.00020 -0.00086 -0.00145 -0.00108 2.00773 A16 1.84280 0.00012 0.00666 -0.00307 0.00378 1.84658 A17 1.91335 -0.00002 0.00005 0.00014 -0.00022 1.91312 A18 1.89461 -0.00002 0.00060 -0.00030 -0.00004 1.89457 A19 1.90544 -0.00003 -0.00789 0.00302 -0.00519 1.90025 A20 1.91740 -0.00015 -0.00653 0.00526 -0.00172 1.91569 A21 1.97841 -0.00009 0.02724 -0.01532 0.01317 1.99158 A22 1.84889 0.00010 0.00204 -0.00227 -0.00002 1.84887 A23 1.89559 -0.00007 -0.00660 0.00708 0.00010 1.89570 A24 1.91347 0.00025 -0.00995 0.00312 -0.00722 1.90625 A25 1.91343 0.00033 0.03082 -0.01329 0.01816 1.93159 A26 1.91410 -0.00038 -0.01544 0.00732 -0.00824 1.90587 A27 1.93968 0.00018 -0.00025 0.00039 -0.00017 1.93951 A28 1.92133 -0.00010 -0.00581 -0.00047 -0.00638 1.91495 A29 1.92277 -0.00020 -0.01345 0.01012 -0.00356 1.91921 A30 1.85180 0.00015 0.00262 -0.00357 -0.00084 1.85096 D1 3.12063 -0.00007 0.01884 -0.00691 0.01196 3.13259 D2 -0.00492 0.00003 0.00840 -0.00733 0.00104 -0.00388 D3 -0.04911 0.00011 0.03558 -0.00954 0.02600 -0.02311 D4 3.10852 0.00021 0.02513 -0.00996 0.01508 3.12360 D5 -0.37523 0.00003 0.10212 -0.03498 0.06717 -0.30806 D6 1.63360 0.00004 0.11903 -0.04049 0.07847 1.71207 D7 -2.53212 -0.00012 0.11423 -0.04012 0.07415 -2.45797 D8 2.79272 -0.00014 0.08648 -0.03257 0.05403 2.84674 D9 -1.48164 -0.00013 0.10339 -0.03808 0.06532 -1.41631 D10 0.63583 -0.00029 0.09859 -0.03771 0.06101 0.69684 D11 -0.73341 0.00020 -0.00421 -0.00542 -0.00984 -0.74325 D12 1.37804 0.00005 -0.00182 -0.00977 -0.01155 1.36649 D13 -2.86318 0.00011 -0.00823 -0.00940 -0.01772 -2.88089 D14 2.39312 0.00011 0.00564 -0.00505 0.00042 2.39354 D15 -1.77861 -0.00005 0.00803 -0.00940 -0.00129 -1.77990 D16 0.26335 0.00002 0.00161 -0.00903 -0.00745 0.25590 D17 -2.53722 0.00039 -0.27287 0.10121 -0.17184 -2.70906 D18 1.74688 0.00017 -0.27768 0.10244 -0.17522 1.57166 D19 -0.38563 0.00031 -0.27257 0.10246 -0.17025 -0.55588 D20 1.57795 0.00017 -0.26611 0.09959 -0.16665 1.41130 D21 -0.42113 -0.00004 -0.27092 0.10083 -0.17002 -0.59116 D22 -2.55365 0.00010 -0.26581 0.10084 -0.16505 -2.71870 D23 -0.43068 0.00010 -0.27760 0.10325 -0.17437 -0.60505 D24 -2.42976 -0.00012 -0.28240 0.10449 -0.17775 -2.60751 D25 1.72091 0.00002 -0.27730 0.10451 -0.17278 1.54813 D26 1.75312 -0.00005 0.31255 -0.11774 0.19494 1.94806 D27 -2.50966 -0.00004 0.30692 -0.11581 0.19104 -2.31863 D28 -0.36237 0.00012 0.30845 -0.11871 0.18972 -0.17265 D29 -2.38826 -0.00006 0.31339 -0.11513 0.19846 -2.18980 D30 -0.36786 -0.00005 0.30776 -0.11320 0.19456 -0.17330 D31 1.77943 0.00011 0.30929 -0.11610 0.19325 1.97268 D32 -0.38340 0.00006 0.32166 -0.11886 0.20281 -0.18059 D33 1.63700 0.00008 0.31603 -0.11693 0.19891 1.83591 D34 -2.49889 0.00023 0.31756 -0.11983 0.19760 -2.30130 D35 0.91182 -0.00026 -0.17773 0.07309 -0.10445 0.80736 D36 -1.19526 0.00006 -0.17454 0.07279 -0.10172 -1.29698 D37 3.05166 0.00006 -0.16643 0.07141 -0.09486 2.95681 D38 -1.20920 -0.00011 -0.18095 0.07430 -0.10666 -1.31586 D39 2.96691 0.00020 -0.17776 0.07401 -0.10393 2.86298 D40 0.93065 0.00020 -0.16965 0.07263 -0.09706 0.83358 D41 3.06128 -0.00033 -0.17440 0.07140 -0.10281 2.95847 D42 0.95420 -0.00001 -0.17120 0.07111 -0.10008 0.85413 D43 -1.08206 -0.00001 -0.16310 0.06973 -0.09321 -1.17527 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.340574 0.001800 NO RMS Displacement 0.083817 0.001200 NO Predicted change in Energy=-1.438495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059934 -2.677225 1.173131 2 1 0 -1.100139 -2.377540 1.104324 3 6 0 0.959398 -1.852481 0.907422 4 6 0 0.205944 -4.098457 1.572130 5 1 0 -0.689771 -4.550246 2.040369 6 1 0 0.398423 -4.690007 0.651447 7 6 0 1.409496 -4.235390 2.525452 8 1 0 1.825995 -5.254710 2.428341 9 1 0 1.045947 -4.156125 3.569415 10 6 0 2.527784 -3.198033 2.316097 11 1 0 2.554667 -2.519190 3.189891 12 1 0 3.509359 -3.705643 2.295951 13 6 0 2.369004 -2.350995 1.040449 14 1 0 2.625388 -2.962783 0.150285 15 1 0 3.088322 -1.512686 1.052416 16 1 0 0.827375 -0.820725 0.599027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084700 0.000000 3 C 1.337849 2.134514 0.000000 4 C 1.499931 2.210486 2.460475 0.000000 5 H 2.158010 2.401090 3.358759 1.107098 0.000000 6 H 2.129210 2.792542 2.903750 1.111143 1.769973 7 C 2.532957 3.430667 2.915281 1.541463 2.177467 8 H 3.431576 4.312006 3.826140 2.166699 2.641188 9 H 3.025276 3.720984 3.521430 2.167505 2.346493 10 C 2.876438 3.911960 2.500942 2.599075 3.501024 11 H 3.305819 4.210376 2.863398 3.260021 3.996621 12 H 3.880493 4.942804 3.444492 3.404523 4.290848 13 C 2.454337 3.469833 1.501067 2.831102 3.897776 14 H 2.887682 3.890019 2.140455 3.027393 4.133127 15 H 3.358904 4.277134 2.160741 3.906970 4.947404 16 H 2.136236 2.528698 1.084924 3.475146 4.276509 6 7 8 9 10 6 H 0.000000 7 C 2.177346 0.000000 8 H 2.348235 1.105403 0.000000 9 H 3.036257 1.108291 1.765620 0.000000 10 C 3.087267 1.539645 2.176011 2.164390 0.000000 11 H 3.975618 2.167543 2.931551 2.258281 1.106828 12 H 3.653942 2.177781 2.291474 2.809456 1.105244 13 C 3.083097 2.583957 3.263843 3.377076 1.539469 14 H 2.862488 2.956237 3.328889 3.950841 2.180736 15 H 4.182307 3.521563 4.182031 4.182624 2.179791 16 H 3.893339 3.963574 4.899374 4.471674 3.389884 11 12 13 14 15 11 H 0.000000 12 H 1.765853 0.000000 13 C 2.163992 2.170661 0.000000 14 H 3.072618 2.436623 1.110139 0.000000 15 H 2.422114 2.555918 1.104682 1.769443 0.000000 16 H 3.546956 4.288980 2.216574 2.832425 2.407540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.451007 1.385963 -0.184817 2 1 0 0.901133 2.308440 -0.535525 3 6 0 -0.870786 1.182078 -0.151126 4 6 0 1.389837 0.318283 0.293144 5 1 0 2.418323 0.506367 -0.070872 6 1 0 1.445388 0.372041 1.401595 7 6 0 0.946454 -1.097364 -0.125740 8 1 0 1.372663 -1.828556 0.585329 9 1 0 1.398671 -1.334192 -1.109469 10 6 0 -0.576508 -1.300388 -0.225100 11 1 0 -0.849786 -1.445989 -1.287732 12 1 0 -0.863637 -2.233702 0.292633 13 6 0 -1.404821 -0.132114 0.339698 14 1 0 -1.368811 -0.149363 1.449119 15 1 0 -2.467922 -0.256861 0.066612 16 1 0 -1.597116 1.923065 -0.468054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6223727 4.5903810 2.5821588 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4790305241 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998950 0.000600 0.000199 0.045803 Ang= 5.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.179895281991E-02 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9999 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 0.000197809 0.000300907 -0.000290573 2 1 -0.000001206 0.000047664 -0.000055087 3 6 -0.000108773 -0.000180985 -0.000285672 4 6 -0.000184629 -0.000168908 0.000548544 5 1 0.000355890 0.000124623 -0.000026311 6 1 -0.000023262 0.000015709 -0.000129097 7 6 -0.000498455 -0.000153936 0.000523766 8 1 0.000089774 -0.000292542 -0.000150888 9 1 0.000066070 -0.000024936 -0.000366307 10 6 0.000253876 0.000088566 -0.000697208 11 1 -0.000064716 0.000478353 0.000223342 12 1 0.000101098 -0.000188197 0.000029475 13 6 -0.000574969 0.000137160 0.000304090 14 1 -0.000192844 -0.000023959 -0.000054185 15 1 0.000466292 0.000267013 0.000216791 16 1 0.000118046 -0.000426532 0.000209318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697208 RMS 0.000274518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508604 RMS 0.000156354 Search for a local minimum. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 26 25 28 27 29 31 33 35 38 39 DE= 1.00D-04 DEPred=-1.44D-04 R=-6.96D-01 Trust test=-6.96D-01 RLast= 8.55D-01 DXMaxT set to 7.50D-01 ITU= -1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.00118 0.00000 0.00670 0.01430 0.01638 Eigenvalues --- 0.02647 0.02936 0.03337 0.03406 0.04295 Eigenvalues --- 0.04864 0.04881 0.05682 0.07563 0.08279 Eigenvalues --- 0.08843 0.09369 0.09910 0.10321 0.10893 Eigenvalues --- 0.12469 0.14650 0.15925 0.18028 0.19785 Eigenvalues --- 0.21442 0.24475 0.29632 0.31562 0.33560 Eigenvalues --- 0.35331 0.36404 0.36827 0.37178 0.37327 Eigenvalues --- 0.37745 0.38540 0.40038 0.41291 0.44130 Eigenvalues --- 0.48712 0.79577 Eigenvalue 2 is 5.27D-07 Eigenvector: D29 D32 D30 D33 D26 1 0.25683 0.25342 0.25059 0.24717 0.24693 D31 D34 D27 D28 D17 1 0.24509 0.24168 0.24068 0.23518 -0.17127 Use linear search instead of GDIIS. RFO step: Lambda=-1.19278213D-03 EMin=-1.17924294D-03 I= 1 Eig= -1.18D-03 Dot1= 7.58D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.58D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.19D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07097979 RMS(Int)= 0.00289756 Iteration 2 RMS(Cart)= 0.00345694 RMS(Int)= 0.00063040 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00063039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04979 0.00002 0.00000 -0.00041 -0.00041 2.04937 R2 2.52817 -0.00030 0.00000 -0.00587 -0.00601 2.52216 R3 2.83446 0.00021 0.00000 -0.00009 -0.00044 2.83401 R4 2.83661 -0.00032 0.00000 -0.00401 -0.00378 2.83282 R5 2.05021 -0.00048 0.00000 0.00991 0.00991 2.06012 R6 2.09211 -0.00035 0.00000 0.00836 0.00836 2.10048 R7 2.09976 0.00009 0.00000 -0.01573 -0.01573 2.08402 R8 2.91294 -0.00017 0.00000 -0.00282 -0.00275 2.91020 R9 2.08891 0.00032 0.00000 0.00076 0.00076 2.08967 R10 2.09437 -0.00037 0.00000 -0.00060 -0.00060 2.09377 R11 2.90951 0.00041 0.00000 0.00166 0.00184 2.91135 R12 2.09160 0.00047 0.00000 -0.00395 -0.00395 2.08765 R13 2.08861 0.00018 0.00000 -0.00117 -0.00117 2.08743 R14 2.90917 -0.00027 0.00000 -0.01750 -0.01750 2.89167 R15 2.09786 0.00001 0.00000 0.00069 0.00069 2.09855 R16 2.08755 0.00051 0.00000 -0.00393 -0.00393 2.08362 A1 2.15046 -0.00005 0.00000 -0.00442 -0.00333 2.14714 A2 2.03605 0.00007 0.00000 -0.02133 -0.02021 2.01584 A3 2.09659 -0.00002 0.00000 0.02572 0.02351 2.12010 A4 2.08651 0.00011 0.00000 0.01723 0.01549 2.10200 A5 2.15316 0.00000 0.00000 -0.01256 -0.01184 2.14132 A6 2.04350 -0.00012 0.00000 -0.00454 -0.00386 2.03964 A7 1.93453 0.00008 0.00000 -0.02590 -0.02496 1.90956 A8 1.89098 -0.00013 0.00000 0.00713 0.00737 1.89835 A9 1.96827 0.00009 0.00000 0.01610 0.01343 1.98170 A10 1.84766 0.00004 0.00000 0.00575 0.00557 1.85323 A11 1.91122 -0.00011 0.00000 -0.01766 -0.01709 1.89413 A12 1.90699 0.00002 0.00000 0.01490 0.01550 1.92250 A13 1.89840 0.00001 0.00000 0.00153 0.00207 1.90047 A14 1.89661 0.00002 0.00000 -0.01431 -0.01377 1.88284 A15 2.00773 -0.00019 0.00000 0.03262 0.03098 2.03870 A16 1.84658 0.00001 0.00000 0.00017 -0.00017 1.84641 A17 1.91312 0.00010 0.00000 -0.01745 -0.01692 1.89620 A18 1.89457 0.00007 0.00000 -0.00505 -0.00470 1.88988 A19 1.90025 0.00010 0.00000 -0.00951 -0.00903 1.89123 A20 1.91569 -0.00011 0.00000 0.00479 0.00528 1.92097 A21 1.99158 0.00005 0.00000 0.00720 0.00553 1.99711 A22 1.84887 0.00006 0.00000 -0.00093 -0.00115 1.84772 A23 1.89570 -0.00020 0.00000 0.00990 0.01038 1.90607 A24 1.90625 0.00010 0.00000 -0.01194 -0.01137 1.89487 A25 1.93159 0.00010 0.00000 0.03026 0.02949 1.96108 A26 1.90587 -0.00021 0.00000 -0.02062 -0.02023 1.88564 A27 1.93951 0.00020 0.00000 -0.01167 -0.01153 1.92797 A28 1.91495 0.00004 0.00000 -0.01361 -0.01371 1.90123 A29 1.91921 -0.00023 0.00000 -0.00374 -0.00297 1.91624 A30 1.85096 0.00009 0.00000 0.01818 0.01798 1.86894 D1 3.13259 -0.00003 0.00000 0.05174 0.05219 -3.09840 D2 -0.00388 0.00005 0.00000 0.02267 0.02322 0.01934 D3 -0.02311 0.00003 0.00000 0.04867 0.04948 0.02638 D4 3.12360 0.00011 0.00000 0.01960 0.02052 -3.13907 D5 -0.30806 -0.00003 0.00000 -0.16636 -0.16625 -0.47431 D6 1.71207 -0.00001 0.00000 -0.16958 -0.16908 1.54299 D7 -2.45797 -0.00001 0.00000 -0.13559 -0.13514 -2.59311 D8 2.84674 -0.00010 0.00000 -0.16359 -0.16384 2.68290 D9 -1.41631 -0.00007 0.00000 -0.16681 -0.16667 -1.58299 D10 0.69684 -0.00007 0.00000 -0.13282 -0.13274 0.56410 D11 -0.74325 0.00006 0.00000 0.04908 0.04997 -0.69328 D12 1.36649 0.00004 0.00000 0.03794 0.03803 1.40452 D13 -2.88089 0.00014 0.00000 0.04081 0.04122 -2.83967 D14 2.39354 -0.00001 0.00000 0.07632 0.07727 2.47081 D15 -1.77990 -0.00003 0.00000 0.06518 0.06533 -1.71457 D16 0.25590 0.00007 0.00000 0.06805 0.06852 0.32442 D17 -2.70906 0.00009 0.00000 0.09355 0.09369 -2.61537 D18 1.57166 0.00007 0.00000 0.10012 0.10005 1.67171 D19 -0.55588 0.00009 0.00000 0.09511 0.09545 -0.46043 D20 1.41130 0.00000 0.00000 0.12883 0.12910 1.54041 D21 -0.59116 -0.00002 0.00000 0.13540 0.13546 -0.45570 D22 -2.71870 0.00000 0.00000 0.13039 0.13087 -2.58784 D23 -0.60505 0.00000 0.00000 0.12344 0.12345 -0.48160 D24 -2.60751 -0.00002 0.00000 0.13001 0.12981 -2.47771 D25 1.54813 0.00000 0.00000 0.12500 0.12521 1.67334 D26 1.94806 -0.00009 0.00000 0.01647 0.01637 1.96443 D27 -2.31863 -0.00002 0.00000 0.01265 0.01281 -2.30581 D28 -0.17265 0.00006 0.00000 0.00586 0.00594 -0.16671 D29 -2.18980 -0.00014 0.00000 0.02847 0.02818 -2.16162 D30 -0.17330 -0.00007 0.00000 0.02465 0.02462 -0.14868 D31 1.97268 0.00001 0.00000 0.01786 0.01774 1.99042 D32 -0.18059 -0.00004 0.00000 0.01651 0.01655 -0.16404 D33 1.83591 0.00003 0.00000 0.01269 0.01299 1.84890 D34 -2.30130 0.00011 0.00000 0.00589 0.00611 -2.29518 D35 0.80736 -0.00011 0.00000 -0.08013 -0.08032 0.72704 D36 -1.29698 0.00006 0.00000 -0.06496 -0.06473 -1.36171 D37 2.95681 0.00006 0.00000 -0.07690 -0.07679 2.88001 D38 -1.31586 -0.00012 0.00000 -0.08000 -0.08012 -1.39598 D39 2.86298 0.00005 0.00000 -0.06483 -0.06453 2.79846 D40 0.83358 0.00005 0.00000 -0.07677 -0.07659 0.75699 D41 2.95847 -0.00014 0.00000 -0.07788 -0.07822 2.88025 D42 0.85413 0.00003 0.00000 -0.06270 -0.06262 0.79150 D43 -1.17527 0.00003 0.00000 -0.07464 -0.07469 -1.24996 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.266630 0.001800 NO RMS Displacement 0.070530 0.001200 NO Predicted change in Energy=-2.920024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052161 -2.695501 1.121332 2 1 0 -1.089812 -2.422763 0.963229 3 6 0 0.962600 -1.859084 0.893275 4 6 0 0.181212 -4.097725 1.599236 5 1 0 -0.710533 -4.449444 2.161883 6 1 0 0.272756 -4.760694 0.722711 7 6 0 1.418816 -4.241129 2.504443 8 1 0 1.841321 -5.254836 2.375238 9 1 0 1.078046 -4.188448 3.557395 10 6 0 2.545938 -3.209178 2.309051 11 1 0 2.599591 -2.577050 3.213471 12 1 0 3.521813 -3.722215 2.240851 13 6 0 2.378639 -2.314721 1.078812 14 1 0 2.677311 -2.886082 0.174618 15 1 0 3.056010 -1.447854 1.152574 16 1 0 0.815710 -0.835513 0.548026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084482 0.000000 3 C 1.334670 2.129559 0.000000 4 C 1.499696 2.196703 2.473957 0.000000 5 H 2.143015 2.384965 3.334472 1.111524 0.000000 6 H 2.128260 2.716682 2.987359 1.102816 1.770578 7 C 2.542781 3.460493 2.911723 1.540009 2.166765 8 H 3.421659 4.313461 3.807820 2.167267 2.684424 9 H 3.072566 3.814047 3.540735 2.155674 2.283547 10 C 2.902526 3.955801 2.516770 2.623982 3.487767 11 H 3.379773 4.324244 2.928912 3.281275 3.945709 12 H 3.883395 4.958627 3.440464 3.422323 4.295096 13 C 2.460811 3.472057 1.499065 2.877261 3.908077 14 H 2.895274 3.876569 2.124012 3.118995 4.227388 15 H 3.349378 4.263114 2.149119 3.935199 4.920884 16 H 2.131064 2.514511 1.090170 3.485635 4.241986 6 7 8 9 10 6 H 0.000000 7 C 2.181277 0.000000 8 H 2.331398 1.105806 0.000000 9 H 3.001898 1.107975 1.765578 0.000000 10 C 3.176638 1.540618 2.164621 2.161490 0.000000 11 H 4.048006 2.160118 2.906570 2.242763 1.104736 12 H 3.733572 2.182051 2.278386 2.814722 1.104623 13 C 3.247204 2.581614 3.257869 3.368349 1.530206 14 H 3.097816 2.974566 3.339551 3.961942 2.162742 15 H 4.348126 3.508609 4.178934 4.148056 2.167920 16 H 3.966403 3.973603 4.890909 4.513014 3.424789 11 12 13 14 15 11 H 0.000000 12 H 1.762921 0.000000 13 C 2.162038 2.153654 0.000000 14 H 3.055515 2.383615 1.110507 0.000000 15 H 2.393888 2.563989 1.102602 1.779975 0.000000 16 H 3.649627 4.303684 2.216424 2.794607 2.399872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.790540 1.235931 -0.149773 2 1 0 1.462566 2.041655 -0.424164 3 6 0 -0.537648 1.367130 -0.142771 4 6 0 1.452451 -0.049594 0.248204 5 1 0 2.441642 -0.126325 -0.252893 6 1 0 1.657903 -0.022393 1.331373 7 6 0 0.627144 -1.301182 -0.103969 8 1 0 0.846111 -2.094023 0.635125 9 1 0 0.991924 -1.686586 -1.076599 10 6 0 -0.900282 -1.122788 -0.196979 11 1 0 -1.203298 -1.261345 -1.250271 12 1 0 -1.410333 -1.920841 0.371485 13 6 0 -1.410572 0.231617 0.299732 14 1 0 -1.429054 0.224532 1.410062 15 1 0 -2.447737 0.387432 -0.040475 16 1 0 -1.039523 2.291205 -0.430306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6146043 4.5776423 2.5390588 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2966894543 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991613 0.002406 -0.002235 0.129200 Ang= 14.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.120462145486E-02 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9999 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 -0.001419591 -0.001793910 0.000494352 2 1 -0.000855445 0.001175627 0.000383223 3 6 0.000054587 0.002762420 -0.001717089 4 6 -0.000918784 0.003303186 0.003748754 5 1 0.000806990 -0.000765467 -0.001298140 6 1 0.000926848 -0.001775428 -0.002593863 7 6 0.001514897 -0.001968026 0.001151936 8 1 -0.000653025 -0.000874097 -0.000284008 9 1 0.000562345 -0.000043962 0.000456356 10 6 -0.002649855 -0.001401364 0.001822601 11 1 0.000176168 0.001664422 0.001039624 12 1 0.000456066 -0.001436298 0.000875686 13 6 -0.002084533 0.001558685 -0.003042070 14 1 0.001103240 0.000714277 -0.001292785 15 1 0.002121288 0.001039050 -0.000530756 16 1 0.000858804 -0.002159115 0.000786179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003748754 RMS 0.001565360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004889581 RMS 0.000961516 Search for a local minimum. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 36 37 40 38 ITU= 0 -1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93000. Iteration 1 RMS(Cart)= 0.08659686 RMS(Int)= 0.00424105 Iteration 2 RMS(Cart)= 0.00522728 RMS(Int)= 0.00009220 Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00009116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04937 0.00106 0.00162 0.00000 0.00162 2.05099 R2 2.52216 0.00203 0.00608 0.00000 0.00603 2.52819 R3 2.83401 0.00092 0.00122 0.00000 0.00118 2.83519 R4 2.83282 0.00012 0.00505 0.00000 0.00504 2.83786 R5 2.06012 -0.00239 -0.00841 0.00000 -0.00841 2.05171 R6 2.10048 -0.00106 -0.00671 0.00000 -0.00671 2.09376 R7 2.08402 0.00321 0.01647 0.00000 0.01647 2.10049 R8 2.91020 0.00074 0.00449 0.00000 0.00446 2.91465 R9 2.08967 0.00058 0.00055 0.00000 0.00055 2.09022 R10 2.09377 0.00026 0.00025 0.00000 0.00025 2.09402 R11 2.91135 0.00015 -0.00275 0.00000 -0.00271 2.90864 R12 2.08765 0.00181 0.00461 0.00000 0.00461 2.09226 R13 2.08743 0.00102 0.00120 0.00000 0.00120 2.08863 R14 2.89167 0.00489 0.01316 0.00000 0.01324 2.90491 R15 2.09855 0.00098 -0.00236 0.00000 -0.00236 2.09619 R16 2.08362 0.00208 0.00440 0.00000 0.00440 2.08801 A1 2.14714 -0.00071 -0.00144 0.00000 -0.00148 2.14565 A2 2.01584 0.00079 0.01311 0.00000 0.01307 2.02891 A3 2.12010 -0.00008 -0.01186 0.00000 -0.01177 2.10832 A4 2.10200 0.00008 -0.01318 0.00000 -0.01304 2.08896 A5 2.14132 0.00053 0.00961 0.00000 0.00956 2.15087 A6 2.03964 -0.00061 0.00369 0.00000 0.00364 2.04328 A7 1.90956 -0.00003 0.01866 0.00000 0.01863 1.92819 A8 1.89835 -0.00023 -0.01256 0.00000 -0.01260 1.88574 A9 1.98170 0.00106 0.00466 0.00000 0.00484 1.98654 A10 1.85323 -0.00005 -0.00915 0.00000 -0.00914 1.84409 A11 1.89413 -0.00048 0.01388 0.00000 0.01382 1.90796 A12 1.92250 -0.00033 -0.01682 0.00000 -0.01684 1.90566 A13 1.90047 0.00010 -0.00508 0.00000 -0.00515 1.89532 A14 1.88284 0.00051 0.01788 0.00000 0.01776 1.90060 A15 2.03870 -0.00132 -0.02781 0.00000 -0.02751 2.01120 A16 1.84641 -0.00028 -0.00336 0.00000 -0.00331 1.84310 A17 1.89620 0.00086 0.01594 0.00000 0.01586 1.91207 A18 1.88988 0.00020 0.00440 0.00000 0.00431 1.89418 A19 1.89123 0.00030 0.01322 0.00000 0.01308 1.90431 A20 1.92097 -0.00149 -0.00332 0.00000 -0.00344 1.91753 A21 1.99711 0.00129 -0.01739 0.00000 -0.01695 1.98016 A22 1.84772 0.00019 0.00109 0.00000 0.00115 1.84887 A23 1.90607 -0.00067 -0.00975 0.00000 -0.00985 1.89622 A24 1.89487 0.00030 0.01729 0.00000 0.01713 1.91200 A25 1.96108 -0.00135 -0.04431 0.00000 -0.04402 1.91705 A26 1.88564 0.00029 0.02648 0.00000 0.02635 1.91199 A27 1.92797 0.00086 0.01089 0.00000 0.01083 1.93880 A28 1.90123 0.00084 0.01869 0.00000 0.01867 1.91990 A29 1.91624 0.00036 0.00607 0.00000 0.00592 1.92215 A30 1.86894 -0.00099 -0.01594 0.00000 -0.01589 1.85305 D1 -3.09840 0.00031 -0.05966 0.00000 -0.05964 3.12514 D2 0.01934 0.00033 -0.02256 0.00000 -0.02260 -0.00326 D3 0.02638 0.00048 -0.07020 0.00000 -0.07025 -0.04387 D4 -3.13907 0.00051 -0.03310 0.00000 -0.03321 3.11091 D5 -0.47431 0.00081 0.09214 0.00000 0.09213 -0.38218 D6 1.54299 0.00060 0.08427 0.00000 0.08424 1.62723 D7 -2.59311 0.00074 0.05672 0.00000 0.05674 -2.53637 D8 2.68290 0.00066 0.10213 0.00000 0.10218 2.78508 D9 -1.58299 0.00045 0.09426 0.00000 0.09429 -1.48870 D10 0.56410 0.00058 0.06671 0.00000 0.06678 0.63088 D11 -0.69328 0.00023 -0.03731 0.00000 -0.03748 -0.73076 D12 1.40452 0.00064 -0.02463 0.00000 -0.02466 1.37987 D13 -2.83967 0.00009 -0.02186 0.00000 -0.02197 -2.86164 D14 2.47081 0.00018 -0.07225 0.00000 -0.07237 2.39844 D15 -1.71457 0.00060 -0.05956 0.00000 -0.05954 -1.77411 D16 0.32442 0.00005 -0.05680 0.00000 -0.05686 0.26757 D17 -2.61537 -0.00033 0.07268 0.00000 0.07264 -2.54273 D18 1.67171 -0.00032 0.06991 0.00000 0.06992 1.74162 D19 -0.46043 -0.00008 0.06956 0.00000 0.06955 -0.39088 D20 1.54041 -0.00065 0.03492 0.00000 0.03489 1.57530 D21 -0.45570 -0.00064 0.03215 0.00000 0.03216 -0.42354 D22 -2.58784 -0.00040 0.03179 0.00000 0.03180 -2.55604 D23 -0.48160 -0.00013 0.04736 0.00000 0.04735 -0.43425 D24 -2.47771 -0.00012 0.04459 0.00000 0.04462 -2.43309 D25 1.67334 0.00013 0.04424 0.00000 0.04426 1.71760 D26 1.96443 -0.00024 -0.19652 0.00000 -0.19653 1.76791 D27 -2.30581 -0.00065 -0.18958 0.00000 -0.18966 -2.49547 D28 -0.16671 -0.00047 -0.18196 0.00000 -0.18203 -0.34874 D29 -2.16162 -0.00037 -0.21078 0.00000 -0.21072 -2.37234 D30 -0.14868 -0.00078 -0.20383 0.00000 -0.20384 -0.35252 D31 1.99042 -0.00060 -0.19622 0.00000 -0.19622 1.79420 D32 -0.16404 -0.00015 -0.20401 0.00000 -0.20400 -0.36804 D33 1.84890 -0.00056 -0.19707 0.00000 -0.19713 1.65177 D34 -2.29518 -0.00038 -0.18945 0.00000 -0.18950 -2.48469 D35 0.72704 0.00043 0.17184 0.00000 0.17184 0.89889 D36 -1.36171 0.00035 0.15480 0.00000 0.15474 -1.20697 D37 2.88001 0.00086 0.15963 0.00000 0.15963 3.03964 D38 -1.39598 -0.00034 0.17370 0.00000 0.17369 -1.22229 D39 2.79846 -0.00042 0.15666 0.00000 0.15658 2.95504 D40 0.75699 0.00008 0.16150 0.00000 0.16147 0.91846 D41 2.88025 -0.00037 0.16835 0.00000 0.16840 3.04865 D42 0.79150 -0.00046 0.15131 0.00000 0.15130 0.94280 D43 -1.24996 0.00005 0.15615 0.00000 0.15618 -1.09378 Item Value Threshold Converged? Maximum Force 0.004890 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.329307 0.001800 NO RMS Displacement 0.087908 0.001200 NO Predicted change in Energy=-7.802774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050153 -2.665665 1.172994 2 1 0 -1.086475 -2.353694 1.091313 3 6 0 0.977208 -1.860173 0.880451 4 6 0 0.183969 -4.083093 1.605483 5 1 0 -0.701665 -4.475560 2.143278 6 1 0 0.282740 -4.709726 0.692752 7 6 0 1.437743 -4.267060 2.484748 8 1 0 1.887099 -5.251691 2.256649 9 1 0 1.126505 -4.320368 3.546911 10 6 0 2.505878 -3.167981 2.342616 11 1 0 2.425329 -2.471322 3.199366 12 1 0 3.514945 -3.614156 2.408211 13 6 0 2.383931 -2.361077 1.039906 14 1 0 2.651567 -2.998404 0.172360 15 1 0 3.105916 -1.524657 1.041663 16 1 0 0.852723 -0.837610 0.537445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085339 0.000000 3 C 1.337861 2.132326 0.000000 4 C 1.500321 2.206631 2.469063 0.000000 5 H 2.154446 2.399380 3.354639 1.107972 0.000000 6 H 2.125943 2.753994 2.938957 1.111531 1.768590 7 C 2.549314 3.460392 2.928988 1.542368 2.176497 8 H 3.408047 4.312602 3.771501 2.165708 2.704983 9 H 3.123788 3.846434 3.631097 2.171132 2.310082 10 C 2.855457 3.890222 2.486991 2.602317 3.469558 11 H 3.204991 4.097621 2.801415 3.187783 3.861397 12 H 3.890414 4.949349 3.442473 3.458276 4.311845 13 C 2.456675 3.470794 1.501732 2.850447 3.899919 14 H 2.900220 3.902959 2.144864 3.052774 4.160610 15 H 3.358560 4.273864 2.161009 3.924444 4.941565 16 H 2.135625 2.523048 1.085718 3.481537 4.269602 6 7 8 9 10 6 H 0.000000 7 C 2.177438 0.000000 8 H 2.305096 1.106096 0.000000 9 H 3.001627 1.108107 1.763702 0.000000 10 C 3.168812 1.539185 2.175345 2.163561 0.000000 11 H 3.985505 2.170410 2.984771 2.286198 1.107177 12 H 3.819715 2.178741 2.313953 2.738616 1.105256 13 C 3.170437 2.572083 3.175367 3.421260 1.537211 14 H 2.968294 2.903446 3.163222 3.932048 2.181741 15 H 4.270448 3.519385 4.105179 4.243859 2.180146 16 H 3.916923 3.986900 4.848681 4.611014 3.379674 11 12 13 14 15 11 H 0.000000 12 H 1.766142 0.000000 13 C 2.162668 2.172938 0.000000 14 H 3.080871 2.474592 1.109257 0.000000 15 H 2.452561 2.529973 1.104928 1.770326 0.000000 16 H 3.496845 4.277429 2.217660 2.835165 2.408973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.344904 1.412143 -0.189263 2 1 0 0.717061 2.371413 -0.534605 3 6 0 -0.958688 1.118576 -0.123409 4 6 0 1.379180 0.419504 0.253350 5 1 0 2.363638 0.659597 -0.194758 6 1 0 1.514399 0.529475 1.351131 7 6 0 1.015491 -1.044423 -0.068436 8 1 0 1.404941 -1.690558 0.740445 9 1 0 1.555831 -1.355393 -0.984531 10 6 0 -0.485706 -1.318670 -0.269150 11 1 0 -0.700232 -1.385114 -1.353311 12 1 0 -0.746820 -2.306244 0.152879 13 6 0 -1.392279 -0.240396 0.346050 14 1 0 -1.338017 -0.285450 1.453063 15 1 0 -2.447380 -0.434410 0.081502 16 1 0 -1.740832 1.816284 -0.406673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6352062 4.5760492 2.5751565 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4410217739 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000291 -0.000088 0.011493 Ang= 1.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986578 -0.002830 0.001917 -0.163256 Ang= -18.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.190382808395E-02 A.U. after 8 cycles NFock= 7 Conv=0.65D-08 -V/T= 0.9999 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 0.000583564 -0.000075689 -0.000809222 2 1 -0.000039637 0.000072842 0.000027161 3 6 -0.000151760 -0.000211891 -0.000392319 4 6 -0.000577894 0.000338155 0.001011205 5 1 0.000426906 0.000239006 -0.000122012 6 1 0.000086391 0.000168801 -0.000054986 7 6 0.000159687 -0.000485835 0.000441761 8 1 0.000229617 -0.000018742 -0.000287389 9 1 0.000041863 0.000171740 -0.000406078 10 6 0.000169095 -0.000547069 -0.000060545 11 1 -0.000231502 0.000349727 0.000255579 12 1 -0.000079689 -0.000352877 0.000075534 13 6 -0.001058532 0.001052275 0.000016171 14 1 -0.000215383 -0.000071644 -0.000153225 15 1 0.000445978 0.000118823 0.000109165 16 1 0.000211295 -0.000747624 0.000349199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058532 RMS 0.000401715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838682 RMS 0.000219202 Search for a local minimum. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 40 41 ITU= 0 0 -1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00000 0.00272 0.00765 0.01338 0.01706 Eigenvalues --- 0.02814 0.03254 0.03328 0.04187 0.04715 Eigenvalues --- 0.04799 0.05390 0.05690 0.07573 0.07896 Eigenvalues --- 0.08739 0.09250 0.09546 0.10408 0.11213 Eigenvalues --- 0.12397 0.14809 0.15969 0.18629 0.19131 Eigenvalues --- 0.21567 0.24875 0.30371 0.33279 0.33947 Eigenvalues --- 0.35813 0.36554 0.36904 0.37192 0.37351 Eigenvalues --- 0.37995 0.39224 0.41396 0.43180 0.47751 Eigenvalues --- 0.56467 0.90782 Eigenvalue 1 is 8.63D-07 Eigenvector: D32 D29 D26 D34 D31 1 -0.22981 -0.22948 -0.22865 -0.22497 -0.22464 D33 D30 D28 D27 D17 1 -0.22457 -0.22424 -0.22381 -0.22340 0.21278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-1.49842866D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89674 0.10326 Iteration 1 RMS(Cart)= 0.10879873 RMS(Int)= 0.10460771 Iteration 2 RMS(Cart)= 0.08913568 RMS(Int)= 0.01565307 Iteration 3 RMS(Cart)= 0.01327536 RMS(Int)= 0.00638709 Iteration 4 RMS(Cart)= 0.00018649 RMS(Int)= 0.00638452 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00638452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05099 0.00006 -0.00017 0.00547 0.00530 2.05629 R2 2.52819 -0.00061 -0.00062 0.00083 0.00619 2.53438 R3 2.83519 -0.00017 -0.00012 -0.00783 -0.00640 2.82880 R4 2.83786 -0.00068 -0.00052 -0.00670 -0.00238 2.83548 R5 2.05171 -0.00084 0.00087 -0.00505 -0.00418 2.04753 R6 2.09376 -0.00049 0.00069 -0.00102 -0.00032 2.09344 R7 2.10049 -0.00004 -0.00170 0.00563 0.00393 2.10442 R8 2.91465 -0.00008 -0.00046 0.00980 0.00377 2.91842 R9 2.09022 0.00017 -0.00006 -0.00337 -0.00342 2.08680 R10 2.09402 -0.00041 -0.00003 0.00135 0.00132 2.09534 R11 2.90864 -0.00035 0.00028 -0.02388 -0.02985 2.87879 R12 2.09226 0.00043 -0.00048 -0.00153 -0.00200 2.09026 R13 2.08863 0.00007 -0.00012 -0.00379 -0.00392 2.08471 R14 2.90491 0.00048 -0.00137 0.01287 0.01182 2.91673 R15 2.09619 0.00011 0.00024 0.00150 0.00174 2.09793 R16 2.08801 0.00038 -0.00045 -0.00553 -0.00598 2.08203 A1 2.14565 -0.00004 0.00015 -0.01077 -0.00643 2.13922 A2 2.02891 0.00006 -0.00135 -0.01662 -0.01388 2.01503 A3 2.10832 -0.00002 0.00122 0.02748 0.02045 2.12878 A4 2.08896 0.00006 0.00135 0.00157 -0.00256 2.08641 A5 2.15087 0.00008 -0.00099 -0.00258 -0.00085 2.15003 A6 2.04328 -0.00015 -0.00038 0.00084 0.00319 2.04647 A7 1.92819 0.00002 -0.00192 -0.00523 -0.00159 1.92660 A8 1.88574 -0.00032 0.00130 -0.03224 -0.02250 1.86324 A9 1.98654 0.00038 -0.00050 0.05502 0.03108 2.01762 A10 1.84409 0.00014 0.00094 -0.00395 -0.00604 1.83805 A11 1.90796 -0.00012 -0.00143 0.00787 0.01529 1.92324 A12 1.90566 -0.00012 0.00174 -0.02671 -0.02075 1.88491 A13 1.89532 0.00012 0.00053 0.00346 0.01238 1.90770 A14 1.90060 0.00006 -0.00183 0.00861 0.01722 1.91782 A15 2.01120 -0.00028 0.00284 -0.00888 -0.03744 1.97375 A16 1.84310 0.00009 0.00034 0.00541 0.00102 1.84412 A17 1.91207 0.00004 -0.00164 -0.00191 0.00490 1.91696 A18 1.89418 0.00000 -0.00044 -0.00539 0.00483 1.89901 A19 1.90431 0.00002 -0.00135 0.00859 0.01220 1.91651 A20 1.91753 -0.00025 0.00036 -0.00095 0.00858 1.92611 A21 1.98016 0.00000 0.00175 -0.04002 -0.06148 1.91868 A22 1.84887 0.00010 -0.00012 0.00575 0.00178 1.85065 A23 1.89622 -0.00011 0.00102 0.00691 0.01338 1.90960 A24 1.91200 0.00025 -0.00177 0.02284 0.02914 1.94114 A25 1.91705 0.00021 0.00455 -0.03258 -0.03705 1.88000 A26 1.91199 -0.00031 -0.00272 0.01043 0.00836 1.92035 A27 1.93880 0.00022 -0.00112 0.02044 0.02415 1.96295 A28 1.91990 -0.00004 -0.00193 0.00140 0.00083 1.92073 A29 1.92215 -0.00017 -0.00061 0.01660 0.01982 1.94197 A30 1.85305 0.00007 0.00164 -0.01531 -0.01495 1.83810 D1 3.12514 -0.00004 0.00616 -0.05155 -0.04797 3.07717 D2 -0.00326 0.00005 0.00233 -0.03619 -0.03492 -0.03818 D3 -0.04387 0.00013 0.00725 -0.04763 -0.04045 -0.08433 D4 3.11091 0.00022 0.00343 -0.03227 -0.02740 3.08350 D5 -0.38218 0.00008 -0.00951 -0.13969 -0.15206 -0.53424 D6 1.62723 0.00008 -0.00870 -0.16542 -0.17247 1.45475 D7 -2.53637 -0.00006 -0.00586 -0.18666 -0.19528 -2.73165 D8 2.78508 -0.00008 -0.01055 -0.14339 -0.15914 2.62594 D9 -1.48870 -0.00008 -0.00974 -0.16912 -0.17956 -1.66826 D10 0.63088 -0.00022 -0.00690 -0.19036 -0.20236 0.42852 D11 -0.73076 0.00019 0.00387 0.04216 0.04913 -0.68163 D12 1.37987 0.00008 0.00255 0.02996 0.03234 1.41221 D13 -2.86164 0.00011 0.00227 0.02976 0.03382 -2.82782 D14 2.39844 0.00010 0.00747 0.02771 0.03682 2.43527 D15 -1.77411 0.00000 0.00615 0.01551 0.02003 -1.75408 D16 0.26757 0.00002 0.00587 0.01531 0.02151 0.28908 D17 -2.54273 0.00033 -0.00750 0.45402 0.44919 -2.09354 D18 1.74162 0.00013 -0.00722 0.44127 0.43184 2.17346 D19 -0.39088 0.00028 -0.00718 0.44790 0.43871 0.04783 D20 1.57530 0.00011 -0.00360 0.41512 0.41523 1.99052 D21 -0.42354 -0.00008 -0.00332 0.40237 0.39787 -0.02567 D22 -2.55604 0.00007 -0.00328 0.40900 0.40474 -2.15130 D23 -0.43425 0.00008 -0.00489 0.43022 0.42565 -0.00860 D24 -2.43309 -0.00012 -0.00461 0.41747 0.40830 -2.02479 D25 1.71760 0.00003 -0.00457 0.42410 0.41517 2.13277 D26 1.76791 -0.00008 0.02029 -0.47576 -0.45560 1.31230 D27 -2.49547 -0.00009 0.01958 -0.46451 -0.44144 -2.93691 D28 -0.34874 0.00005 0.01880 -0.46400 -0.44073 -0.78948 D29 -2.37234 -0.00009 0.02176 -0.47914 -0.46235 -2.83468 D30 -0.35252 -0.00010 0.02105 -0.46789 -0.44818 -0.80071 D31 1.79420 0.00004 0.02026 -0.46738 -0.44747 1.34673 D32 -0.36804 0.00004 0.02106 -0.47668 -0.45582 -0.82386 D33 1.65177 0.00003 0.02035 -0.46543 -0.44166 1.21011 D34 -2.48469 0.00017 0.01957 -0.46492 -0.44095 -2.92564 D35 0.89889 -0.00018 -0.01774 0.23204 0.20909 1.10798 D36 -1.20697 0.00009 -0.01598 0.23898 0.22135 -0.98562 D37 3.03964 0.00013 -0.01648 0.24698 0.22733 -3.01621 D38 -1.22229 -0.00012 -0.01793 0.24264 0.22432 -0.99797 D39 2.95504 0.00015 -0.01617 0.24958 0.23658 -3.09157 D40 0.91846 0.00019 -0.01667 0.25758 0.24256 1.16102 D41 3.04865 -0.00031 -0.01739 0.21962 0.19790 -3.03663 D42 0.94280 -0.00004 -0.01562 0.22656 0.21016 1.15296 D43 -1.09378 0.00000 -0.01613 0.23456 0.21614 -0.87764 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.809582 0.001800 NO RMS Displacement 0.199631 0.001200 NO Predicted change in Energy=-4.188350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024402 -2.646944 1.169023 2 1 0 -1.054007 -2.308346 1.072479 3 6 0 1.021826 -1.887240 0.812782 4 6 0 0.149173 -4.033708 1.705282 5 1 0 -0.676155 -4.284815 2.400265 6 1 0 0.029494 -4.728561 0.843319 7 6 0 1.512604 -4.326836 2.368748 8 1 0 2.012101 -5.150119 1.828236 9 1 0 1.357178 -4.698011 3.401957 10 6 0 2.427626 -3.109805 2.416607 11 1 0 2.083682 -2.412990 3.203784 12 1 0 3.450530 -3.409660 2.700802 13 6 0 2.415691 -2.388531 1.052090 14 1 0 2.709807 -3.093413 0.246401 15 1 0 3.164777 -1.581230 1.020246 16 1 0 0.917331 -0.902028 0.374124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088143 0.000000 3 C 1.341138 2.133976 0.000000 4 C 1.496936 2.196578 2.483024 0.000000 5 H 2.150200 2.410854 3.339402 1.107800 0.000000 6 H 2.107633 2.661564 3.009777 1.113609 1.766050 7 C 2.573668 3.513134 2.934880 1.544362 2.189389 8 H 3.293598 4.248277 3.557832 2.175314 2.881438 9 H 3.331911 4.117132 3.836238 2.186156 2.304031 10 C 2.789829 3.817170 2.458291 2.559478 3.318790 11 H 2.939218 3.794536 2.668491 2.935057 3.430170 12 H 3.873400 4.914792 3.432344 3.504205 4.229154 13 C 2.456523 3.470684 1.500474 2.875825 3.869493 14 H 2.920011 3.932560 2.150563 3.093434 4.186085 15 H 3.365819 4.281304 2.174608 3.946871 4.895567 16 H 2.136225 2.520239 1.083505 3.488477 4.252963 6 7 8 9 10 6 H 0.000000 7 C 2.165164 0.000000 8 H 2.253554 1.104285 0.000000 9 H 2.882761 1.108806 1.763498 0.000000 10 C 3.293424 1.523391 2.163728 2.153874 0.000000 11 H 3.892731 2.164768 3.064169 2.405910 1.106118 12 H 4.110138 2.169569 2.420671 2.556089 1.103182 13 C 3.348621 2.511211 2.896835 3.460639 1.543466 14 H 3.195950 2.731114 2.686826 3.789706 2.188536 15 H 4.446009 3.476562 3.836467 4.319061 2.197671 16 H 3.956103 4.007766 4.621606 4.875523 3.365562 11 12 13 14 15 11 H 0.000000 12 H 1.764827 0.000000 13 C 2.177296 2.198146 0.000000 14 H 3.098568 2.583170 1.110179 0.000000 15 H 2.574574 2.499816 1.101761 1.758560 0.000000 16 H 3.413262 4.256612 2.216847 2.833982 2.435118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.084633 1.441557 -0.182353 2 1 0 0.266835 2.459613 -0.520615 3 6 0 -1.149973 0.934284 -0.051698 4 6 0 1.307771 0.646680 0.153684 5 1 0 2.162718 0.971177 -0.471608 6 1 0 1.588273 0.914963 1.197459 7 6 0 1.147034 -0.887629 0.082154 8 1 0 1.358485 -1.323471 1.074512 9 1 0 1.908638 -1.315146 -0.600954 10 6 0 -0.234812 -1.322176 -0.389430 11 1 0 -0.325662 -1.163427 -1.480320 12 1 0 -0.373195 -2.404438 -0.226428 13 6 0 -1.321232 -0.503929 0.340262 14 1 0 -1.207411 -0.614709 1.439021 15 1 0 -2.329398 -0.885335 0.112206 16 1 0 -2.049805 1.508050 -0.238990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7004538 4.5806690 2.6041518 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7522794768 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996397 -0.004145 0.002873 -0.084662 Ang= -9.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.184073453303E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9999 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 0.002414711 0.004836266 -0.001408114 2 1 0.000817785 -0.000268832 -0.001064298 3 6 -0.003103150 -0.002211025 0.000149559 4 6 -0.001551306 -0.005123676 -0.000507689 5 1 0.001183388 0.001029950 0.000730934 6 1 -0.001061321 -0.000868042 0.000284429 7 6 -0.005242596 -0.003320698 0.003618729 8 1 0.000331484 -0.000806845 -0.000926920 9 1 -0.001153441 -0.000458947 -0.001060519 10 6 0.005694523 0.004158731 -0.003065305 11 1 0.000225529 0.001249291 0.000499452 12 1 0.000978799 0.000306210 -0.001073141 13 6 0.001314884 -0.000516553 0.002120557 14 1 -0.000340921 0.000164997 0.000158759 15 1 -0.000536407 0.001575645 0.001267945 16 1 0.000028039 0.000253527 0.000275623 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694523 RMS 0.002100329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008267805 RMS 0.001234199 Search for a local minimum. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 38 42 41 DE= 6.31D-05 DEPred=-4.19D-04 R=-1.51D-01 Trust test=-1.51D-01 RLast= 2.01D+00 DXMaxT set to 3.75D-01 ITU= -1 0 0 -1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.39619. Iteration 1 RMS(Cart)= 0.08026854 RMS(Int)= 0.00382243 Iteration 2 RMS(Cart)= 0.00448571 RMS(Int)= 0.00156649 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00156648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00156648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05629 -0.00076 -0.00210 0.00000 -0.00210 2.05419 R2 2.53438 -0.00234 -0.00245 0.00000 -0.00386 2.53052 R3 2.82880 0.00401 0.00253 0.00000 0.00216 2.83096 R4 2.83548 0.00053 0.00094 0.00000 -0.00017 2.83531 R5 2.04753 0.00012 0.00166 0.00000 0.00166 2.04918 R6 2.09344 -0.00066 0.00013 0.00000 0.00013 2.09357 R7 2.10442 0.00044 -0.00156 0.00000 -0.00156 2.10286 R8 2.91842 0.00043 -0.00149 0.00000 -0.00020 2.91822 R9 2.08680 0.00121 0.00136 0.00000 0.00136 2.08815 R10 2.09534 -0.00067 -0.00052 0.00000 -0.00052 2.09482 R11 2.87879 0.00827 0.01182 0.00000 0.01329 2.89208 R12 2.09026 0.00107 0.00079 0.00000 0.00079 2.09105 R13 2.08471 0.00055 0.00155 0.00000 0.00155 2.08626 R14 2.91673 -0.00248 -0.00468 0.00000 -0.00476 2.91197 R15 2.09793 -0.00031 -0.00069 0.00000 -0.00069 2.09724 R16 2.08203 0.00075 0.00237 0.00000 0.00237 2.08440 A1 2.13922 -0.00126 0.00255 0.00000 0.00154 2.14076 A2 2.01503 -0.00043 0.00550 0.00000 0.00451 2.01954 A3 2.12878 0.00169 -0.00810 0.00000 -0.00611 2.12267 A4 2.08641 0.00093 0.00101 0.00000 0.00239 2.08879 A5 2.15003 -0.00043 0.00034 0.00000 -0.00034 2.14969 A6 2.04647 -0.00051 -0.00127 0.00000 -0.00194 2.04453 A7 1.92660 0.00050 0.00063 0.00000 -0.00078 1.92582 A8 1.86324 0.00083 0.00892 0.00000 0.00701 1.87025 A9 2.01762 -0.00163 -0.01232 0.00000 -0.00674 2.01088 A10 1.83805 -0.00013 0.00239 0.00000 0.00308 1.84113 A11 1.92324 0.00017 -0.00606 0.00000 -0.00822 1.91502 A12 1.88491 0.00041 0.00822 0.00000 0.00729 1.89220 A13 1.90770 -0.00053 -0.00490 0.00000 -0.00707 1.90063 A14 1.91782 -0.00035 -0.00682 0.00000 -0.00931 1.90852 A15 1.97375 -0.00033 0.01483 0.00000 0.02260 1.99635 A16 1.84412 0.00000 -0.00040 0.00000 0.00081 1.84493 A17 1.91696 0.00029 -0.00194 0.00000 -0.00411 1.91285 A18 1.89901 0.00094 -0.00191 0.00000 -0.00449 1.89452 A19 1.91651 -0.00041 -0.00483 0.00000 -0.00615 1.91036 A20 1.92611 0.00108 -0.00340 0.00000 -0.00569 1.92042 A21 1.91868 0.00063 0.02436 0.00000 0.03025 1.94894 A22 1.85065 0.00023 -0.00071 0.00000 0.00032 1.85097 A23 1.90960 -0.00089 -0.00530 0.00000 -0.00678 1.90281 A24 1.94114 -0.00068 -0.01154 0.00000 -0.01350 1.92764 A25 1.88000 0.00014 0.01468 0.00000 0.01698 1.89698 A26 1.92035 -0.00070 -0.00331 0.00000 -0.00355 1.91680 A27 1.96295 0.00011 -0.00957 0.00000 -0.01073 1.95222 A28 1.92073 0.00026 -0.00033 0.00000 -0.00063 1.92010 A29 1.94197 -0.00047 -0.00785 0.00000 -0.00888 1.93309 A30 1.83810 0.00065 0.00592 0.00000 0.00626 1.84437 D1 3.07717 -0.00033 0.01901 0.00000 0.01968 3.09685 D2 -0.03818 0.00005 0.01384 0.00000 0.01407 -0.02411 D3 -0.08433 -0.00018 0.01603 0.00000 0.01606 -0.06827 D4 3.08350 0.00019 0.01086 0.00000 0.01045 3.09395 D5 -0.53424 -0.00115 0.06025 0.00000 0.06090 -0.47334 D6 1.45475 -0.00060 0.06833 0.00000 0.06795 1.52270 D7 -2.73165 -0.00050 0.07737 0.00000 0.07810 -2.65355 D8 2.62594 -0.00127 0.06305 0.00000 0.06430 2.69024 D9 -1.66826 -0.00073 0.07114 0.00000 0.07135 -1.59691 D10 0.42852 -0.00062 0.08018 0.00000 0.08151 0.51003 D11 -0.68163 0.00009 -0.01947 0.00000 -0.02033 -0.70196 D12 1.41221 0.00009 -0.01281 0.00000 -0.01283 1.39938 D13 -2.82782 0.00051 -0.01340 0.00000 -0.01393 -2.84175 D14 2.43527 -0.00026 -0.01459 0.00000 -0.01504 2.42023 D15 -1.75408 -0.00027 -0.00793 0.00000 -0.00754 -1.76162 D16 0.28908 0.00016 -0.00852 0.00000 -0.00863 0.28044 D17 -2.09354 -0.00009 -0.17797 0.00000 -0.17870 -2.27224 D18 2.17346 0.00041 -0.17109 0.00000 -0.17060 2.00286 D19 0.04783 -0.00033 -0.17381 0.00000 -0.17357 -0.12574 D20 1.99052 0.00038 -0.16451 0.00000 -0.16539 1.82513 D21 -0.02567 0.00088 -0.15763 0.00000 -0.15729 -0.18296 D22 -2.15130 0.00015 -0.16036 0.00000 -0.16026 -2.31156 D23 -0.00860 0.00022 -0.16864 0.00000 -0.16872 -0.17732 D24 -2.02479 0.00072 -0.16176 0.00000 -0.16062 -2.18541 D25 2.13277 -0.00002 -0.16449 0.00000 -0.16359 1.96917 D26 1.31230 0.00012 0.18051 0.00000 0.18071 1.49301 D27 -2.93691 0.00079 0.17490 0.00000 0.17418 -2.76273 D28 -0.78948 0.00108 0.17461 0.00000 0.17383 -0.61564 D29 -2.83468 -0.00057 0.18318 0.00000 0.18437 -2.65031 D30 -0.80071 0.00010 0.17757 0.00000 0.17785 -0.62286 D31 1.34673 0.00038 0.17729 0.00000 0.17750 1.52423 D32 -0.82386 0.00011 0.18059 0.00000 0.18063 -0.64323 D33 1.21011 0.00078 0.17498 0.00000 0.17410 1.38422 D34 -2.92564 0.00106 0.17470 0.00000 0.17375 -2.75188 D35 1.10798 -0.00151 -0.08284 0.00000 -0.08173 1.02625 D36 -0.98562 -0.00089 -0.08770 0.00000 -0.08742 -1.07305 D37 -3.01621 -0.00158 -0.09007 0.00000 -0.08941 -3.10562 D38 -0.99797 -0.00084 -0.08887 0.00000 -0.08882 -1.08679 D39 -3.09157 -0.00023 -0.09373 0.00000 -0.09452 3.09710 D40 1.16102 -0.00091 -0.09610 0.00000 -0.09650 1.06452 D41 -3.03663 -0.00017 -0.07841 0.00000 -0.07734 -3.11397 D42 1.15296 0.00044 -0.08326 0.00000 -0.08303 1.06992 D43 -0.87764 -0.00025 -0.08563 0.00000 -0.08502 -0.96266 Item Value Threshold Converged? Maximum Force 0.008268 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.316994 0.001800 NO RMS Displacement 0.079941 0.001200 NO Predicted change in Energy=-4.300857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034843 -2.652926 1.168666 2 1 0 -1.066799 -2.323916 1.076693 3 6 0 1.003777 -1.874997 0.838108 4 6 0 0.159135 -4.053216 1.664455 5 1 0 -0.696449 -4.359355 2.298194 6 1 0 0.126117 -4.723317 0.776668 7 6 0 1.482923 -4.306821 2.418113 8 1 0 1.968663 -5.205092 1.995982 9 1 0 1.261817 -4.554273 3.475807 10 6 0 2.462470 -3.131342 2.387673 11 1 0 2.221202 -2.429197 3.208166 12 1 0 3.488438 -3.488869 2.583602 13 6 0 2.402788 -2.375662 1.046068 14 1 0 2.687199 -3.054045 0.215048 15 1 0 3.139687 -1.555151 1.026439 16 1 0 0.891134 -0.874058 0.436465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087032 0.000000 3 C 1.339094 2.132073 0.000000 4 C 1.498081 2.199740 2.478085 0.000000 5 H 2.150688 2.402548 3.345842 1.107868 0.000000 6 H 2.113313 2.696328 2.981105 1.112786 1.767520 7 C 2.569066 3.497485 2.939348 1.544257 2.183301 8 H 3.348439 4.284892 3.655300 2.170512 2.812370 9 H 3.258734 4.019041 3.768629 2.178982 2.293375 10 C 2.819828 3.850499 2.471303 2.584230 3.390397 11 H 3.049484 3.919848 2.721477 3.045094 3.614726 12 H 3.887718 4.937416 3.438731 3.499654 4.283980 13 C 2.456410 3.470108 1.500382 2.868896 3.886918 14 H 2.912009 3.920206 2.147620 3.080621 4.182393 15 H 3.361990 4.276453 2.167922 3.940949 4.919031 16 H 2.134929 2.519024 1.084382 3.485803 4.258374 6 7 8 9 10 6 H 0.000000 7 C 2.169962 0.000000 8 H 2.261373 1.105002 0.000000 9 H 2.933214 1.108529 1.764392 0.000000 10 C 3.253962 1.530422 2.167420 2.156464 0.000000 11 H 3.945193 2.166727 3.039532 2.346912 1.106538 12 H 4.011742 2.172216 2.366525 2.624683 1.104004 13 C 3.281355 2.541266 3.016037 3.457136 1.540946 14 H 3.108219 2.805927 2.883579 3.861988 2.185584 15 H 4.379642 3.500473 3.953907 4.303549 2.189968 16 H 3.939262 4.007618 4.727687 4.787378 3.372186 11 12 13 14 15 11 H 0.000000 12 H 1.766033 0.000000 13 C 2.170370 2.186749 0.000000 14 H 3.092950 2.537933 1.109814 0.000000 15 H 2.523392 2.507119 1.103016 1.763458 0.000000 16 H 3.445267 4.265374 2.216197 2.833235 2.422385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.156006 1.440178 -0.186647 2 1 0 0.391881 2.444642 -0.528781 3 6 0 -1.100468 0.989451 -0.080398 4 6 0 1.330053 0.589852 0.191251 5 1 0 2.232036 0.908382 -0.367620 6 1 0 1.554746 0.797249 1.261200 7 6 0 1.122369 -0.931020 0.022302 8 1 0 1.427242 -1.439628 0.954718 9 1 0 1.806104 -1.310023 -0.763637 10 6 0 -0.308120 -1.336973 -0.339766 11 1 0 -0.442034 -1.276359 -1.436497 12 1 0 -0.481537 -2.393102 -0.068945 13 6 0 -1.347774 -0.428198 0.344167 14 1 0 -1.258215 -0.511829 1.447196 15 1 0 -2.372814 -0.756258 0.102687 16 1 0 -1.969806 1.597184 -0.305779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6697749 4.5718717 2.5834779 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5647752754 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998086 -0.001734 0.001317 -0.061809 Ang= -7.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.002395 -0.001581 0.022880 Ang= 2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.211815406817E-02 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 0.9999 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 0.001169892 0.002468219 -0.000545778 2 1 0.000363741 -0.000105747 -0.000629170 3 6 -0.001488208 -0.001053371 -0.000153990 4 6 -0.000641387 -0.002550627 0.000256980 5 1 0.000745127 0.000633029 0.000370656 6 1 -0.000588091 -0.000515405 0.000080354 7 6 -0.002846734 -0.001565955 0.001785552 8 1 0.000254346 -0.000553975 -0.000626454 9 1 -0.000463473 -0.000317004 -0.000730230 10 6 0.002502332 0.002401012 -0.002054690 11 1 0.000015480 0.000955090 0.000332730 12 1 0.000538528 0.000011261 -0.000491409 13 6 0.000678219 -0.000686555 0.001185750 14 1 -0.000304709 -0.000027636 0.000077925 15 1 -0.000031891 0.000954869 0.000853477 16 1 0.000096828 -0.000047205 0.000288297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846734 RMS 0.001096142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004163256 RMS 0.000639786 Search for a local minimum. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 41 43 ITU= 0 -1 0 0 -1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00267 0.00526 0.01305 0.01598 Eigenvalues --- 0.02776 0.03221 0.03413 0.04160 0.04634 Eigenvalues --- 0.04820 0.05299 0.05574 0.07022 0.07397 Eigenvalues --- 0.08542 0.09089 0.09388 0.10460 0.11036 Eigenvalues --- 0.12331 0.14676 0.15909 0.17241 0.18684 Eigenvalues --- 0.21069 0.25038 0.30263 0.32969 0.33906 Eigenvalues --- 0.35811 0.36605 0.36885 0.37196 0.37312 Eigenvalues --- 0.37799 0.39081 0.41660 0.42944 0.47890 Eigenvalues --- 0.62736 0.90328 RFO step: Lambda=-3.39927221D-04 EMin= 5.16158272D-05 Quartic linear search produced a step of -0.00174. Iteration 1 RMS(Cart)= 0.05077617 RMS(Int)= 0.00149884 Iteration 2 RMS(Cart)= 0.00183544 RMS(Int)= 0.00040469 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00040469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 -0.00032 -0.00001 0.00165 0.00164 2.05583 R2 2.53052 -0.00113 0.00000 -0.00225 -0.00208 2.52844 R3 2.83096 0.00202 0.00001 -0.00295 -0.00317 2.82779 R4 2.83531 0.00015 0.00000 -0.00270 -0.00228 2.83303 R5 2.04918 -0.00016 0.00000 0.00144 0.00144 2.05063 R6 2.09357 -0.00054 0.00000 0.00304 0.00304 2.09660 R7 2.10286 0.00026 0.00000 -0.00489 -0.00489 2.09797 R8 2.91822 -0.00011 -0.00001 0.00000 -0.00041 2.91781 R9 2.08815 0.00080 0.00000 -0.00141 -0.00140 2.08675 R10 2.09482 -0.00053 0.00000 0.00087 0.00086 2.09568 R11 2.89208 0.00416 0.00003 -0.00513 -0.00521 2.88687 R12 2.09105 0.00085 0.00000 -0.00262 -0.00262 2.08843 R13 2.08626 0.00041 0.00000 -0.00155 -0.00154 2.08472 R14 2.91197 -0.00177 -0.00001 -0.00070 -0.00053 2.91144 R15 2.09724 -0.00012 0.00000 0.00174 0.00173 2.09898 R16 2.08440 0.00067 0.00001 -0.00395 -0.00394 2.08045 A1 2.14076 -0.00060 0.00001 -0.00174 -0.00115 2.13960 A2 2.01954 -0.00014 0.00002 -0.01057 -0.00997 2.00957 A3 2.12267 0.00074 -0.00002 0.01245 0.01125 2.13391 A4 2.08879 0.00049 0.00000 0.00447 0.00389 2.09269 A5 2.14969 -0.00017 0.00000 -0.00428 -0.00403 2.14565 A6 2.04453 -0.00033 0.00000 0.00007 0.00031 2.04483 A7 1.92582 0.00032 0.00000 -0.01175 -0.01106 1.91475 A8 1.87025 0.00033 0.00003 -0.00125 -0.00071 1.86954 A9 2.01088 -0.00079 -0.00004 0.01029 0.00832 2.01921 A10 1.84113 -0.00005 0.00001 0.00478 0.00454 1.84567 A11 1.91502 0.00003 -0.00001 -0.00100 -0.00039 1.91463 A12 1.89220 0.00024 0.00002 -0.00123 -0.00072 1.89148 A13 1.90063 -0.00019 -0.00001 0.00809 0.00856 1.90919 A14 1.90852 -0.00020 -0.00001 -0.00627 -0.00566 1.90285 A15 1.99635 -0.00026 0.00003 0.00280 0.00103 1.99738 A16 1.84493 -0.00001 0.00000 0.00251 0.00224 1.84717 A17 1.91285 0.00023 0.00000 -0.00632 -0.00574 1.90712 A18 1.89452 0.00045 0.00000 -0.00088 -0.00039 1.89412 A19 1.91036 -0.00003 -0.00001 -0.00196 -0.00176 1.90860 A20 1.92042 0.00040 -0.00001 0.00428 0.00458 1.92500 A21 1.94894 0.00031 0.00005 -0.01001 -0.01081 1.93813 A22 1.85097 0.00015 0.00000 -0.00048 -0.00062 1.85036 A23 1.90281 -0.00051 -0.00001 0.01159 0.01174 1.91455 A24 1.92764 -0.00034 -0.00003 -0.00281 -0.00250 1.92514 A25 1.89698 0.00004 0.00003 0.00950 0.00929 1.90627 A26 1.91680 -0.00034 -0.00001 -0.00636 -0.00637 1.91043 A27 1.95222 0.00011 -0.00002 -0.00030 -0.00027 1.95196 A28 1.92010 0.00013 0.00000 -0.01118 -0.01116 1.90893 A29 1.93309 -0.00035 -0.00002 0.00744 0.00752 1.94061 A30 1.84437 0.00042 0.00002 0.00007 0.00007 1.84444 D1 3.09685 -0.00017 0.00005 0.01459 0.01467 3.11153 D2 -0.02411 0.00009 0.00004 -0.00065 -0.00056 -0.02467 D3 -0.06827 -0.00013 0.00004 0.02225 0.02246 -0.04581 D4 3.09395 0.00013 0.00003 0.00702 0.00722 3.10118 D5 -0.47334 -0.00061 0.00016 -0.09529 -0.09527 -0.56861 D6 1.52270 -0.00033 0.00018 -0.09628 -0.09588 1.42682 D7 -2.65355 -0.00029 0.00020 -0.09219 -0.09197 -2.74553 D8 2.69024 -0.00064 0.00016 -0.10254 -0.10260 2.58764 D9 -1.59691 -0.00036 0.00019 -0.10353 -0.10321 -1.70012 D10 0.51003 -0.00032 0.00021 -0.09944 -0.09931 0.41072 D11 -0.70196 0.00006 -0.00005 0.02324 0.02333 -0.67862 D12 1.39938 0.00004 -0.00003 0.01159 0.01153 1.41091 D13 -2.84175 0.00041 -0.00003 0.00746 0.00745 -2.83430 D14 2.42023 -0.00018 -0.00004 0.03751 0.03765 2.45788 D15 -1.76162 -0.00020 -0.00002 0.02586 0.02585 -1.73577 D16 0.28044 0.00017 -0.00002 0.02173 0.02177 0.30221 D17 -2.27224 0.00007 -0.00047 0.12154 0.12128 -2.15095 D18 2.00286 0.00029 -0.00045 0.11752 0.11702 2.11988 D19 -0.12574 0.00004 -0.00046 0.12144 0.12107 -0.00467 D20 1.82513 0.00023 -0.00043 0.13027 0.13012 1.95525 D21 -0.18296 0.00045 -0.00042 0.12625 0.12586 -0.05710 D22 -2.31156 0.00020 -0.00043 0.13017 0.12991 -2.18165 D23 -0.17732 0.00015 -0.00045 0.12579 0.12533 -0.05199 D24 -2.18541 0.00037 -0.00043 0.12177 0.12107 -2.06434 D25 1.96917 0.00012 -0.00044 0.12568 0.12512 2.09430 D26 1.49301 -0.00011 0.00048 -0.06824 -0.06776 1.42525 D27 -2.76273 0.00028 0.00046 -0.06750 -0.06690 -2.82963 D28 -0.61564 0.00035 0.00046 -0.07499 -0.07431 -0.68996 D29 -2.65031 -0.00038 0.00048 -0.06050 -0.06023 -2.71054 D30 -0.62286 0.00002 0.00047 -0.05976 -0.05937 -0.68223 D31 1.52423 0.00008 0.00047 -0.06725 -0.06678 1.45744 D32 -0.64323 -0.00001 0.00048 -0.06139 -0.06084 -0.70408 D33 1.38422 0.00038 0.00047 -0.06065 -0.05998 1.32423 D34 -2.75188 0.00045 0.00046 -0.06814 -0.06740 -2.81928 D35 1.02625 -0.00058 -0.00022 0.00269 0.00216 1.02840 D36 -1.07305 -0.00027 -0.00023 0.01135 0.01099 -1.06205 D37 -3.10562 -0.00065 -0.00024 0.01359 0.01322 -3.09240 D38 -1.08679 -0.00039 -0.00024 0.00379 0.00349 -1.08330 D39 3.09710 -0.00008 -0.00025 0.01244 0.01233 3.10943 D40 1.06452 -0.00047 -0.00025 0.01469 0.01456 1.07908 D41 -3.11397 -0.00009 -0.00021 -0.00082 -0.00122 -3.11519 D42 1.06992 0.00022 -0.00022 0.00784 0.00761 1.07754 D43 -0.96266 -0.00016 -0.00023 0.01008 0.00984 -0.95281 Item Value Threshold Converged? Maximum Force 0.004163 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.178899 0.001800 NO RMS Displacement 0.050655 0.001200 NO Predicted change in Energy=-2.060453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028985 -2.659991 1.143575 2 1 0 -1.061267 -2.342839 1.011905 3 6 0 1.010690 -1.881305 0.822724 4 6 0 0.146688 -4.040980 1.692422 5 1 0 -0.686395 -4.276611 2.386241 6 1 0 0.039404 -4.746639 0.842084 7 6 0 1.497228 -4.318244 2.387568 8 1 0 1.989994 -5.178550 1.901313 9 1 0 1.307499 -4.630336 3.434684 10 6 0 2.456674 -3.129538 2.401651 11 1 0 2.185708 -2.449947 3.229957 12 1 0 3.484816 -3.470128 2.611280 13 6 0 2.409063 -2.364212 1.065362 14 1 0 2.714413 -3.043004 0.240906 15 1 0 3.135644 -1.537168 1.054362 16 1 0 0.896083 -0.892743 0.390112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087901 0.000000 3 C 1.337992 2.131152 0.000000 4 C 1.496404 2.192247 2.483359 0.000000 5 H 2.142397 2.401834 3.325985 1.109475 0.000000 6 H 2.109426 2.649259 3.025544 1.110198 1.769783 7 C 2.574227 3.512915 2.936687 1.544040 2.184020 8 H 3.315657 4.259401 3.604749 2.176115 2.865607 9 H 3.304183 4.088221 3.803630 2.174925 2.280343 10 C 2.825195 3.863444 2.478299 2.582589 3.345878 11 H 3.049914 3.933710 2.738392 3.008821 3.506784 12 H 3.893235 4.949308 3.441597 3.509027 4.254417 13 C 2.457169 3.470807 1.499173 2.884977 3.870898 14 H 2.913374 3.916686 2.142599 3.113851 4.205918 15 H 3.359102 4.273753 2.165067 3.950956 4.887375 16 H 2.132281 2.514084 1.085146 3.488409 4.235484 6 7 8 9 10 6 H 0.000000 7 C 2.167324 0.000000 8 H 2.261264 1.104259 0.000000 9 H 2.888454 1.108986 1.765662 0.000000 10 C 3.300070 1.527664 2.160226 2.154102 0.000000 11 H 3.947576 2.161980 3.041196 2.359504 1.105151 12 H 4.078039 2.172522 2.378498 2.600921 1.103187 13 C 3.367654 2.529409 2.965624 3.458677 1.540667 14 H 3.227919 2.777757 2.800409 3.833960 2.177782 15 H 4.464580 3.492310 3.910179 4.309958 2.193588 16 H 3.973750 4.010643 4.674239 4.838210 3.388950 11 12 13 14 15 11 H 0.000000 12 H 1.763863 0.000000 13 C 2.177776 2.184068 0.000000 14 H 3.092842 2.528760 1.110732 0.000000 15 H 2.543375 2.506441 1.100929 1.762581 0.000000 16 H 3.486078 4.275282 2.215918 2.819967 2.423251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.218560 1.435843 -0.168330 2 1 0 0.497323 2.441373 -0.476109 3 6 0 -1.055604 1.039876 -0.068641 4 6 0 1.364382 0.529588 0.155739 5 1 0 2.234165 0.782425 -0.484952 6 1 0 1.678934 0.759504 1.195323 7 6 0 1.069421 -0.982973 0.059735 8 1 0 1.295534 -1.462750 1.028278 9 1 0 1.763500 -1.440785 -0.674100 10 6 0 -0.362693 -1.322993 -0.349159 11 1 0 -0.457292 -1.248976 -1.447763 12 1 0 -0.595101 -2.370683 -0.093512 13 6 0 -1.370863 -0.372187 0.324055 14 1 0 -1.294435 -0.475283 1.427349 15 1 0 -2.406598 -0.646221 0.070674 16 1 0 -1.895248 1.698475 -0.265581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6642051 4.5842922 2.5741047 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5673263653 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 0.000897 0.000618 0.022999 Ang= 2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.241024495358E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 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 0.000239751 0.003112236 -0.000087474 2 1 0.000456658 0.000264078 -0.000692988 3 6 -0.001386831 -0.000636258 -0.000818598 4 6 -0.000654759 -0.002960105 0.001183537 5 1 0.001161983 0.000246141 0.000065086 6 1 -0.000928333 -0.001581513 -0.000528447 7 6 -0.003419227 -0.002569426 0.002870374 8 1 -0.000257742 -0.001066446 -0.001089465 9 1 -0.000209388 -0.000730801 -0.000750328 10 6 0.002284673 0.003958837 -0.002395878 11 1 -0.000044113 0.001993949 0.000260037 12 1 0.000922451 -0.000326934 -0.000208970 13 6 0.000905313 -0.001493097 0.000782092 14 1 0.000003622 0.000345772 -0.000417543 15 1 0.000580865 0.001555058 0.001366443 16 1 0.000345077 -0.000111492 0.000462121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003958837 RMS 0.001442091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006295914 RMS 0.000985842 Search for a local minimum. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 DE= -2.92D-04 DEPred=-2.06D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 6.3067D-01 1.4721D+00 Trust test= 1.42D+00 RLast= 4.91D-01 DXMaxT set to 6.31D-01 ITU= 1 0 -1 0 0 -1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00009 0.00180 0.00922 0.01400 0.01706 Eigenvalues --- 0.02844 0.03262 0.03395 0.04098 0.04526 Eigenvalues --- 0.04871 0.05026 0.05646 0.07310 0.08330 Eigenvalues --- 0.08545 0.09248 0.09402 0.10531 0.11240 Eigenvalues --- 0.12364 0.14963 0.15991 0.18194 0.18607 Eigenvalues --- 0.21039 0.24735 0.30128 0.33069 0.33839 Eigenvalues --- 0.35671 0.36565 0.36960 0.37204 0.37329 Eigenvalues --- 0.37837 0.39052 0.41663 0.42848 0.47924 Eigenvalues --- 0.57596 0.98433 Eigenvalue 1 is 9.12D-05 Eigenvector: D20 D17 D23 D22 D21 1 0.25833 0.25362 0.25217 0.25184 0.24725 D19 D25 D18 D24 D9 1 0.24713 0.24568 0.24254 0.24109 -0.19944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 RFO step: Lambda=-2.00725894D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.49679 -2.49679 Maximum step size ( 0.631) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.13501392 RMS(Int)= 0.45343135 Iteration 2 RMS(Cart)= 0.11982958 RMS(Int)= 0.34702468 Iteration 3 RMS(Cart)= 0.11021978 RMS(Int)= 0.24744357 Iteration 4 RMS(Cart)= 0.09952558 RMS(Int)= 0.15844878 Iteration 5 RMS(Cart)= 0.08554691 RMS(Int)= 0.08629740 Iteration 6 RMS(Cart)= 0.05750886 RMS(Int)= 0.05247961 Iteration 7 RMS(Cart)= 0.00858509 RMS(Int)= 0.05133400 Iteration 8 RMS(Cart)= 0.00055681 RMS(Int)= 0.05131638 Iteration 9 RMS(Cart)= 0.00016136 RMS(Int)= 0.05131121 Iteration 10 RMS(Cart)= 0.00005472 RMS(Int)= 0.05130950 Iteration 11 RMS(Cart)= 0.00001860 RMS(Int)= 0.05130892 Iteration 12 RMS(Cart)= 0.00000631 RMS(Int)= 0.05130873 Iteration 13 RMS(Cart)= 0.00000214 RMS(Int)= 0.05130866 Iteration 14 RMS(Cart)= 0.00000073 RMS(Int)= 0.05130864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05583 -0.00027 0.00295 0.01610 0.01906 2.07489 R2 2.52844 0.00001 -0.00375 -0.03970 -0.01724 2.51119 R3 2.82779 0.00374 -0.00570 -0.03369 -0.06287 2.76492 R4 2.83303 0.00037 -0.00411 -0.03534 0.01188 2.84491 R5 2.05063 -0.00032 0.00260 -0.00629 -0.00369 2.04694 R6 2.09660 -0.00088 0.00546 -0.00259 0.00287 2.09948 R7 2.09797 0.00150 -0.00880 -0.00788 -0.01668 2.08130 R8 2.91781 0.00003 -0.00074 -0.02428 -0.07656 2.84126 R9 2.08675 0.00120 -0.00253 0.00828 0.00575 2.09250 R10 2.09568 -0.00047 0.00156 -0.02624 -0.02468 2.07100 R11 2.88687 0.00630 -0.00938 -0.03324 -0.06163 2.82524 R12 2.08843 0.00143 -0.00472 0.01267 0.00795 2.09638 R13 2.08472 0.00092 -0.00278 0.00090 -0.00187 2.08285 R14 2.91144 -0.00172 -0.00095 -0.02103 -0.00369 2.90775 R15 2.09898 0.00010 0.00312 0.02055 0.02367 2.12265 R16 2.08045 0.00154 -0.00710 0.00975 0.00265 2.08311 A1 2.13960 -0.00113 -0.00207 -0.02832 0.04137 2.18097 A2 2.00957 0.00014 -0.01795 -0.05864 -0.00513 2.00444 A3 2.13391 0.00099 0.02024 0.08724 -0.03616 2.09776 A4 2.09269 0.00075 0.00700 0.08227 0.01142 2.10410 A5 2.14565 -0.00005 -0.00726 -0.04597 -0.01518 2.13047 A6 2.04483 -0.00070 0.00055 -0.03615 0.00152 2.04636 A7 1.91475 0.00055 -0.01991 -0.04372 0.00399 1.91874 A8 1.86954 0.00087 -0.00128 -0.05956 0.02858 1.89812 A9 2.01921 -0.00129 0.01497 0.09197 -0.13802 1.88118 A10 1.84567 -0.00030 0.00817 0.03160 0.00962 1.85530 A11 1.91463 -0.00009 -0.00070 -0.01618 0.02843 1.94306 A12 1.89148 0.00035 -0.00130 -0.00867 0.07564 1.96713 A13 1.90919 -0.00044 0.01540 0.02561 0.06503 1.97421 A14 1.90285 -0.00015 -0.01019 -0.01735 0.05271 1.95557 A15 1.99738 -0.00056 0.00185 -0.01554 -0.19975 1.79763 A16 1.84717 -0.00017 0.00403 0.04180 0.01675 1.86393 A17 1.90712 0.00062 -0.01032 -0.03493 0.00070 1.90782 A18 1.89412 0.00074 -0.00071 0.00500 0.07228 1.96641 A19 1.90860 0.00022 -0.00317 -0.02009 -0.00270 1.90589 A20 1.92500 -0.00003 0.00825 -0.01048 0.03705 1.96205 A21 1.93813 0.00110 -0.01945 -0.01972 -0.13685 1.80128 A22 1.85036 0.00033 -0.00111 0.02672 0.00934 1.85970 A23 1.91455 -0.00111 0.02113 -0.00297 0.01523 1.92978 A24 1.92514 -0.00056 -0.00450 0.02824 0.07960 2.00474 A25 1.90627 -0.00061 0.01671 0.14378 0.08439 1.99066 A26 1.91043 -0.00029 -0.01146 -0.08571 -0.08198 1.82845 A27 1.95196 0.00055 -0.00048 0.04186 0.07183 2.02379 A28 1.90893 0.00074 -0.02009 -0.02505 -0.02122 1.88771 A29 1.94061 -0.00060 0.01354 -0.06251 -0.03467 1.90594 A30 1.84444 0.00025 0.00013 -0.02215 -0.03241 1.81203 D1 3.11153 -0.00025 0.02641 0.07430 0.12838 -3.04328 D2 -0.02467 0.00023 -0.00101 0.03839 0.04894 0.02427 D3 -0.04581 -0.00007 0.04041 0.09605 0.15081 0.10499 D4 3.10118 0.00041 0.01300 0.06015 0.07136 -3.11064 D5 -0.56861 -0.00069 -0.17144 -0.88153 -1.07484 -1.64345 D6 1.42682 -0.00031 -0.17253 -0.89799 -1.04559 0.38123 D7 -2.74553 -0.00004 -0.16550 -0.89399 -1.01870 2.51896 D8 2.58764 -0.00084 -0.18463 -0.90191 -1.09553 1.49211 D9 -1.70012 -0.00047 -0.18572 -0.91838 -1.06628 -2.76639 D10 0.41072 -0.00019 -0.17870 -0.91437 -1.03938 -0.62866 D11 -0.67862 0.00006 0.04199 0.44801 0.48274 -0.19588 D12 1.41091 0.00042 0.02075 0.45286 0.45393 1.86484 D13 -2.83430 0.00088 0.01340 0.39684 0.40157 -2.43272 D14 2.45788 -0.00039 0.06775 0.48182 0.55840 3.01628 D15 -1.73577 -0.00003 0.04652 0.48667 0.52959 -1.20618 D16 0.30221 0.00043 0.03917 0.43065 0.47724 0.77944 D17 -2.15095 -0.00044 0.21825 1.13063 1.34470 -0.80625 D18 2.11988 0.00009 0.21058 1.07631 1.24898 -2.91433 D19 -0.00467 -0.00037 0.21787 1.09348 1.25568 1.25102 D20 1.95525 -0.00011 0.23415 1.13241 1.41611 -2.91182 D21 -0.05710 0.00042 0.22649 1.07809 1.32038 1.26329 D22 -2.18165 -0.00005 0.23377 1.09525 1.32709 -0.85456 D23 -0.05199 0.00010 0.22553 1.10825 1.34042 1.28843 D24 -2.06434 0.00063 0.21786 1.05393 1.24469 -0.81964 D25 2.09430 0.00017 0.22515 1.07109 1.25140 -2.93749 D26 1.42525 -0.00035 -0.12193 -0.58525 -0.68135 0.74390 D27 -2.82963 0.00016 -0.12038 -0.57067 -0.64958 2.80398 D28 -0.68996 0.00018 -0.13373 -0.55553 -0.61926 -1.30922 D29 -2.71054 -0.00086 -0.10837 -0.58967 -0.72536 2.84729 D30 -0.68223 -0.00035 -0.10683 -0.57509 -0.69358 -1.37581 D31 1.45744 -0.00033 -0.12017 -0.55995 -0.66327 0.79418 D32 -0.70408 -0.00033 -0.10948 -0.55601 -0.66248 -1.36656 D33 1.32423 0.00017 -0.10794 -0.54143 -0.63071 0.69352 D34 -2.81928 0.00020 -0.12128 -0.52629 -0.60039 2.86351 D35 1.02840 -0.00042 0.00388 -0.21054 -0.23526 0.79315 D36 -1.06205 -0.00014 0.01978 -0.17785 -0.17128 -1.23334 D37 -3.09240 -0.00056 0.02380 -0.09907 -0.10203 3.08876 D38 -1.08330 -0.00067 0.00629 -0.17061 -0.15983 -1.24313 D39 3.10943 -0.00039 0.02219 -0.13792 -0.09585 3.01358 D40 1.07908 -0.00081 0.02620 -0.05915 -0.02659 1.05249 D41 -3.11519 -0.00009 -0.00220 -0.21780 -0.23307 2.93493 D42 1.07754 0.00019 0.01370 -0.18511 -0.16909 0.90844 D43 -0.95281 -0.00023 0.01771 -0.10634 -0.09983 -1.05265 Item Value Threshold Converged? Maximum Force 0.006296 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 2.002809 0.001800 NO RMS Displacement 0.565579 0.001200 NO Predicted change in Energy=-1.535346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024685 -2.862867 0.939236 2 1 0 -0.951444 -2.851463 0.436630 3 6 0 1.053421 -2.083619 0.622438 4 6 0 0.139632 -3.823037 2.037243 5 1 0 -0.094969 -3.324893 3.002191 6 1 0 -0.620589 -4.608389 1.901925 7 6 0 1.542034 -4.365061 2.028370 8 1 0 1.888421 -4.658090 1.018285 9 1 0 1.645321 -5.249332 2.667469 10 6 0 2.353397 -3.206375 2.512437 11 1 0 1.828343 -2.722734 3.361604 12 1 0 3.342536 -3.513996 2.889012 13 6 0 2.388399 -2.268054 1.293431 14 1 0 3.040665 -2.737722 0.508785 15 1 0 2.924764 -1.343473 1.562870 16 1 0 0.992642 -1.343130 -0.165779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097984 0.000000 3 C 1.328867 2.154900 0.000000 4 C 1.463133 2.167109 2.421210 0.000000 5 H 2.117445 2.745868 2.919381 1.110996 0.000000 6 H 2.095232 2.311567 3.288444 1.101374 1.770375 7 C 2.396904 3.322957 2.724035 1.503529 2.170266 8 H 2.588936 3.415708 2.735292 2.189487 3.105984 9 H 3.362806 4.179666 3.815001 2.167626 2.616125 10 C 2.831229 3.918789 2.553941 2.346665 2.499680 11 H 3.023357 4.037234 2.917533 2.411710 2.047169 12 H 3.903041 4.989127 3.524682 3.328605 3.444562 13 C 2.463007 3.497003 1.505462 2.833405 3.194353 14 H 3.049112 3.994381 2.095211 3.453996 4.048956 15 H 3.332857 4.308995 2.221296 3.759020 3.887989 16 H 2.113670 2.533266 1.083192 3.425036 3.891827 6 7 8 9 10 6 H 0.000000 7 C 2.179939 0.000000 8 H 2.660531 1.107304 0.000000 9 H 2.476129 1.095924 1.768749 0.000000 10 C 3.344093 1.495053 2.134518 2.167735 0.000000 11 H 3.418132 2.134649 3.039795 2.626598 1.109358 12 H 4.228285 2.169522 2.631163 2.437418 1.102196 13 C 3.860239 2.377795 2.457225 3.365733 1.538716 14 H 4.341085 2.683890 2.296752 3.593756 2.169468 15 H 4.831580 3.355388 3.515290 4.255919 2.167612 16 H 4.188058 3.774678 3.632270 4.869466 3.534993 11 12 13 14 15 11 H 0.000000 12 H 1.772630 0.000000 13 C 2.190373 2.237996 0.000000 14 H 3.099762 2.521747 1.123257 0.000000 15 H 2.517924 2.577665 1.102332 1.751702 0.000000 16 H 3.878676 4.423393 2.221017 2.567941 2.592551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329745 0.572410 -0.017493 2 1 0 2.387051 0.853388 0.075910 3 6 0 0.307998 1.419444 0.049237 4 6 0 1.089878 -0.853913 -0.238463 5 1 0 1.003903 -1.059418 -1.326896 6 1 0 1.966650 -1.419300 0.114572 7 6 0 -0.172032 -1.225556 0.489592 8 1 0 -0.212100 -0.826300 1.521635 9 1 0 -0.298804 -2.311507 0.565018 10 6 0 -1.238436 -0.576770 -0.333234 11 1 0 -1.015499 -0.733474 -1.408603 12 1 0 -2.233739 -1.014175 -0.151894 13 6 0 -1.109216 0.911806 0.034313 14 1 0 -1.471969 1.044706 1.089042 15 1 0 -1.824974 1.496950 -0.566047 16 1 0 0.451856 2.484605 0.183554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9277991 4.7661181 2.7664576 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.6443208519 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.881770 0.036339 0.010861 0.470152 Ang= 56.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.119642063748E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0006 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 -0.022408906 0.017506780 -0.018263244 2 1 0.005196673 0.004757537 -0.000208149 3 6 0.009175937 0.011485335 -0.001379313 4 6 -0.030448171 -0.022312547 0.005778436 5 1 -0.002516810 -0.001534956 0.002470297 6 1 -0.002169739 -0.006720963 0.003548648 7 6 0.004961556 -0.032288995 0.010017482 8 1 -0.003265610 -0.007091170 -0.001495935 9 1 0.000338581 -0.005116857 0.002369048 10 6 0.016824753 0.017351209 0.004237026 11 1 0.005626045 0.003904509 0.002852761 12 1 0.001897268 0.004351996 -0.003536725 13 6 0.019206552 0.006900422 -0.006767344 14 1 0.001384227 0.002067477 0.002257411 15 1 -0.006570463 0.004662429 -0.001572629 16 1 0.002768108 0.002077795 -0.000307768 ------------------------------------------------------------------- Cartesian Forces: Max 0.032288995 RMS 0.010658865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044007246 RMS 0.008801188 Search for a local minimum. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 43 45 44 DE= 1.44D-02 DEPred=-1.54D-03 R=-9.36D+00 Trust test=-9.36D+00 RLast= 5.27D+00 DXMaxT set to 3.15D-01 ITU= -1 1 0 -1 0 0 -1 1 -1 1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55626. Iteration 1 RMS(Cart)= 0.13832746 RMS(Int)= 0.20237454 Iteration 2 RMS(Cart)= 0.10659183 RMS(Int)= 0.10761881 Iteration 3 RMS(Cart)= 0.08242180 RMS(Int)= 0.03005387 Iteration 4 RMS(Cart)= 0.02326790 RMS(Int)= 0.01227221 Iteration 5 RMS(Cart)= 0.00059650 RMS(Int)= 0.01225694 Iteration 6 RMS(Cart)= 0.00000199 RMS(Int)= 0.01225694 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.01225694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07489 -0.00448 -0.01060 0.00000 -0.01060 2.06429 R2 2.51119 0.02604 0.00959 0.00000 0.00367 2.51486 R3 2.76492 0.04014 0.03497 0.00000 0.03994 2.80486 R4 2.84491 0.00759 -0.00661 0.00000 -0.01816 2.82675 R5 2.04694 0.00149 0.00205 0.00000 0.00205 2.04899 R6 2.09948 0.00199 -0.00160 0.00000 -0.00160 2.09788 R7 2.08130 0.00585 0.00928 0.00000 0.00928 2.09057 R8 2.84126 0.03177 0.04258 0.00000 0.05424 2.89550 R9 2.09250 0.00222 -0.00320 0.00000 -0.00320 2.08930 R10 2.07100 0.00554 0.01373 0.00000 0.01373 2.08473 R11 2.82524 0.04401 0.03428 0.00000 0.03735 2.86259 R12 2.09638 0.00122 -0.00442 0.00000 -0.00442 2.09196 R13 2.08285 -0.00072 0.00104 0.00000 0.00104 2.08389 R14 2.90775 0.01152 0.00205 0.00000 -0.00103 2.90672 R15 2.12265 -0.00164 -0.01317 0.00000 -0.01317 2.10948 R16 2.08311 0.00033 -0.00148 0.00000 -0.00148 2.08163 A1 2.18097 -0.00492 -0.02301 0.00000 -0.04074 2.14023 A2 2.00444 0.00594 0.00285 0.00000 -0.01493 1.98951 A3 2.09776 -0.00102 0.02011 0.00000 0.05568 2.15343 A4 2.10410 0.00963 -0.00635 0.00000 0.01296 2.11706 A5 2.13047 -0.00170 0.00844 0.00000 -0.00095 2.12953 A6 2.04636 -0.00799 -0.00085 0.00000 -0.01006 2.03629 A7 1.91874 -0.00455 -0.00222 0.00000 -0.02151 1.89723 A8 1.89812 0.01183 -0.01590 0.00000 -0.03344 1.86468 A9 1.88118 -0.00549 0.07678 0.00000 0.13419 2.01537 A10 1.85530 -0.00218 -0.00535 0.00000 0.00275 1.85805 A11 1.94306 0.00153 -0.01581 0.00000 -0.02822 1.91484 A12 1.96713 -0.00086 -0.04208 0.00000 -0.06029 1.90684 A13 1.97421 -0.00379 -0.03617 0.00000 -0.04465 1.92957 A14 1.95557 0.00084 -0.02932 0.00000 -0.04983 1.90574 A15 1.79763 0.00141 0.11111 0.00000 0.16260 1.96023 A16 1.86393 -0.00140 -0.00932 0.00000 -0.00004 1.86389 A17 1.90782 -0.00219 -0.00039 0.00000 -0.01731 1.89050 A18 1.96641 0.00524 -0.04021 0.00000 -0.05504 1.91136 A19 1.90589 -0.00150 0.00150 0.00000 -0.00295 1.90295 A20 1.96205 0.00188 -0.02061 0.00000 -0.03091 1.93114 A21 1.80128 0.00878 0.07612 0.00000 0.10020 1.90148 A22 1.85970 0.00062 -0.00519 0.00000 -0.00084 1.85886 A23 1.92978 -0.00388 -0.00847 0.00000 -0.00901 1.92077 A24 2.00474 -0.00589 -0.04428 0.00000 -0.05672 1.94802 A25 1.99066 -0.00065 -0.04694 0.00000 -0.03087 1.95979 A26 1.82845 0.00046 0.04560 0.00000 0.04269 1.87114 A27 2.02379 -0.00396 -0.03996 0.00000 -0.04670 1.97709 A28 1.88771 0.00083 0.01181 0.00000 0.00859 1.89630 A29 1.90594 0.00327 0.01929 0.00000 0.01482 1.92076 A30 1.81203 0.00027 0.01803 0.00000 0.01994 1.83197 D1 -3.04328 0.00078 -0.07141 0.00000 -0.07665 -3.11992 D2 0.02427 -0.00058 -0.02722 0.00000 -0.03018 -0.00591 D3 0.10499 0.00164 -0.08389 0.00000 -0.08872 0.01628 D4 -3.11064 0.00028 -0.03970 0.00000 -0.04225 3.13029 D5 -1.64345 -0.00095 0.59789 0.00000 0.60086 -1.04259 D6 0.38123 0.00065 0.58162 0.00000 0.57489 0.95612 D7 2.51896 0.00332 0.56666 0.00000 0.56161 3.08057 D8 1.49211 -0.00176 0.60940 0.00000 0.61187 2.10397 D9 -2.76639 -0.00017 0.59312 0.00000 0.58589 -2.18050 D10 -0.62866 0.00251 0.57816 0.00000 0.57261 -0.05605 D11 -0.19588 -0.00176 -0.26853 0.00000 -0.27063 -0.46651 D12 1.86484 -0.00079 -0.25250 0.00000 -0.24990 1.61494 D13 -2.43272 -0.00215 -0.22338 0.00000 -0.22297 -2.65569 D14 3.01628 -0.00068 -0.31062 0.00000 -0.31503 2.70125 D15 -1.20618 0.00029 -0.29459 0.00000 -0.29430 -1.50048 D16 0.77944 -0.00107 -0.26547 0.00000 -0.26737 0.51207 D17 -0.80625 -0.01144 -0.74800 0.00000 -0.75392 -1.56017 D18 -2.91433 -0.00748 -0.69475 0.00000 -0.69153 2.67733 D19 1.25102 -0.01505 -0.69848 0.00000 -0.69736 0.55365 D20 -2.91182 -0.00323 -0.78772 0.00000 -0.79910 2.57227 D21 1.26329 0.00073 -0.73447 0.00000 -0.73671 0.52658 D22 -0.85456 -0.00683 -0.73820 0.00000 -0.74254 -1.59710 D23 1.28843 -0.00091 -0.74562 0.00000 -0.74695 0.54148 D24 -0.81964 0.00305 -0.69237 0.00000 -0.68456 -1.50420 D25 -2.93749 -0.00452 -0.69610 0.00000 -0.69039 2.65531 D26 0.74390 0.00383 0.37900 0.00000 0.37632 1.12022 D27 2.80398 0.00477 0.36133 0.00000 0.35505 -3.12416 D28 -1.30922 0.00443 0.34447 0.00000 0.33286 -0.97635 D29 2.84729 -0.00085 0.40348 0.00000 0.40902 -3.02687 D30 -1.37581 0.00010 0.38581 0.00000 0.38775 -0.98806 D31 0.79418 -0.00024 0.36895 0.00000 0.36557 1.15974 D32 -1.36656 -0.00078 0.36851 0.00000 0.36632 -1.00024 D33 0.69352 0.00016 0.35084 0.00000 0.34504 1.03856 D34 2.86351 -0.00018 0.33397 0.00000 0.32286 -3.09682 D35 0.79315 -0.00256 0.13086 0.00000 0.13804 0.93119 D36 -1.23334 -0.00330 0.09528 0.00000 0.09786 -1.13548 D37 3.08876 -0.00567 0.05675 0.00000 0.06208 -3.13235 D38 -1.24313 -0.00379 0.08890 0.00000 0.08878 -1.15434 D39 3.01358 -0.00453 0.05332 0.00000 0.04860 3.06217 D40 1.05249 -0.00690 0.01479 0.00000 0.01282 1.06530 D41 2.93493 0.00253 0.12965 0.00000 0.13393 3.06886 D42 0.90844 0.00179 0.09406 0.00000 0.09375 1.00219 D43 -1.05265 -0.00058 0.05553 0.00000 0.05796 -0.99468 Item Value Threshold Converged? Maximum Force 0.044007 0.000450 NO RMS Force 0.008801 0.000300 NO Maximum Displacement 1.237879 0.001800 NO RMS Displacement 0.326700 0.001200 NO Predicted change in Energy=-1.719151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006715 -2.729711 1.034445 2 1 0 -1.025086 -2.507663 0.707490 3 6 0 1.031115 -1.956599 0.724195 4 6 0 0.110539 -3.967774 1.844698 5 1 0 -0.521347 -3.861125 2.751218 6 1 0 -0.334451 -4.785358 1.246867 7 6 0 1.535748 -4.356909 2.251013 8 1 0 1.995408 -5.004855 1.482083 9 1 0 1.499106 -4.945478 3.183361 10 6 0 2.427222 -3.148490 2.450194 11 1 0 2.042089 -2.551846 3.299415 12 1 0 3.448992 -3.460001 2.724055 13 6 0 2.417825 -2.303634 1.164853 14 1 0 2.886338 -2.897471 0.343905 15 1 0 3.068986 -1.423533 1.286616 16 1 0 0.921489 -1.061788 0.121737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092375 0.000000 3 C 1.330807 2.128829 0.000000 4 C 1.484270 2.171361 2.479478 0.000000 5 H 2.119494 2.502485 3.185307 1.110150 0.000000 6 H 2.092419 2.440450 3.184310 1.106283 1.775446 7 C 2.550883 3.515686 2.889173 1.532234 2.174316 8 H 3.063520 3.994915 3.285745 2.181687 3.041855 9 H 3.434379 4.294697 3.898706 2.162416 2.333410 10 C 2.846713 3.919963 2.519682 2.530785 3.048365 11 H 3.059301 4.015916 2.829867 2.802131 2.930177 12 H 3.915357 4.999085 3.479337 3.489466 3.990643 13 C 2.465145 3.479144 1.495853 2.924914 3.685249 14 H 2.979051 3.947579 2.114643 3.332115 4.282068 15 H 3.351064 4.274594 2.180229 3.941704 4.580110 16 H 2.115790 2.494557 1.084279 3.474333 4.102710 6 7 8 9 10 6 H 0.000000 7 C 2.165531 0.000000 8 H 2.351967 1.105610 0.000000 9 H 2.671625 1.103190 1.773186 0.000000 10 C 3.428436 1.514819 2.137708 2.151301 0.000000 11 H 3.853501 2.147971 3.053216 2.457187 1.107018 12 H 4.272364 2.165344 2.458044 2.493924 1.102747 13 C 3.706845 2.484701 2.752393 3.449312 1.538172 14 H 3.840956 2.755198 2.555440 3.765801 2.170311 15 H 4.784018 3.447546 3.743881 4.297238 2.177442 16 H 4.087576 3.971014 4.307159 4.978979 3.470342 11 12 13 14 15 11 H 0.000000 12 H 1.770638 0.000000 13 C 2.181545 2.198090 0.000000 14 H 3.093097 2.509608 1.116290 0.000000 15 H 2.525662 2.521475 1.101551 1.759135 0.000000 16 H 3.684244 4.348765 2.206647 2.698096 2.469726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.800741 1.222506 -0.089424 2 1 0 1.490633 2.060194 -0.214366 3 6 0 -0.517275 1.385172 -0.003268 4 6 0 1.466484 -0.102199 -0.018705 5 1 0 2.033124 -0.266498 -0.959108 6 1 0 2.216283 -0.041139 0.792426 7 6 0 0.538056 -1.293331 0.240075 8 1 0 0.424552 -1.468350 1.325828 9 1 0 0.991337 -2.205273 -0.184102 10 6 0 -0.839557 -1.088826 -0.355774 11 1 0 -0.751268 -1.030998 -1.457749 12 1 0 -1.489363 -1.952874 -0.138462 13 6 0 -1.432862 0.219019 0.195135 14 1 0 -1.588905 0.104955 1.294564 15 1 0 -2.440318 0.380984 -0.219854 16 1 0 -0.979603 2.364950 -0.047411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6769882 4.6676890 2.5762311 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9104593667 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977232 0.009642 0.006476 0.211857 Ang= 24.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961560 -0.026829 0.001968 -0.273274 Ang= -31.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.378491351486E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 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 -0.007740339 0.004986812 -0.003679416 2 1 0.001434439 0.001584895 -0.000297566 3 6 0.004103791 0.005649602 -0.000538039 4 6 -0.005082946 -0.008488616 0.003520501 5 1 -0.000122187 -0.000468264 0.000792053 6 1 -0.001683767 -0.005108225 0.001005216 7 6 -0.001998908 -0.009701607 0.001078596 8 1 -0.001880883 -0.002764470 -0.001259752 9 1 -0.000038409 -0.003192427 0.001054262 10 6 0.001009955 0.010581328 0.001254706 11 1 0.001416291 0.002470492 0.000377447 12 1 0.001312672 0.001245509 -0.001056766 13 6 0.009185600 -0.002739604 -0.002525990 14 1 0.000988606 0.000989972 0.000265863 15 1 -0.002063329 0.003284924 0.000479681 16 1 0.001159415 0.001669681 -0.000470795 ------------------------------------------------------------------- Cartesian Forces: Max 0.010581328 RMS 0.003718166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017833668 RMS 0.003200311 Search for a local minimum. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 46 ITU= 0 -1 1 0 -1 0 0 -1 1 -1 1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00314 0.00818 0.01437 0.01607 Eigenvalues --- 0.02569 0.02952 0.03465 0.03802 0.04698 Eigenvalues --- 0.04845 0.05061 0.05468 0.06875 0.08237 Eigenvalues --- 0.08450 0.09033 0.09406 0.10225 0.11099 Eigenvalues --- 0.12402 0.14681 0.15652 0.16903 0.18211 Eigenvalues --- 0.21097 0.22724 0.29898 0.32185 0.33664 Eigenvalues --- 0.35985 0.36259 0.36913 0.37162 0.37261 Eigenvalues --- 0.37711 0.39820 0.41604 0.42674 0.47239 Eigenvalues --- 0.58115 1.12510 RFO step: Lambda=-1.25329914D-03 EMin= 2.93367529D-04 Quartic linear search produced a step of -0.06809. Iteration 1 RMS(Cart)= 0.02444237 RMS(Int)= 0.00069432 Iteration 2 RMS(Cart)= 0.00042079 RMS(Int)= 0.00058294 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00058294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06429 -0.00093 -0.00058 -0.00121 -0.00179 2.06250 R2 2.51486 0.01088 0.00092 0.00136 0.00203 2.51689 R3 2.80486 0.01510 0.00156 0.00897 0.01084 2.81570 R4 2.82675 0.00177 0.00043 0.00273 0.00256 2.82932 R5 2.04899 0.00152 0.00011 0.00535 0.00547 2.05446 R6 2.09788 0.00067 -0.00009 0.00560 0.00552 2.10340 R7 2.09057 0.00391 0.00050 -0.00210 -0.00160 2.08897 R8 2.89550 0.00546 0.00152 0.00389 0.00599 2.90150 R9 2.08930 0.00171 -0.00017 -0.00171 -0.00188 2.08742 R10 2.08473 0.00260 0.00075 0.00557 0.00632 2.09104 R11 2.86259 0.01783 0.00165 0.00934 0.01117 2.87377 R12 2.09196 0.00113 -0.00024 -0.00557 -0.00581 2.08615 R13 2.08389 0.00060 0.00006 -0.00186 -0.00181 2.08208 R14 2.90672 0.00126 0.00032 -0.00123 -0.00118 2.90555 R15 2.10948 -0.00031 -0.00072 -0.00247 -0.00318 2.10630 R16 2.08163 0.00146 -0.00008 -0.00438 -0.00446 2.07717 A1 2.14023 -0.00271 -0.00004 -0.00470 -0.00567 2.13456 A2 1.98951 0.00123 0.00137 -0.00176 -0.00131 1.98820 A3 2.15343 0.00148 -0.00133 0.00654 0.00693 2.16036 A4 2.11706 0.00183 -0.00166 0.00928 0.00847 2.12553 A5 2.12953 0.00051 0.00110 -0.00260 -0.00196 2.12757 A6 2.03629 -0.00233 0.00058 -0.00706 -0.00692 2.02937 A7 1.89723 0.00028 0.00119 -0.00651 -0.00641 1.89081 A8 1.86468 0.00474 0.00033 0.02762 0.02709 1.89177 A9 2.01537 -0.00385 0.00026 -0.01611 -0.01315 2.00223 A10 1.85805 -0.00111 -0.00084 -0.00735 -0.00778 1.85027 A11 1.91484 0.00111 -0.00001 -0.00755 -0.00846 1.90638 A12 1.90684 -0.00094 -0.00105 0.01118 0.00934 1.91618 A13 1.92957 -0.00064 -0.00139 -0.00342 -0.00529 1.92428 A14 1.90574 -0.00033 -0.00020 -0.00033 -0.00147 1.90426 A15 1.96023 -0.00156 0.00253 0.00523 0.01018 1.97041 A16 1.86389 -0.00102 -0.00114 -0.00367 -0.00444 1.85946 A17 1.89050 0.00176 0.00113 0.00193 0.00232 1.89283 A18 1.91136 0.00185 -0.00117 -0.00017 -0.00208 1.90929 A19 1.90295 -0.00042 0.00038 -0.00382 -0.00366 1.89929 A20 1.93114 0.00022 -0.00042 0.00674 0.00594 1.93708 A21 1.90148 0.00458 0.00250 0.00967 0.01325 1.91473 A22 1.85886 0.00058 -0.00058 -0.00075 -0.00118 1.85768 A23 1.92077 -0.00123 -0.00042 0.00015 -0.00035 1.92042 A24 1.94802 -0.00382 -0.00156 -0.01221 -0.01436 1.93366 A25 1.95979 -0.00221 -0.00364 0.00188 -0.00112 1.95866 A26 1.87114 0.00116 0.00268 0.00682 0.00939 1.88054 A27 1.97709 -0.00133 -0.00171 -0.01808 -0.02003 1.95706 A28 1.89630 0.00085 0.00086 -0.00104 -0.00039 1.89591 A29 1.92076 0.00179 0.00135 0.01039 0.01160 1.93235 A30 1.83197 -0.00003 0.00085 0.00033 0.00127 1.83325 D1 -3.11992 -0.00078 -0.00352 0.01157 0.00799 -3.11193 D2 -0.00591 -0.00032 -0.00128 -0.00538 -0.00669 -0.01260 D3 0.01628 0.00033 -0.00423 0.03073 0.02644 0.04271 D4 3.13029 0.00080 -0.00198 0.01377 0.01176 -3.14114 D5 -1.04259 -0.00094 0.03227 -0.07453 -0.04197 -1.08456 D6 0.95612 0.00032 0.03205 -0.07216 -0.04037 0.91575 D7 3.08057 0.00015 0.03112 -0.04765 -0.01666 3.06391 D8 2.10397 -0.00196 0.03293 -0.09218 -0.05901 2.04496 D9 -2.18050 -0.00070 0.03271 -0.08981 -0.05741 -2.23791 D10 -0.05605 -0.00087 0.03178 -0.06529 -0.03370 -0.08975 D11 -0.46651 0.00011 -0.01444 0.02276 0.00830 -0.45821 D12 1.61494 0.00061 -0.01389 0.02697 0.01323 1.62817 D13 -2.65569 0.00056 -0.01216 0.02175 0.00959 -2.64610 D14 2.70125 -0.00037 -0.01657 0.03880 0.02214 2.72339 D15 -1.50048 0.00013 -0.01602 0.04301 0.02706 -1.47342 D16 0.51207 0.00008 -0.01429 0.03778 0.02343 0.53550 D17 -1.56017 -0.00292 -0.04023 0.04165 0.00127 -1.55890 D18 2.67733 -0.00111 -0.03796 0.04832 0.01059 2.68792 D19 0.55365 -0.00219 -0.03802 0.04530 0.00748 0.56114 D20 2.57227 -0.00134 -0.04201 0.06832 0.02576 2.59803 D21 0.52658 0.00047 -0.03974 0.07498 0.03508 0.56166 D22 -1.59710 -0.00061 -0.03980 0.07196 0.03198 -1.56512 D23 0.54148 -0.00009 -0.04041 0.07505 0.03462 0.57611 D24 -1.50420 0.00172 -0.03814 0.08172 0.04394 -1.46026 D25 2.65531 0.00064 -0.03820 0.07870 0.04084 2.69614 D26 1.12022 -0.00052 0.02077 0.00065 0.02128 1.14150 D27 -3.12416 0.00006 0.02005 0.00135 0.02108 -3.10308 D28 -0.97635 -0.00151 0.01950 -0.00303 0.01595 -0.96040 D29 -3.02687 -0.00112 0.02154 0.00109 0.02291 -3.00396 D30 -0.98806 -0.00054 0.02082 0.00179 0.02271 -0.96535 D31 1.15974 -0.00210 0.02027 -0.00259 0.01758 1.17733 D32 -1.00024 -0.00035 0.02017 -0.00229 0.01779 -0.98245 D33 1.03856 0.00023 0.01945 -0.00159 0.01759 1.05615 D34 -3.09682 -0.00134 0.01890 -0.00598 0.01246 -3.08435 D35 0.93119 0.00043 0.00662 -0.03923 -0.03228 0.89891 D36 -1.13548 -0.00022 0.00500 -0.04815 -0.04298 -1.17846 D37 -3.13235 -0.00161 0.00272 -0.05354 -0.05056 3.10027 D38 -1.15434 -0.00112 0.00484 -0.04059 -0.03576 -1.19011 D39 3.06217 -0.00177 0.00322 -0.04951 -0.04647 3.01570 D40 1.06530 -0.00316 0.00094 -0.05490 -0.05405 1.01125 D41 3.06886 0.00134 0.00675 -0.03213 -0.02524 3.04361 D42 1.00219 0.00069 0.00513 -0.04104 -0.03595 0.96624 D43 -0.99468 -0.00070 0.00285 -0.04643 -0.04353 -1.03821 Item Value Threshold Converged? Maximum Force 0.017834 0.000450 NO RMS Force 0.003200 0.000300 NO Maximum Displacement 0.078896 0.001800 NO RMS Displacement 0.024398 0.001200 NO Predicted change in Energy=-6.791610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002810 -2.740785 1.016337 2 1 0 -1.014779 -2.520595 0.671874 3 6 0 1.034342 -1.957590 0.725091 4 6 0 0.098133 -3.975307 1.844516 5 1 0 -0.516709 -3.833108 2.761398 6 1 0 -0.371286 -4.807539 1.288617 7 6 0 1.527898 -4.361730 2.249385 8 1 0 1.977987 -5.018214 1.483472 9 1 0 1.492739 -4.949121 3.186481 10 6 0 2.434347 -3.156094 2.442822 11 1 0 2.067851 -2.569348 3.303115 12 1 0 3.460230 -3.469935 2.693843 13 6 0 2.423940 -2.290448 1.172151 14 1 0 2.918325 -2.858429 0.350367 15 1 0 3.041403 -1.391442 1.309065 16 1 0 0.925646 -1.062550 0.117613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091430 0.000000 3 C 1.331879 2.125724 0.000000 4 C 1.490005 2.174821 2.490137 0.000000 5 H 2.121909 2.517315 3.173306 1.113069 0.000000 6 H 2.116928 2.454500 3.227315 1.105435 1.771933 7 C 2.547732 3.513335 2.889110 1.535406 2.173021 8 H 3.054251 3.981637 3.291356 2.179876 3.043202 9 H 3.438450 4.302166 3.901003 2.166590 2.337533 10 C 2.854307 3.928942 2.519330 2.546954 3.044433 11 H 3.089721 4.053198 2.844045 2.825601 2.927541 12 H 3.916418 5.001531 3.471038 3.504348 3.994059 13 C 2.473094 3.482532 1.497211 2.949611 3.681429 14 H 2.998397 3.960657 2.121632 3.381329 4.308425 15 H 3.342700 4.258357 2.165604 3.952962 4.553149 16 H 2.118067 2.489648 1.087171 3.485846 4.092185 6 7 8 9 10 6 H 0.000000 7 C 2.174562 0.000000 8 H 2.366735 1.104614 0.000000 9 H 2.663930 1.106532 1.772140 0.000000 10 C 3.454133 1.520732 2.143853 2.157452 0.000000 11 H 3.875188 2.148145 3.052232 2.451056 1.103945 12 H 4.294689 2.174108 2.461546 2.510319 1.101792 13 C 3.763323 2.500706 2.781457 3.463120 1.537548 14 H 3.937116 2.792753 2.613969 3.800898 2.168226 15 H 4.828724 3.463742 3.783483 4.310467 2.183556 16 H 4.132581 3.973883 4.315121 4.984474 3.473572 11 12 13 14 15 11 H 0.000000 12 H 1.766632 0.000000 13 C 2.178438 2.186466 0.000000 14 H 3.086356 2.481829 1.114607 0.000000 15 H 2.512270 2.532422 1.099189 1.756787 0.000000 16 H 3.704389 4.342417 2.205600 2.692606 2.450338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.715514 1.275829 -0.075779 2 1 0 1.339965 2.163889 -0.188163 3 6 0 -0.612761 1.344012 -0.005498 4 6 0 1.483337 -0.000136 -0.026028 5 1 0 2.023277 -0.121769 -0.991736 6 1 0 2.264562 0.092997 0.750504 7 6 0 0.633378 -1.251035 0.239099 8 1 0 0.549220 -1.432967 1.325373 9 1 0 1.144658 -2.133842 -0.189457 10 6 0 -0.768307 -1.147940 -0.341657 11 1 0 -0.695712 -1.108881 -1.442520 12 1 0 -1.362450 -2.043781 -0.099981 13 6 0 -1.456099 0.121852 0.186191 14 1 0 -1.635762 0.001114 1.279577 15 1 0 -2.455896 0.235055 -0.256311 16 1 0 -1.142238 2.292703 -0.045257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6820401 4.6205445 2.5562223 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6969763670 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999408 0.000547 -0.001038 -0.034387 Ang= 3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.474182316265E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 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 -0.006816654 0.002055954 -0.002000667 2 1 0.000952564 0.001269312 -0.000389831 3 6 0.003375171 0.003443357 -0.002058093 4 6 -0.002032099 -0.003338632 0.005039438 5 1 0.000148138 -0.000357921 -0.000337107 6 1 -0.000589655 -0.003260518 0.000154914 7 6 -0.001339803 -0.008593347 0.000990258 8 1 -0.001338481 -0.002361943 -0.001569703 9 1 0.000062942 -0.001781909 -0.000234406 10 6 -0.000736714 0.008310998 0.000112575 11 1 0.000680365 0.003111847 0.001461215 12 1 0.001297012 -0.000189348 -0.000349702 13 6 0.005141575 -0.003033902 -0.002565094 14 1 0.000462760 0.000686322 -0.000326135 15 1 -0.000174857 0.003427248 0.001651183 16 1 0.000907736 0.000612484 0.000421155 ------------------------------------------------------------------- Cartesian Forces: Max 0.008593347 RMS 0.002773086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012258322 RMS 0.002148177 Search for a local minimum. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 47 DE= -9.57D-04 DEPred=-6.79D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.3033D-01 6.3280D-01 Trust test= 1.41D+00 RLast= 2.11D-01 DXMaxT set to 5.30D-01 ITU= 1 0 -1 1 0 -1 0 0 -1 1 -1 1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00301 0.00917 0.01343 0.01778 Eigenvalues --- 0.02845 0.02973 0.03484 0.03719 0.04623 Eigenvalues --- 0.04827 0.04982 0.05472 0.07025 0.08383 Eigenvalues --- 0.08557 0.09075 0.09530 0.10325 0.11232 Eigenvalues --- 0.11903 0.14752 0.15802 0.17163 0.17217 Eigenvalues --- 0.21253 0.22642 0.29570 0.31852 0.32562 Eigenvalues --- 0.36173 0.36465 0.36927 0.37148 0.37208 Eigenvalues --- 0.37751 0.38622 0.41229 0.42845 0.46609 Eigenvalues --- 0.48460 0.72073 RFO step: Lambda=-1.53959706D-03 EMin= 2.76191504D-04 Quartic linear search produced a step of 0.91985. Iteration 1 RMS(Cart)= 0.06321955 RMS(Int)= 0.00233655 Iteration 2 RMS(Cart)= 0.00283392 RMS(Int)= 0.00062623 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00062623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06250 -0.00050 -0.00164 -0.00112 -0.00277 2.05974 R2 2.51689 0.00776 0.00186 0.00398 0.00601 2.52290 R3 2.81570 0.00924 0.00997 0.01196 0.02169 2.83739 R4 2.82932 0.00104 0.00236 -0.00261 0.00017 2.82949 R5 2.05446 0.00018 0.00503 -0.00933 -0.00430 2.05015 R6 2.10340 -0.00041 0.00507 -0.00901 -0.00394 2.09946 R7 2.08897 0.00263 -0.00147 0.00694 0.00547 2.09444 R8 2.90150 0.00263 0.00551 0.00380 0.00890 2.91040 R9 2.08742 0.00195 -0.00173 0.00532 0.00359 2.09101 R10 2.09104 0.00075 0.00581 -0.00425 0.00156 2.09260 R11 2.87377 0.01226 0.01028 0.01880 0.02894 2.90270 R12 2.08615 0.00257 -0.00534 0.01096 0.00561 2.09177 R13 2.08208 0.00118 -0.00166 0.00215 0.00048 2.08257 R14 2.90555 0.00086 -0.00108 0.01527 0.01442 2.91996 R15 2.10630 0.00010 -0.00293 -0.00261 -0.00554 2.10076 R16 2.07717 0.00291 -0.00411 0.01346 0.00935 2.08652 A1 2.13456 -0.00168 -0.00521 -0.00995 -0.01461 2.11995 A2 1.98820 0.00150 -0.00121 0.01627 0.01558 2.00378 A3 2.16036 0.00018 0.00637 -0.00673 -0.00281 2.15755 A4 2.12553 0.00114 0.00779 0.01025 0.01667 2.14220 A5 2.12757 0.00051 -0.00180 0.00132 0.00010 2.12767 A6 2.02937 -0.00162 -0.00637 -0.01052 -0.01630 2.01307 A7 1.89081 -0.00026 -0.00590 0.01251 0.00709 1.89790 A8 1.89177 0.00240 0.02492 -0.00809 0.01764 1.90940 A9 2.00223 -0.00112 -0.01209 0.00262 -0.01231 1.98992 A10 1.85027 -0.00036 -0.00715 0.00254 -0.00488 1.84540 A11 1.90638 0.00073 -0.00778 0.02386 0.01684 1.92322 A12 1.91618 -0.00132 0.00859 -0.03304 -0.02371 1.89247 A13 1.92428 -0.00027 -0.00487 0.00389 -0.00034 1.92394 A14 1.90426 -0.00001 -0.00135 0.00416 0.00350 1.90777 A15 1.97041 -0.00212 0.00936 -0.04120 -0.03384 1.93657 A16 1.85946 -0.00087 -0.00408 0.00419 -0.00037 1.85908 A17 1.89283 0.00181 0.00214 0.02614 0.02867 1.92150 A18 1.90929 0.00154 -0.00191 0.00543 0.00405 1.91334 A19 1.89929 0.00040 -0.00337 0.01642 0.01342 1.91271 A20 1.93708 -0.00069 0.00547 -0.01913 -0.01300 1.92408 A21 1.91473 0.00310 0.01219 0.00741 0.01793 1.93266 A22 1.85768 0.00040 -0.00108 0.00199 0.00063 1.85831 A23 1.92042 -0.00114 -0.00032 -0.00256 -0.00297 1.91745 A24 1.93366 -0.00217 -0.01321 -0.00393 -0.01643 1.91723 A25 1.95866 -0.00146 -0.00103 0.00179 -0.00057 1.95809 A26 1.88054 0.00043 0.00864 -0.00051 0.00850 1.88903 A27 1.95706 -0.00024 -0.01842 -0.00985 -0.02785 1.92921 A28 1.89591 0.00095 -0.00036 0.00775 0.00753 1.90344 A29 1.93235 0.00030 0.01067 -0.00845 0.00244 1.93479 A30 1.83325 0.00020 0.00117 0.01076 0.01180 1.84505 D1 -3.11193 -0.00061 0.00735 -0.04359 -0.03615 3.13511 D2 -0.01260 0.00012 -0.00615 -0.01296 -0.01883 -0.03143 D3 0.04271 0.00009 0.02432 -0.00333 0.02064 0.06335 D4 -3.14114 0.00081 0.01082 0.02730 0.03796 -3.10318 D5 -1.08456 -0.00029 -0.03861 -0.01711 -0.05583 -1.14039 D6 0.91575 0.00040 -0.03713 -0.01185 -0.04851 0.86724 D7 3.06391 -0.00027 -0.01532 -0.05926 -0.07451 2.98940 D8 2.04496 -0.00095 -0.05428 -0.05451 -0.10938 1.93558 D9 -2.23791 -0.00027 -0.05281 -0.04924 -0.10206 -2.33997 D10 -0.08975 -0.00093 -0.03100 -0.09665 -0.12806 -0.21781 D11 -0.45821 0.00021 0.00763 0.06951 0.07743 -0.38078 D12 1.62817 0.00079 0.01217 0.07982 0.09202 1.72019 D13 -2.64610 0.00115 0.00882 0.08717 0.09606 -2.55004 D14 2.72339 -0.00052 0.02036 0.04028 0.06085 2.78424 D15 -1.47342 0.00006 0.02490 0.05059 0.07544 -1.39798 D16 0.53550 0.00042 0.02155 0.05794 0.07948 0.61498 D17 -1.55890 -0.00161 0.00117 0.10816 0.10929 -1.44961 D18 2.68792 -0.00040 0.00974 0.09842 0.10787 2.79579 D19 0.56114 -0.00094 0.00688 0.11614 0.12251 0.68365 D20 2.59803 -0.00104 0.02370 0.07194 0.09594 2.69397 D21 0.56166 0.00017 0.03227 0.06220 0.09452 0.65618 D22 -1.56512 -0.00037 0.02941 0.07992 0.10916 -1.45596 D23 0.57611 -0.00028 0.03185 0.07389 0.10578 0.68189 D24 -1.46026 0.00093 0.04042 0.06415 0.10436 -1.35590 D25 2.69614 0.00039 0.03756 0.08186 0.11900 2.81514 D26 1.14150 -0.00055 0.01957 -0.04783 -0.02785 1.11365 D27 -3.10308 -0.00021 0.01939 -0.04653 -0.02661 -3.12969 D28 -0.96040 -0.00128 0.01467 -0.05928 -0.04396 -1.00437 D29 -3.00396 -0.00101 0.02107 -0.05161 -0.03090 -3.03486 D30 -0.96535 -0.00067 0.02089 -0.05031 -0.02966 -0.99501 D31 1.17733 -0.00175 0.01617 -0.06306 -0.04702 1.13031 D32 -0.98245 -0.00021 0.01636 -0.02924 -0.01276 -0.99521 D33 1.05615 0.00013 0.01618 -0.02794 -0.01151 1.04464 D34 -3.08435 -0.00094 0.01146 -0.04069 -0.02887 -3.11323 D35 0.89891 0.00071 -0.02969 -0.02589 -0.05566 0.84325 D36 -1.17846 0.00046 -0.03954 -0.03141 -0.07088 -1.24934 D37 3.10027 -0.00049 -0.04651 -0.04416 -0.09087 3.00941 D38 -1.19011 -0.00101 -0.03290 -0.04915 -0.08185 -1.27196 D39 3.01570 -0.00127 -0.04275 -0.05467 -0.09708 2.91863 D40 1.01125 -0.00221 -0.04972 -0.06742 -0.11706 0.89419 D41 3.04361 0.00051 -0.02322 -0.04763 -0.07102 2.97259 D42 0.96624 0.00025 -0.03307 -0.05316 -0.08624 0.88000 D43 -1.03821 -0.00069 -0.04004 -0.06591 -0.10623 -1.14444 Item Value Threshold Converged? Maximum Force 0.012258 0.000450 NO RMS Force 0.002148 0.000300 NO Maximum Displacement 0.239326 0.001800 NO RMS Displacement 0.063293 0.001200 NO Predicted change in Energy=-1.158287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003659 -2.767616 0.977156 2 1 0 -0.996789 -2.541038 0.608654 3 6 0 1.045907 -1.984076 0.690496 4 6 0 0.085290 -3.960287 1.885626 5 1 0 -0.478541 -3.738871 2.816947 6 1 0 -0.436178 -4.817740 1.415263 7 6 0 1.524074 -4.392195 2.225210 8 1 0 1.932518 -5.030269 1.418731 9 1 0 1.513290 -5.012480 3.142471 10 6 0 2.428571 -3.169397 2.439885 11 1 0 2.075291 -2.596098 3.318397 12 1 0 3.457048 -3.491589 2.669970 13 6 0 2.430188 -2.263657 1.188004 14 1 0 2.996499 -2.768479 0.375435 15 1 0 2.968475 -1.320195 1.386118 16 1 0 0.947953 -1.108248 0.057782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089967 0.000000 3 C 1.335061 2.118847 0.000000 4 C 1.501482 2.194498 2.501306 0.000000 5 H 2.135576 2.565140 3.150403 1.110986 0.000000 6 H 2.142056 2.479573 3.278950 1.108330 1.769314 7 C 2.551188 3.520624 2.895345 1.540117 2.188025 8 H 3.005842 3.928529 3.255103 2.185201 3.071795 9 H 3.465110 4.339211 3.924520 2.173926 2.386512 10 C 2.860281 3.934633 2.525293 2.534498 2.986265 11 H 3.130893 4.096757 2.887917 2.806056 2.842436 12 H 3.913521 4.998923 3.464752 3.493368 3.946088 13 C 2.487262 3.486654 1.497302 2.977209 3.645602 14 H 3.052730 4.006553 2.125878 3.489444 4.356437 15 H 3.324517 4.221164 2.149627 3.941110 4.447379 16 H 2.119066 2.477573 1.084895 3.495615 4.070387 6 7 8 9 10 6 H 0.000000 7 C 2.163259 0.000000 8 H 2.378214 1.106514 0.000000 9 H 2.611818 1.107356 1.774076 0.000000 10 C 3.460299 1.536045 2.179832 2.174470 0.000000 11 H 3.855527 2.173674 3.091003 2.487106 1.106915 12 H 4.300020 2.178368 2.501464 2.512879 1.102048 13 C 3.845912 2.535253 2.820470 3.495235 1.545177 14 H 4.130857 2.868127 2.708545 3.859007 2.178355 15 H 4.881120 3.496791 3.852131 4.339966 2.195784 16 H 4.185559 3.976678 4.266591 5.007788 3.480658 11 12 13 14 15 11 H 0.000000 12 H 1.769636 0.000000 13 C 2.185187 2.181394 0.000000 14 H 3.088585 2.449465 1.111675 0.000000 15 H 2.481815 2.569421 1.104139 1.766293 0.000000 16 H 3.757153 4.335826 2.193033 2.655901 2.427325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.484638 1.385212 -0.046719 2 1 0 0.927410 2.375983 -0.148467 3 6 0 -0.838047 1.216537 0.019932 4 6 0 1.466974 0.250062 -0.076690 5 1 0 1.936267 0.210585 -1.082918 6 1 0 2.292938 0.459151 0.632154 7 6 0 0.855043 -1.117901 0.278526 8 1 0 0.807615 -1.242294 1.377003 9 1 0 1.513337 -1.923229 -0.101385 10 6 0 -0.547157 -1.267346 -0.330519 11 1 0 -0.475658 -1.251636 -1.435011 12 1 0 -0.978567 -2.244461 -0.059151 13 6 0 -1.476882 -0.131229 0.151582 14 1 0 -1.725284 -0.295291 1.222657 15 1 0 -2.440794 -0.157169 -0.386305 16 1 0 -1.524678 2.056361 0.004749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6760752 4.5541756 2.5359764 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3492610509 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996163 0.002194 0.000343 -0.087490 Ang= 10.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.569267821575E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9997 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 -0.002676776 0.000526739 0.004467581 2 1 0.000519018 -0.001241256 -0.000735251 3 6 0.000654879 -0.000708471 -0.000313122 4 6 0.000162693 -0.002974278 -0.002398427 5 1 0.001195731 0.000514305 -0.000395095 6 1 -0.001356562 -0.000251337 -0.000162909 7 6 -0.001239416 0.003500127 0.002302639 8 1 -0.000581806 0.001084815 0.000033528 9 1 0.000486692 -0.000363060 -0.001143239 10 6 -0.000668278 0.002544585 -0.004023653 11 1 0.000018967 0.000383962 -0.000822257 12 1 0.001054155 -0.000193903 0.000317520 13 6 0.001745595 -0.004609710 0.002249979 14 1 0.000497502 0.000252060 -0.000063000 15 1 0.000285579 0.000311021 0.001920955 16 1 -0.000097971 0.001224401 -0.001235249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004609710 RMS 0.001666021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005474780 RMS 0.000943795 Search for a local minimum. Step number 48 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 47 48 DE= -9.51D-04 DEPred=-1.16D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 8.9191D-01 1.6000D+00 Trust test= 8.21D-01 RLast= 5.33D-01 DXMaxT set to 8.92D-01 ITU= 1 1 0 -1 1 0 -1 0 0 -1 1 -1 1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00274 0.00921 0.01596 0.01723 Eigenvalues --- 0.02958 0.03352 0.03616 0.03750 0.04635 Eigenvalues --- 0.04815 0.04950 0.05532 0.06963 0.08411 Eigenvalues --- 0.08545 0.08823 0.09517 0.10229 0.11309 Eigenvalues --- 0.11974 0.14548 0.15938 0.16836 0.18024 Eigenvalues --- 0.21187 0.22582 0.29456 0.31906 0.32760 Eigenvalues --- 0.36223 0.36535 0.36746 0.37154 0.37361 Eigenvalues --- 0.37761 0.40028 0.41348 0.43001 0.45920 Eigenvalues --- 0.48784 0.68202 RFO step: Lambda=-9.25514992D-04 EMin= 2.85008848D-04 Quartic linear search produced a step of -0.05455. Iteration 1 RMS(Cart)= 0.05402220 RMS(Int)= 0.00166407 Iteration 2 RMS(Cart)= 0.00189866 RMS(Int)= 0.00020413 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00020413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 -0.00049 0.00015 -0.00332 -0.00316 2.05657 R2 2.52290 0.00256 -0.00033 0.00584 0.00552 2.52842 R3 2.83739 -0.00163 -0.00118 -0.00114 -0.00227 2.83512 R4 2.82949 0.00188 -0.00001 0.00953 0.00949 2.83898 R5 2.05015 0.00172 0.00023 0.00675 0.00698 2.05714 R6 2.09946 -0.00084 0.00021 0.00322 0.00343 2.10289 R7 2.09444 0.00090 -0.00030 0.00078 0.00048 2.09492 R8 2.91040 -0.00100 -0.00049 -0.00499 -0.00552 2.90488 R9 2.09101 -0.00086 -0.00020 0.00056 0.00037 2.09138 R10 2.09260 -0.00075 -0.00008 -0.00512 -0.00521 2.08739 R11 2.90270 -0.00064 -0.00158 0.00111 -0.00034 2.90237 R12 2.09177 -0.00046 -0.00031 -0.00059 -0.00090 2.09087 R13 2.08257 0.00111 -0.00003 0.00213 0.00210 2.08467 R14 2.91996 -0.00547 -0.00079 -0.02634 -0.02725 2.89271 R15 2.10076 0.00019 0.00030 -0.00554 -0.00524 2.09552 R16 2.08652 0.00075 -0.00051 0.00460 0.00409 2.09061 A1 2.11995 0.00069 0.00080 0.00439 0.00510 2.12505 A2 2.00378 -0.00022 -0.00085 0.00384 0.00289 2.00667 A3 2.15755 -0.00043 0.00015 -0.00585 -0.00630 2.15125 A4 2.14220 -0.00002 -0.00091 0.01074 0.00940 2.15160 A5 2.12767 0.00002 -0.00001 -0.00379 -0.00357 2.12410 A6 2.01307 0.00000 0.00089 -0.00705 -0.00596 2.00711 A7 1.89790 0.00007 -0.00039 -0.00801 -0.00862 1.88928 A8 1.90940 0.00027 -0.00096 0.02002 0.01918 1.92859 A9 1.98992 -0.00115 0.00067 -0.02153 -0.02139 1.96853 A10 1.84540 -0.00009 0.00027 -0.00167 -0.00132 1.84407 A11 1.92322 -0.00043 -0.00092 -0.00982 -0.01125 1.91197 A12 1.89247 0.00141 0.00129 0.02279 0.02453 1.91700 A13 1.92394 -0.00061 0.00002 -0.01089 -0.01077 1.91317 A14 1.90777 -0.00074 -0.00019 0.00945 0.00940 1.91717 A15 1.93657 0.00218 0.00185 0.00315 0.00437 1.94094 A16 1.85908 0.00029 0.00002 -0.00524 -0.00525 1.85384 A17 1.92150 -0.00108 -0.00156 -0.00470 -0.00601 1.91549 A18 1.91334 -0.00014 -0.00022 0.00813 0.00790 1.92124 A19 1.91271 -0.00006 -0.00073 -0.00368 -0.00435 1.90836 A20 1.92408 0.00037 0.00071 0.00895 0.00978 1.93386 A21 1.93266 0.00014 -0.00098 0.00117 -0.00015 1.93251 A22 1.85831 0.00010 -0.00003 0.00151 0.00143 1.85974 A23 1.91745 -0.00002 0.00016 -0.00622 -0.00601 1.91144 A24 1.91723 -0.00053 0.00090 -0.00180 -0.00077 1.91646 A25 1.95809 -0.00027 0.00003 0.00657 0.00608 1.96417 A26 1.88903 0.00004 -0.00046 0.00637 0.00587 1.89490 A27 1.92921 0.00101 0.00152 -0.01078 -0.00915 1.92005 A28 1.90344 0.00044 -0.00041 0.01316 0.01266 1.91610 A29 1.93479 -0.00141 -0.00013 -0.01784 -0.01772 1.91707 A30 1.84505 0.00026 -0.00064 0.00336 0.00276 1.84780 D1 3.13511 0.00054 0.00197 0.03660 0.03901 -3.10907 D2 -0.03143 0.00047 0.00103 0.03158 0.03288 0.00146 D3 0.06335 -0.00033 -0.00113 -0.00696 -0.00766 0.05569 D4 -3.10318 -0.00041 -0.00207 -0.01198 -0.01379 -3.11697 D5 -1.14039 -0.00096 0.00305 -0.13938 -0.13609 -1.27647 D6 0.86724 -0.00088 0.00265 -0.13496 -0.13212 0.73512 D7 2.98940 0.00035 0.00406 -0.10549 -0.10110 2.88830 D8 1.93558 -0.00010 0.00597 -0.09840 -0.09219 1.84339 D9 -2.33997 -0.00003 0.00557 -0.09398 -0.08823 -2.42820 D10 -0.21781 0.00121 0.00699 -0.06451 -0.05721 -0.27502 D11 -0.38078 -0.00043 -0.00422 0.06409 0.06002 -0.32076 D12 1.72019 -0.00002 -0.00502 0.08881 0.08377 1.80396 D13 -2.55004 0.00085 -0.00524 0.09063 0.08542 -2.46462 D14 2.78424 -0.00036 -0.00332 0.06879 0.06576 2.85000 D15 -1.39798 0.00004 -0.00411 0.09350 0.08951 -1.30847 D16 0.61498 0.00092 -0.00434 0.09532 0.09115 0.70613 D17 -1.44961 -0.00070 -0.00596 0.08570 0.07989 -1.36971 D18 2.79579 -0.00026 -0.00588 0.09278 0.08700 2.88279 D19 0.68365 -0.00100 -0.00668 0.07441 0.06791 0.75156 D20 2.69397 0.00036 -0.00523 0.11923 0.11401 2.80798 D21 0.65618 0.00080 -0.00516 0.12631 0.12112 0.77730 D22 -1.45596 0.00006 -0.00595 0.10794 0.10203 -1.35393 D23 0.68189 -0.00009 -0.00577 0.11369 0.10799 0.78988 D24 -1.35590 0.00035 -0.00569 0.12077 0.11510 -1.24080 D25 2.81514 -0.00039 -0.00649 0.10241 0.09601 2.91115 D26 1.11365 -0.00045 0.00152 -0.03429 -0.03277 1.08088 D27 -3.12969 -0.00014 0.00145 -0.02939 -0.02789 3.12560 D28 -1.00437 -0.00047 0.00240 -0.02484 -0.02233 -1.02670 D29 -3.03486 -0.00048 0.00169 -0.04917 -0.04753 -3.08239 D30 -0.99501 -0.00018 0.00162 -0.04427 -0.04265 -1.03767 D31 1.13031 -0.00050 0.00256 -0.03972 -0.03709 1.09322 D32 -0.99521 -0.00084 0.00070 -0.05348 -0.05278 -1.04799 D33 1.04464 -0.00054 0.00063 -0.04859 -0.04791 0.99673 D34 -3.11323 -0.00087 0.00157 -0.04404 -0.04235 3.12761 D35 0.84325 -0.00029 0.00304 -0.05345 -0.05052 0.79273 D36 -1.24934 -0.00046 0.00387 -0.07439 -0.07056 -1.31990 D37 3.00941 -0.00023 0.00496 -0.07608 -0.07114 2.93827 D38 -1.27196 -0.00029 0.00446 -0.04549 -0.04106 -1.31302 D39 2.91863 -0.00046 0.00530 -0.06643 -0.06109 2.85754 D40 0.89419 -0.00023 0.00639 -0.06812 -0.06167 0.83252 D41 2.97259 -0.00009 0.00387 -0.04262 -0.03883 2.93376 D42 0.88000 -0.00026 0.00470 -0.06356 -0.05886 0.82113 D43 -1.14444 -0.00002 0.00579 -0.06526 -0.05945 -1.20388 Item Value Threshold Converged? Maximum Force 0.005475 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.190732 0.001800 NO RMS Displacement 0.054067 0.001200 NO Predicted change in Energy=-5.943947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000989 -2.785414 0.966599 2 1 0 -0.983501 -2.598892 0.541899 3 6 0 1.051385 -2.008782 0.677273 4 6 0 0.073485 -3.949256 1.910554 5 1 0 -0.426169 -3.658374 2.861376 6 1 0 -0.509311 -4.805869 1.516195 7 6 0 1.516874 -4.390422 2.202064 8 1 0 1.899899 -4.991378 1.355335 9 1 0 1.535067 -5.054323 3.084699 10 6 0 2.431908 -3.178992 2.434527 11 1 0 2.078282 -2.617166 3.319688 12 1 0 3.462058 -3.503505 2.659132 13 6 0 2.433143 -2.258460 1.211485 14 1 0 3.047935 -2.706835 0.404851 15 1 0 2.920322 -1.298070 1.464880 16 1 0 0.964892 -1.156499 0.005589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088292 0.000000 3 C 1.337983 2.123044 0.000000 4 C 1.500279 2.194064 2.498541 0.000000 5 H 2.129485 2.610190 3.110406 1.112802 0.000000 6 H 2.155157 2.458629 3.311081 1.108584 1.770077 7 C 2.529888 3.495368 2.865986 1.537198 2.178533 8 H 2.936538 3.834014 3.174212 2.174874 3.075004 9 H 3.462325 4.340294 3.912156 2.176238 2.417642 10 C 2.866894 3.947603 2.522533 2.535747 2.929268 11 H 3.143324 4.134121 2.899484 2.789145 2.750716 12 H 3.919097 5.006395 3.460246 3.498784 3.896562 13 C 2.500604 3.498241 1.502323 2.985879 3.585745 14 H 3.099293 4.035209 2.132535 3.557823 4.359971 15 H 3.314058 4.217092 2.149037 3.915596 4.326689 16 H 2.122737 2.482813 1.088590 3.496139 4.043507 6 7 8 9 10 6 H 0.000000 7 C 2.179091 0.000000 8 H 2.421690 1.106709 0.000000 9 H 2.588710 1.104600 1.768549 0.000000 10 C 3.484369 1.535867 2.175415 2.178052 0.000000 11 H 3.839095 2.169954 3.086646 2.507994 1.106440 12 H 4.332924 2.186155 2.520713 2.509868 1.103161 13 C 3.903867 2.523105 2.788168 3.483148 1.530756 14 H 4.277269 2.899757 2.727737 3.870537 2.173018 15 H 4.906085 3.475018 3.833248 4.318817 2.171781 16 H 4.215817 3.948094 4.171613 4.999905 3.484588 11 12 13 14 15 11 H 0.000000 12 H 1.771092 0.000000 13 C 2.167745 2.168982 0.000000 14 H 3.073197 2.426512 1.108903 0.000000 15 H 2.426801 2.565864 1.106301 1.767644 0.000000 16 H 3.788989 4.334231 2.196420 2.627170 2.444028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.706545 1.289208 -0.040337 2 1 0 1.303618 2.198329 -0.077529 3 6 0 -0.628954 1.326299 0.032226 4 6 0 1.491828 0.012533 -0.105667 5 1 0 1.861471 -0.116273 -1.147349 6 1 0 2.399245 0.082065 0.527355 7 6 0 0.664289 -1.217032 0.302164 8 1 0 0.587694 -1.264124 1.405215 9 1 0 1.184650 -2.139819 -0.010612 10 6 0 -0.741700 -1.169794 -0.314158 11 1 0 -0.658876 -1.184619 -1.417395 12 1 0 -1.323958 -2.062849 -0.030619 13 6 0 -1.483918 0.094547 0.126029 14 1 0 -1.827634 -0.017759 1.174320 15 1 0 -2.400105 0.222538 -0.480702 16 1 0 -1.174637 2.267948 0.055769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7121156 4.5450420 2.5438998 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4608460572 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996842 0.003190 0.000538 0.079345 Ang= 9.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.608552552595E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9997 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 0.001293594 0.000595969 -0.000090590 2 1 -0.000019084 0.000256052 0.000213968 3 6 -0.000405027 -0.001410588 -0.000767571 4 6 -0.000497968 0.000243167 0.001454626 5 1 0.000210069 -0.000226718 -0.000586845 6 1 0.000582994 0.000607164 -0.000353332 7 6 0.000561229 -0.000694398 0.000317306 8 1 0.000071526 0.000282647 -0.000209081 9 1 0.000140035 -0.000289469 0.000188468 10 6 -0.001821923 -0.001638800 0.001541390 11 1 0.000176954 0.000189185 0.000774105 12 1 0.000317034 -0.001151129 0.000717222 13 6 -0.001501642 0.002799463 -0.002470638 14 1 0.000411423 -0.000235127 -0.001054483 15 1 0.000437159 0.000884084 0.000217470 16 1 0.000043627 -0.000211500 0.000107986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799463 RMS 0.000905439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004323422 RMS 0.000603404 Search for a local minimum. Step number 49 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 DE= -3.93D-04 DEPred=-5.94D-04 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 1.5000D+00 1.4909D+00 Trust test= 6.61D-01 RLast= 4.97D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 0 -1 1 0 -1 0 0 -1 1 -1 1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00282 0.00892 0.01520 0.01709 Eigenvalues --- 0.02947 0.03287 0.03660 0.03946 0.04647 Eigenvalues --- 0.04821 0.04964 0.05508 0.06944 0.08422 Eigenvalues --- 0.08510 0.08902 0.09395 0.10189 0.11123 Eigenvalues --- 0.11879 0.14549 0.15913 0.16672 0.17997 Eigenvalues --- 0.21495 0.26019 0.29437 0.31868 0.32764 Eigenvalues --- 0.36208 0.36512 0.36890 0.37143 0.37419 Eigenvalues --- 0.37887 0.39549 0.41188 0.43009 0.46591 Eigenvalues --- 0.48924 0.68538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 RFO step: Lambda=-6.46143947D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84356 0.15644 Iteration 1 RMS(Cart)= 0.04173333 RMS(Int)= 0.00092095 Iteration 2 RMS(Cart)= 0.00114566 RMS(Int)= 0.00025960 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00025960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 -0.00002 0.00050 0.00108 0.00157 2.05815 R2 2.52842 -0.00134 -0.00086 -0.00087 -0.00159 2.52683 R3 2.83512 0.00026 0.00036 -0.00301 -0.00276 2.83235 R4 2.83898 -0.00087 -0.00148 -0.00197 -0.00319 2.83578 R5 2.05714 -0.00024 -0.00109 -0.00068 -0.00177 2.05537 R6 2.10289 -0.00066 -0.00054 -0.00253 -0.00307 2.09983 R7 2.09492 -0.00065 -0.00007 -0.00162 -0.00170 2.09322 R8 2.90488 -0.00020 0.00086 -0.00451 -0.00388 2.90100 R9 2.09138 0.00003 -0.00006 -0.00088 -0.00094 2.09044 R10 2.08739 0.00033 0.00081 0.00093 0.00174 2.08913 R11 2.90237 -0.00061 0.00005 -0.00361 -0.00371 2.89865 R12 2.09087 0.00066 0.00014 0.00063 0.00077 2.09164 R13 2.08467 0.00078 -0.00033 0.00112 0.00079 2.08546 R14 2.89271 0.00432 0.00426 0.01470 0.01908 2.91179 R15 2.09552 0.00109 0.00082 0.00376 0.00458 2.10010 R16 2.09061 0.00101 -0.00064 0.00219 0.00155 2.09215 A1 2.12505 -0.00046 -0.00080 0.00138 0.00098 2.12603 A2 2.00667 -0.00029 -0.00045 -0.00046 -0.00051 2.00616 A3 2.15125 0.00076 0.00099 -0.00104 -0.00079 2.15046 A4 2.15160 -0.00006 -0.00147 0.00152 -0.00033 2.15127 A5 2.12410 0.00005 0.00056 -0.00094 -0.00020 2.12390 A6 2.00711 0.00002 0.00093 -0.00072 0.00040 2.00751 A7 1.88928 0.00009 0.00135 0.00250 0.00424 1.89352 A8 1.92859 -0.00054 -0.00300 0.00403 0.00144 1.93003 A9 1.96853 0.00040 0.00335 -0.01822 -0.01605 1.95247 A10 1.84407 0.00019 0.00021 0.00145 0.00146 1.84553 A11 1.91197 -0.00008 0.00176 0.00504 0.00719 1.91916 A12 1.91700 -0.00006 -0.00384 0.00649 0.00294 1.91994 A13 1.91317 0.00022 0.00168 0.00398 0.00577 1.91894 A14 1.91717 0.00033 -0.00147 0.00769 0.00664 1.92381 A15 1.94094 -0.00076 -0.00068 -0.01918 -0.02085 1.92010 A16 1.85384 -0.00007 0.00082 0.00193 0.00254 1.85638 A17 1.91549 0.00010 0.00094 -0.00180 -0.00066 1.91484 A18 1.92124 0.00022 -0.00124 0.00845 0.00763 1.92887 A19 1.90836 0.00021 0.00068 0.00134 0.00218 1.91054 A20 1.93386 -0.00087 -0.00153 -0.00236 -0.00366 1.93019 A21 1.93251 0.00002 0.00002 -0.00662 -0.00719 1.92532 A22 1.85974 -0.00016 -0.00022 -0.00211 -0.00245 1.85729 A23 1.91144 0.00005 0.00094 0.00289 0.00390 1.91534 A24 1.91646 0.00074 0.00012 0.00713 0.00752 1.92398 A25 1.96417 -0.00056 -0.00095 0.00213 0.00080 1.96497 A26 1.89490 -0.00012 -0.00092 -0.00466 -0.00548 1.88942 A27 1.92005 0.00022 0.00143 0.00238 0.00396 1.92401 A28 1.91610 0.00028 -0.00198 -0.00125 -0.00309 1.91301 A29 1.91707 0.00031 0.00277 0.00157 0.00440 1.92147 A30 1.84780 -0.00011 -0.00043 -0.00040 -0.00088 1.84692 D1 -3.10907 -0.00020 -0.00610 -0.00434 -0.01051 -3.11958 D2 0.00146 0.00006 -0.00514 -0.01008 -0.01528 -0.01382 D3 0.05569 -0.00018 0.00120 0.00235 0.00347 0.05916 D4 -3.11697 0.00007 0.00216 -0.00339 -0.00130 -3.11827 D5 -1.27647 0.00022 0.02129 -0.07984 -0.05873 -1.33521 D6 0.73512 0.00021 0.02067 -0.07450 -0.05377 0.68135 D7 2.88830 0.00001 0.01582 -0.07622 -0.06040 2.82790 D8 1.84339 0.00020 0.01442 -0.08610 -0.07182 1.77158 D9 -2.42820 0.00019 0.01380 -0.08076 -0.06685 -2.49505 D10 -0.27502 -0.00001 0.00895 -0.08247 -0.07348 -0.34850 D11 -0.32076 0.00041 -0.00939 0.05755 0.04811 -0.27265 D12 1.80396 0.00031 -0.01311 0.05411 0.04094 1.84490 D13 -2.46462 0.00024 -0.01336 0.05230 0.03895 -2.42568 D14 2.85000 0.00016 -0.01029 0.06294 0.05260 2.90260 D15 -1.30847 0.00007 -0.01400 0.05950 0.04543 -1.26304 D16 0.70613 0.00000 -0.01426 0.05769 0.04343 0.74957 D17 -1.36971 0.00047 -0.01250 0.11252 0.10003 -1.26968 D18 2.88279 0.00023 -0.01361 0.10346 0.08966 2.97245 D19 0.75156 0.00023 -0.01062 0.10035 0.08948 0.84104 D20 2.80798 0.00015 -0.01784 0.11788 0.10030 2.90828 D21 0.77730 -0.00008 -0.01895 0.10882 0.08993 0.86723 D22 -1.35393 -0.00008 -0.01596 0.10571 0.08975 -1.26418 D23 0.78988 0.00001 -0.01689 0.10958 0.09270 0.88258 D24 -1.24080 -0.00023 -0.01801 0.10051 0.08233 -1.15847 D25 2.91115 -0.00023 -0.01502 0.09741 0.08215 2.99330 D26 1.08088 0.00030 0.00513 -0.04552 -0.04032 1.04056 D27 3.12560 -0.00027 0.00436 -0.04868 -0.04416 3.08145 D28 -1.02670 0.00008 0.00349 -0.04579 -0.04202 -1.06872 D29 -3.08239 0.00014 0.00744 -0.05436 -0.04705 -3.12945 D30 -1.03767 -0.00044 0.00667 -0.05752 -0.05089 -1.08855 D31 1.09322 -0.00008 0.00580 -0.05462 -0.04875 1.04446 D32 -1.04799 0.00024 0.00826 -0.04814 -0.03986 -1.08786 D33 0.99673 -0.00033 0.00749 -0.05130 -0.04370 0.95304 D34 3.12761 0.00002 0.00662 -0.04840 -0.04156 3.08605 D35 0.79273 0.00014 0.00790 -0.03258 -0.02478 0.76795 D36 -1.31990 0.00047 0.01104 -0.02719 -0.01619 -1.33610 D37 2.93827 0.00025 0.01113 -0.02688 -0.01587 2.92240 D38 -1.31302 -0.00018 0.00642 -0.03191 -0.02544 -1.33845 D39 2.85754 0.00015 0.00956 -0.02652 -0.01685 2.84069 D40 0.83252 -0.00006 0.00965 -0.02622 -0.01653 0.81599 D41 2.93376 -0.00044 0.00607 -0.03515 -0.02914 2.90462 D42 0.82113 -0.00011 0.00921 -0.02976 -0.02056 0.80058 D43 -1.20388 -0.00033 0.00930 -0.02945 -0.02023 -1.22412 Item Value Threshold Converged? Maximum Force 0.004323 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.151048 0.001800 NO RMS Displacement 0.041949 0.001200 NO Predicted change in Energy=-1.048737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008848 -2.802513 0.953920 2 1 0 -0.972907 -2.633670 0.513643 3 6 0 1.056588 -2.025801 0.659111 4 6 0 0.074741 -3.931286 1.937780 5 1 0 -0.378329 -3.592173 2.894049 6 1 0 -0.546409 -4.782409 1.596126 7 6 0 1.517667 -4.397186 2.177712 8 1 0 1.886896 -4.951885 1.294714 9 1 0 1.554942 -5.103626 3.027260 10 6 0 2.422422 -3.187560 2.444316 11 1 0 2.056780 -2.642818 3.335762 12 1 0 3.449736 -3.515450 2.678838 13 6 0 2.428942 -2.245428 1.225066 14 1 0 3.070638 -2.674548 0.425610 15 1 0 2.891207 -1.276492 1.495596 16 1 0 0.975495 -1.199392 -0.043357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089126 0.000000 3 C 1.337143 2.123561 0.000000 4 C 1.498816 2.193066 2.495975 0.000000 5 H 2.130157 2.634119 3.083417 1.111180 0.000000 6 H 2.154235 2.443512 3.323625 1.107685 1.769045 7 C 2.513401 3.475928 2.853457 1.535144 2.180823 8 H 2.874544 3.763331 3.107310 2.176939 3.088356 9 H 3.461830 4.336931 3.915290 2.179987 2.457595 10 C 2.862670 3.944939 2.530246 2.514222 2.865341 11 H 3.145265 4.140463 2.923278 2.746448 2.650687 12 H 3.914502 5.002537 3.467782 3.480327 3.834878 13 C 2.498143 3.497060 1.500633 2.982003 3.532705 14 H 3.109669 4.044709 2.128801 3.583496 4.339424 15 H 3.306077 4.211596 2.151047 3.895631 4.243574 16 H 2.121076 2.482674 1.087653 3.492779 4.023257 6 7 8 9 10 6 H 0.000000 7 C 2.178772 0.000000 8 H 2.457751 1.106213 0.000000 9 H 2.562616 1.105521 1.770575 0.000000 10 C 3.475187 1.533902 2.172836 2.182580 0.000000 11 H 3.792199 2.170145 3.086508 2.530334 1.106849 12 H 4.329737 2.182080 2.534091 2.496787 1.103579 13 C 3.927680 2.523494 2.761083 3.490140 1.540852 14 H 4.346977 2.906727 2.709769 3.868635 2.181407 15 H 4.911086 3.477158 3.815431 4.333423 2.184493 16 H 4.223992 3.931029 4.086844 5.000749 3.497846 11 12 13 14 15 11 H 0.000000 12 H 1.770131 0.000000 13 C 2.179785 2.183674 0.000000 14 H 3.081866 2.434722 1.111327 0.000000 15 H 2.439124 2.593251 1.107119 1.769641 0.000000 16 H 3.830287 4.346992 2.194446 2.604926 2.458511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.665947 1.305493 -0.030237 2 1 0 1.239502 2.231117 -0.051467 3 6 0 -0.669164 1.305105 0.043446 4 6 0 1.482683 0.053217 -0.136060 5 1 0 1.793707 -0.076243 -1.194939 6 1 0 2.421783 0.150672 0.443215 7 6 0 0.700717 -1.180976 0.335070 8 1 0 0.599469 -1.165775 1.436535 9 1 0 1.256561 -2.103598 0.086108 10 6 0 -0.689849 -1.199951 -0.312096 11 1 0 -0.583750 -1.227795 -1.413496 12 1 0 -1.237575 -2.115023 -0.028324 13 6 0 -1.489779 0.050103 0.102272 14 1 0 -1.862834 -0.073514 1.141789 15 1 0 -2.391524 0.152083 -0.531897 16 1 0 -1.238663 2.230130 0.098107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7181874 4.5567011 2.5585088 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5574555713 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.003142 0.000989 -0.016177 Ang= 1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.603126952262E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9997 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 -0.001726799 0.002078969 0.000031053 2 1 0.000442708 0.000097443 -0.000161536 3 6 0.000002240 -0.000989805 -0.000659040 4 6 -0.001086447 -0.001720874 -0.000106044 5 1 0.000051686 -0.000244690 0.000054603 6 1 0.000248348 0.000142382 -0.000363889 7 6 0.000471063 -0.000868689 0.001935018 8 1 -0.000252365 -0.000343449 -0.000237795 9 1 0.000097488 0.000324261 -0.000269337 10 6 0.000335783 0.001654624 -0.001699238 11 1 0.000439426 0.000429295 -0.000100849 12 1 0.000252876 -0.000018011 -0.000173781 13 6 0.000733435 -0.000905459 0.000980654 14 1 0.000166325 0.000101001 0.000291444 15 1 -0.000198053 -0.000123682 0.000590598 16 1 0.000022284 0.000386683 -0.000111861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078969 RMS 0.000760452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001854634 RMS 0.000416427 Search for a local minimum. Step number 50 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 DE= 5.43D-05 DEPred=-1.05D-04 R=-5.17D-01 Trust test=-5.17D-01 RLast= 3.68D-01 DXMaxT set to 7.45D-01 ITU= -1 1 1 1 0 -1 1 0 -1 0 0 -1 1 -1 1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.00312 0.00763 0.01537 0.01658 Eigenvalues --- 0.02998 0.03298 0.03665 0.04012 0.04559 Eigenvalues --- 0.04794 0.04952 0.05495 0.06810 0.08265 Eigenvalues --- 0.08477 0.08802 0.09443 0.10071 0.10928 Eigenvalues --- 0.11728 0.14633 0.15930 0.16592 0.17738 Eigenvalues --- 0.21440 0.26031 0.29437 0.31899 0.32807 Eigenvalues --- 0.36096 0.36523 0.36839 0.37092 0.37397 Eigenvalues --- 0.37511 0.39458 0.41192 0.42794 0.45231 Eigenvalues --- 0.48566 0.68735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 RFO step: Lambda=-4.55079460D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31538 0.46016 0.22447 Iteration 1 RMS(Cart)= 0.04196813 RMS(Int)= 0.00104140 Iteration 2 RMS(Cart)= 0.00127203 RMS(Int)= 0.00008349 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00008348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05815 -0.00032 -0.00037 -0.00144 -0.00181 2.05634 R2 2.52683 0.00053 -0.00015 -0.00004 -0.00019 2.52664 R3 2.83235 0.00169 0.00240 0.00017 0.00249 2.83484 R4 2.83578 0.00088 0.00006 -0.00251 -0.00237 2.83342 R5 2.05537 0.00036 -0.00035 0.00006 -0.00030 2.05507 R6 2.09983 -0.00005 0.00133 -0.00484 -0.00351 2.09632 R7 2.09322 -0.00014 0.00105 0.00139 0.00244 2.09566 R8 2.90100 0.00128 0.00390 0.00098 0.00480 2.90580 R9 2.09044 0.00028 0.00056 0.00019 0.00075 2.09119 R10 2.08913 -0.00041 -0.00002 -0.00144 -0.00146 2.08767 R11 2.89865 0.00116 0.00262 -0.00061 0.00201 2.90066 R12 2.09164 -0.00002 -0.00033 0.00289 0.00256 2.09421 R13 2.08546 0.00020 -0.00101 0.00348 0.00247 2.08793 R14 2.91179 -0.00185 -0.00694 0.00562 -0.00124 2.91055 R15 2.10010 -0.00015 -0.00196 0.00141 -0.00055 2.09955 R16 2.09215 -0.00005 -0.00198 0.00642 0.00445 2.09660 A1 2.12603 0.00000 -0.00181 -0.00249 -0.00439 2.12164 A2 2.00616 0.00065 -0.00030 0.00068 0.00030 2.00646 A3 2.15046 -0.00064 0.00196 0.00250 0.00455 2.15501 A4 2.15127 0.00041 -0.00188 0.00509 0.00346 2.15473 A5 2.12390 -0.00012 0.00094 -0.00109 -0.00033 2.12356 A6 2.00751 -0.00029 0.00106 -0.00363 -0.00275 2.00477 A7 1.89352 -0.00004 -0.00097 0.00500 0.00408 1.89760 A8 1.93003 0.00015 -0.00529 -0.01037 -0.01568 1.91435 A9 1.95247 -0.00014 0.01579 0.00200 0.01781 1.97029 A10 1.84553 0.00008 -0.00070 0.00313 0.00244 1.84797 A11 1.91916 -0.00017 -0.00240 -0.00028 -0.00267 1.91649 A12 1.91994 0.00013 -0.00752 0.00065 -0.00684 1.91309 A13 1.91894 -0.00031 -0.00153 -0.00841 -0.00986 1.90907 A14 1.92381 0.00006 -0.00666 0.00645 -0.00027 1.92354 A15 1.92010 0.00018 0.01329 0.00363 0.01702 1.93712 A16 1.85638 0.00001 -0.00056 0.00174 0.00118 1.85756 A17 1.91484 -0.00010 0.00180 -0.00518 -0.00331 1.91153 A18 1.92887 0.00015 -0.00699 0.00152 -0.00558 1.92329 A19 1.91054 0.00023 -0.00052 0.00132 0.00073 1.91127 A20 1.93019 0.00003 0.00031 -0.00957 -0.00938 1.92081 A21 1.92532 0.00027 0.00496 0.00909 0.01435 1.93967 A22 1.85729 0.00002 0.00136 -0.00071 0.00069 1.85798 A23 1.91534 -0.00036 -0.00132 -0.00502 -0.00644 1.90890 A24 1.92398 -0.00020 -0.00498 0.00444 -0.00060 1.92338 A25 1.96497 0.00035 -0.00191 -0.00195 -0.00348 1.96149 A26 1.88942 0.00000 0.00243 0.00293 0.00528 1.89470 A27 1.92401 0.00015 -0.00065 -0.00021 -0.00105 1.92296 A28 1.91301 -0.00011 -0.00073 0.00628 0.00549 1.91850 A29 1.92147 -0.00056 0.00096 -0.00993 -0.00912 1.91235 A30 1.84692 0.00018 -0.00001 0.00354 0.00358 1.85050 D1 -3.11958 0.00006 -0.00156 -0.01226 -0.01387 -3.13344 D2 -0.01382 0.00021 0.00308 0.00082 0.00387 -0.00995 D3 0.05916 -0.00022 -0.00066 -0.03587 -0.03654 0.02262 D4 -3.11827 -0.00006 0.00398 -0.02278 -0.01881 -3.13708 D5 -1.33521 -0.00016 0.07076 0.00861 0.07936 -1.25585 D6 0.68135 -0.00001 0.06647 0.00955 0.07601 0.75736 D7 2.82790 0.00017 0.06404 0.00431 0.06829 2.89620 D8 1.77158 0.00008 0.06986 0.03067 0.10057 1.87214 D9 -2.49505 0.00024 0.06557 0.03160 0.09722 -2.39783 D10 -0.34850 0.00042 0.06315 0.02637 0.08951 -0.25899 D11 -0.27265 -0.00005 -0.04641 0.03336 -0.01311 -0.28575 D12 1.84490 0.00003 -0.04683 0.04203 -0.00478 1.84011 D13 -2.42568 0.00033 -0.04584 0.04780 0.00191 -2.42376 D14 2.90260 -0.00020 -0.05077 0.02104 -0.02978 2.87282 D15 -1.26304 -0.00011 -0.05119 0.02971 -0.02146 -1.28450 D16 0.74957 0.00018 -0.05020 0.03548 -0.01476 0.73481 D17 -1.26968 -0.00043 -0.08642 -0.00713 -0.09355 -1.36323 D18 2.97245 -0.00029 -0.08091 -0.00807 -0.08896 2.88349 D19 0.84104 -0.00064 -0.07650 -0.01665 -0.09317 0.74787 D20 2.90828 -0.00017 -0.09426 -0.01458 -0.10882 2.79946 D21 0.86723 -0.00003 -0.08875 -0.01551 -0.10423 0.76300 D22 -1.26418 -0.00037 -0.08435 -0.02409 -0.10844 -1.37262 D23 0.88258 -0.00024 -0.08771 -0.01859 -0.10627 0.77631 D24 -1.15847 -0.00010 -0.08220 -0.01952 -0.10169 -1.26016 D25 2.99330 -0.00044 -0.07779 -0.02810 -0.10589 2.88741 D26 1.04056 0.00011 0.03496 0.01371 0.04870 1.08926 D27 3.08145 0.00029 0.03649 0.00802 0.04451 3.12595 D28 -1.06872 0.00023 0.03378 0.01334 0.04707 -1.02165 D29 -3.12945 -0.00022 0.04288 0.00226 0.04517 -3.08428 D30 -1.08855 -0.00004 0.04441 -0.00342 0.04097 -1.04758 D31 1.04446 -0.00010 0.04170 0.00189 0.04354 1.08800 D32 -1.08786 -0.00018 0.03914 0.00217 0.04135 -1.04651 D33 0.95304 -0.00001 0.04067 -0.00351 0.03716 0.99019 D34 3.08605 -0.00006 0.03796 0.00181 0.03972 3.12578 D35 0.76795 -0.00006 0.02831 -0.02094 0.00738 0.77534 D36 -1.33610 -0.00021 0.02693 -0.02772 -0.00083 -1.33692 D37 2.92240 -0.00003 0.02683 -0.02995 -0.00307 2.91933 D38 -1.33845 -0.00029 0.02663 -0.02513 0.00149 -1.33696 D39 2.84069 -0.00043 0.02525 -0.03192 -0.00672 2.83396 D40 0.81599 -0.00026 0.02516 -0.03414 -0.00896 0.80703 D41 2.90462 0.00002 0.02867 -0.02390 0.00481 2.90944 D42 0.80058 -0.00013 0.02729 -0.03069 -0.00340 0.79718 D43 -1.22412 0.00005 0.02719 -0.03291 -0.00564 -1.22976 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.174191 0.001800 NO RMS Displacement 0.041870 0.001200 NO Predicted change in Energy=-2.040361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001778 -2.782241 0.973573 2 1 0 -0.984496 -2.588663 0.556562 3 6 0 1.054104 -2.016890 0.666121 4 6 0 0.072784 -3.946185 1.917288 5 1 0 -0.432865 -3.667902 2.864640 6 1 0 -0.504656 -4.797973 1.503948 7 6 0 1.515026 -4.393128 2.208242 8 1 0 1.893647 -4.989393 1.356365 9 1 0 1.537917 -5.058360 3.089951 10 6 0 2.430901 -3.182227 2.434087 11 1 0 2.086022 -2.618145 3.323464 12 1 0 3.458601 -3.520917 2.657449 13 6 0 2.432654 -2.250811 1.207438 14 1 0 3.059712 -2.687883 0.401112 15 1 0 2.907708 -1.284596 1.475170 16 1 0 0.968422 -1.176920 -0.019265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088167 0.000000 3 C 1.337042 2.120099 0.000000 4 C 1.500134 2.193692 2.500117 0.000000 5 H 2.132942 2.606968 3.125765 1.109324 0.000000 6 H 2.144982 2.451294 3.296379 1.108977 1.770225 7 C 2.531656 3.497392 2.870034 1.537684 2.179699 8 H 2.932102 3.832350 3.164972 2.172201 3.071464 9 H 3.466914 4.345116 3.919129 2.181442 2.422420 10 C 2.862469 3.942380 2.525724 2.532079 2.936394 11 H 3.145312 4.133364 2.913388 2.791800 2.767183 12 H 3.915444 5.002393 3.465413 3.491768 3.899748 13 C 2.499254 3.494953 1.499381 2.991181 3.600786 14 H 3.112487 4.048411 2.131413 3.578247 4.384918 15 H 3.307412 4.206386 2.150968 3.913607 4.332459 16 H 2.120657 2.477596 1.087495 3.495888 4.060235 6 7 8 9 10 6 H 0.000000 7 C 2.176934 0.000000 8 H 2.410452 1.106608 0.000000 9 H 2.599098 1.104748 1.771051 0.000000 10 C 3.477541 1.534964 2.171630 2.178865 0.000000 11 H 3.843683 2.172630 3.086957 2.511891 1.108206 12 H 4.320745 2.177160 2.509645 2.497962 1.104884 13 C 3.899197 2.536370 2.795092 3.496675 1.540197 14 H 4.286426 2.925686 2.751212 3.894211 2.184667 15 H 4.897844 3.484241 3.842910 4.327256 2.178961 16 H 4.195493 3.950261 4.157325 5.005709 3.489848 11 12 13 14 15 11 H 0.000000 12 H 1.772722 0.000000 13 C 2.175466 2.183636 0.000000 14 H 3.081084 2.438056 1.111033 0.000000 15 H 2.422749 2.588899 1.109473 1.773674 0.000000 16 H 3.807886 4.342823 2.191351 2.614042 2.450666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.633964 1.323076 -0.047398 2 1 0 1.179137 2.263624 -0.094983 3 6 0 -0.699746 1.290976 0.041309 4 6 0 1.489075 0.091971 -0.107133 5 1 0 1.880801 -0.019811 -1.138954 6 1 0 2.378261 0.222902 0.542511 7 6 0 0.732671 -1.182142 0.303915 8 1 0 0.654065 -1.222824 1.406978 9 1 0 1.300833 -2.078796 -0.002143 10 6 0 -0.673082 -1.209789 -0.311885 11 1 0 -0.592685 -1.228883 -1.417005 12 1 0 -1.196360 -2.138119 -0.020076 13 6 0 -1.492655 0.020812 0.119538 14 1 0 -1.849916 -0.109289 1.163489 15 1 0 -2.403888 0.099226 -0.508502 16 1 0 -1.291615 2.202538 0.078603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7052285 4.5377706 2.5397279 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3937421995 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.002439 -0.000168 -0.010926 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.615432514877E-02 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 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 0.000703797 0.000310831 -0.000100028 2 1 -0.000266895 -0.000060891 0.000000806 3 6 -0.000412671 -0.000108256 0.000035948 4 6 -0.000274501 -0.000973019 -0.000042069 5 1 -0.000165607 0.000294511 0.000411530 6 1 0.000189918 0.000007312 0.000320630 7 6 -0.000090651 0.001074218 -0.000899716 8 1 0.000192187 -0.000243911 -0.000096819 9 1 -0.000190449 0.000037432 -0.000128590 10 6 -0.000208692 0.000920175 -0.000498881 11 1 0.000295101 -0.000264118 -0.000480774 12 1 -0.000057241 0.000432600 -0.000159242 13 6 0.000921533 -0.001200785 0.001770451 14 1 -0.000039387 0.000063876 0.000501957 15 1 -0.000401097 -0.000786931 -0.000290090 16 1 -0.000195345 0.000496955 -0.000345113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770451 RMS 0.000523068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191021 RMS 0.000331475 Search for a local minimum. Step number 51 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 DE= -1.23D-04 DEPred=-2.04D-04 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 1.2537D+00 1.1980D+00 Trust test= 6.03D-01 RLast= 3.99D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 -1 1 0 -1 0 0 -1 1 -1 1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00388 0.00717 0.01492 0.01661 Eigenvalues --- 0.03120 0.03247 0.03699 0.04121 0.04735 Eigenvalues --- 0.04862 0.04940 0.05478 0.06912 0.08465 Eigenvalues --- 0.08554 0.09015 0.09483 0.10167 0.11111 Eigenvalues --- 0.11807 0.14762 0.15985 0.16682 0.18082 Eigenvalues --- 0.21684 0.28998 0.29473 0.32591 0.33274 Eigenvalues --- 0.36021 0.36806 0.36985 0.37185 0.37424 Eigenvalues --- 0.38993 0.39732 0.41309 0.43095 0.45667 Eigenvalues --- 0.49532 0.69007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 RFO step: Lambda=-1.86414709D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65483 0.16361 0.22517 -0.04361 Iteration 1 RMS(Cart)= 0.00994436 RMS(Int)= 0.00006705 Iteration 2 RMS(Cart)= 0.00007309 RMS(Int)= 0.00002955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05634 0.00023 0.00020 0.00020 0.00040 2.05674 R2 2.52664 -0.00015 0.00059 -0.00064 -0.00005 2.52659 R3 2.83484 0.00018 -0.00046 0.00170 0.00127 2.83611 R4 2.83342 0.00062 0.00181 0.00057 0.00234 2.83576 R5 2.05507 0.00062 0.00073 0.00057 0.00130 2.05636 R6 2.09632 0.00050 0.00192 0.00013 0.00205 2.09836 R7 2.09566 -0.00022 -0.00051 -0.00064 -0.00116 2.09451 R8 2.90580 -0.00029 -0.00119 0.00035 -0.00081 2.90499 R9 2.09119 0.00027 -0.00007 0.00070 0.00063 2.09182 R10 2.08767 -0.00013 -0.00004 -0.00020 -0.00023 2.08744 R11 2.90066 -0.00022 -0.00003 -0.00047 -0.00049 2.90017 R12 2.09421 -0.00061 -0.00106 -0.00042 -0.00148 2.09272 R13 2.08793 -0.00022 -0.00090 0.00050 -0.00040 2.08752 R14 2.91055 -0.00219 -0.00422 -0.00138 -0.00564 2.90491 R15 2.09955 -0.00041 -0.00087 -0.00021 -0.00108 2.09847 R16 2.09660 -0.00093 -0.00164 -0.00039 -0.00203 2.09457 A1 2.12164 0.00017 0.00156 -0.00032 0.00119 2.12283 A2 2.00646 -0.00013 0.00012 -0.00028 -0.00022 2.00624 A3 2.15501 -0.00004 -0.00170 0.00063 -0.00098 2.15402 A4 2.15473 -0.00028 -0.00072 -0.00046 -0.00114 2.15358 A5 2.12356 0.00000 0.00000 -0.00025 -0.00026 2.12331 A6 2.00477 0.00028 0.00062 0.00080 0.00141 2.00618 A7 1.89760 0.00009 -0.00255 0.00097 -0.00163 1.89597 A8 1.91435 0.00032 0.00599 -0.00017 0.00577 1.92012 A9 1.97029 -0.00048 -0.00417 -0.00182 -0.00582 1.96447 A10 1.84797 -0.00004 -0.00116 0.00121 0.00006 1.84803 A11 1.91649 0.00015 -0.00088 0.00109 0.00017 1.91666 A12 1.91309 -0.00002 0.00290 -0.00106 0.00180 1.91490 A13 1.90907 0.00008 0.00189 0.00116 0.00304 1.91211 A14 1.92354 -0.00038 -0.00070 -0.00109 -0.00184 1.92170 A15 1.93712 0.00043 -0.00190 -0.00067 -0.00247 1.93465 A16 1.85756 0.00003 -0.00110 -0.00048 -0.00155 1.85600 A17 1.91153 -0.00006 0.00100 0.00093 0.00190 1.91343 A18 1.92329 -0.00012 0.00089 0.00019 0.00104 1.92432 A19 1.91127 0.00003 -0.00084 0.00240 0.00156 1.91284 A20 1.92081 0.00036 0.00433 -0.00060 0.00372 1.92454 A21 1.93967 -0.00014 -0.00365 -0.00079 -0.00442 1.93525 A22 1.85798 -0.00006 0.00027 -0.00168 -0.00141 1.85657 A23 1.90890 0.00013 0.00125 0.00121 0.00248 1.91138 A24 1.92338 -0.00031 -0.00119 -0.00053 -0.00175 1.92162 A25 1.96149 0.00036 0.00132 0.00029 0.00162 1.96312 A26 1.89470 0.00011 -0.00057 0.00168 0.00111 1.89581 A27 1.92296 -0.00017 -0.00075 -0.00092 -0.00167 1.92128 A28 1.91850 -0.00026 -0.00078 -0.00122 -0.00202 1.91648 A29 1.91235 -0.00008 0.00158 0.00031 0.00190 1.91425 A30 1.85050 0.00003 -0.00095 -0.00017 -0.00112 1.84937 D1 -3.13344 -0.00004 0.00840 -0.00660 0.00181 -3.13164 D2 -0.00995 -0.00003 0.00287 -0.00028 0.00260 -0.00735 D3 0.02262 -0.00007 0.01165 -0.00875 0.00292 0.02553 D4 -3.13708 -0.00006 0.00613 -0.00243 0.00371 -3.13337 D5 -1.25585 -0.00009 -0.02266 0.00259 -0.02006 -1.27591 D6 0.75736 0.00009 -0.02223 0.00448 -0.01776 0.73960 D7 2.89620 -0.00003 -0.01702 0.00172 -0.01528 2.88091 D8 1.87214 -0.00006 -0.02569 0.00460 -0.02109 1.85105 D9 -2.39783 0.00012 -0.02527 0.00649 -0.01879 -2.41662 D10 -0.25899 0.00001 -0.02005 0.00374 -0.01631 -0.27531 D11 -0.28575 -0.00006 -0.00159 0.00670 0.00512 -0.28063 D12 1.84011 -0.00008 -0.00213 0.00651 0.00439 1.84451 D13 -2.42376 -0.00008 -0.00401 0.00676 0.00276 -2.42101 D14 2.87282 -0.00006 0.00360 0.00078 0.00439 2.87721 D15 -1.28450 -0.00009 0.00306 0.00059 0.00366 -1.28084 D16 0.73481 -0.00008 0.00118 0.00084 0.00202 0.73683 D17 -1.36323 -0.00010 0.01761 0.00098 0.01859 -1.34464 D18 2.88349 0.00004 0.01822 0.00152 0.01975 2.90324 D19 0.74787 0.00015 0.01887 0.00248 0.02137 0.76924 D20 2.79946 0.00000 0.02432 0.00020 0.02449 2.82396 D21 0.76300 0.00013 0.02493 0.00073 0.02565 0.78865 D22 -1.37262 0.00025 0.02558 0.00169 0.02727 -1.34535 D23 0.77631 -0.00003 0.02456 -0.00127 0.02329 0.79960 D24 -1.26016 0.00011 0.02517 -0.00074 0.02445 -1.23571 D25 2.88741 0.00023 0.02582 0.00023 0.02607 2.91348 D26 1.08926 -0.00027 -0.01092 -0.00182 -0.01275 1.07650 D27 3.12595 -0.00012 -0.00856 -0.00279 -0.01137 3.11458 D28 -1.02165 -0.00037 -0.00959 -0.00441 -0.01403 -1.03568 D29 -3.08428 0.00006 -0.00912 -0.00019 -0.00930 -3.09358 D30 -1.04758 0.00022 -0.00676 -0.00116 -0.00792 -1.05550 D31 1.08800 -0.00003 -0.00780 -0.00278 -0.01058 1.07742 D32 -1.04651 0.00000 -0.00934 -0.00011 -0.00946 -1.05597 D33 0.99019 0.00015 -0.00698 -0.00109 -0.00808 0.98211 D34 3.12578 -0.00010 -0.00801 -0.00271 -0.01074 3.11504 D35 0.77534 0.00002 -0.00025 -0.00024 -0.00048 0.77485 D36 -1.33692 -0.00017 0.00015 -0.00172 -0.00156 -1.33849 D37 2.91933 -0.00001 0.00084 -0.00099 -0.00014 2.91919 D38 -1.33696 -0.00001 0.00231 -0.00353 -0.00123 -1.33819 D39 2.83396 -0.00020 0.00272 -0.00502 -0.00231 2.83165 D40 0.80703 -0.00004 0.00340 -0.00429 -0.00089 0.80615 D41 2.90944 0.00016 0.00194 -0.00189 0.00004 2.90948 D42 0.79718 -0.00003 0.00234 -0.00338 -0.00104 0.79613 D43 -1.22976 0.00013 0.00303 -0.00265 0.00038 -1.22938 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.041226 0.001800 NO RMS Displacement 0.009960 0.001200 NO Predicted change in Energy=-2.705201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002514 -2.785672 0.969874 2 1 0 -0.982696 -2.597059 0.547550 3 6 0 1.054989 -2.020147 0.663482 4 6 0 0.072050 -3.943794 1.921888 5 1 0 -0.420655 -3.651231 2.873019 6 1 0 -0.515176 -4.796276 1.525764 7 6 0 1.515747 -4.393028 2.199519 8 1 0 1.892576 -4.980784 1.340529 9 1 0 1.541934 -5.068129 3.073444 10 6 0 2.428612 -3.182201 2.435935 11 1 0 2.080012 -2.622283 3.325514 12 1 0 3.456975 -3.516559 2.661702 13 6 0 2.432291 -2.251602 1.212415 14 1 0 3.065098 -2.686956 0.410449 15 1 0 2.902617 -1.284413 1.480531 16 1 0 0.970371 -1.182102 -0.025470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088380 0.000000 3 C 1.337014 2.120950 0.000000 4 C 1.500805 2.194309 2.500035 0.000000 5 H 2.133126 2.614378 3.117694 1.110406 0.000000 6 H 2.149313 2.451945 3.303913 1.108366 1.770639 7 C 2.526954 3.492381 2.863960 1.537254 2.180257 8 H 2.920315 3.818135 3.150447 2.174315 3.076895 9 H 3.464742 4.342820 3.916022 2.179626 2.428894 10 C 2.862258 3.942767 2.525628 2.529358 2.920506 11 H 3.145113 4.134960 2.915416 2.783607 2.741682 12 H 3.915326 5.002579 3.464342 3.491070 3.885718 13 C 2.499575 3.496216 1.500620 2.989583 3.585508 14 H 3.114823 4.051113 2.132885 3.580842 4.375449 15 H 3.305321 4.205848 2.150025 3.908864 4.311031 16 H 2.121060 2.478897 1.088180 3.496589 4.053738 6 7 8 9 10 6 H 0.000000 7 C 2.177431 0.000000 8 H 2.421906 1.106943 0.000000 9 H 2.588614 1.104624 1.770191 0.000000 10 C 3.478439 1.534704 2.173051 2.179299 0.000000 11 H 3.834103 2.172970 3.088337 2.516989 1.107421 12 H 4.325046 2.179490 2.517300 2.498857 1.104670 13 C 3.906548 2.529848 2.784985 3.491274 1.537214 14 H 4.302502 2.917523 2.738887 3.883499 2.180132 15 H 4.900667 3.479057 3.834442 4.324967 2.176941 16 H 4.204217 3.944370 4.140822 5.003116 3.490756 11 12 13 14 15 11 H 0.000000 12 H 1.770989 0.000000 13 C 2.174096 2.179570 0.000000 14 H 3.077691 2.431039 1.110462 0.000000 15 H 2.422919 2.585527 1.108399 1.771610 0.000000 16 H 3.812416 4.342094 2.193947 2.615816 2.451955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.661406 1.309670 -0.044654 2 1 0 1.226960 2.238643 -0.086229 3 6 0 -0.672688 1.304334 0.043507 4 6 0 1.490200 0.060349 -0.113297 5 1 0 1.861270 -0.062535 -1.152628 6 1 0 2.393098 0.168802 0.520335 7 6 0 0.705876 -1.191665 0.311493 8 1 0 0.621605 -1.219448 1.414873 9 1 0 1.257618 -2.102797 0.018894 10 6 0 -0.696034 -1.195902 -0.312965 11 1 0 -0.610868 -1.218184 -1.416882 12 1 0 -1.240851 -2.112432 -0.024098 13 6 0 -1.490572 0.048265 0.115738 14 1 0 -1.854844 -0.078285 1.157092 15 1 0 -2.397060 0.147618 -0.514307 16 1 0 -1.246062 2.228313 0.084021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111604 4.5414189 2.5448925 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4412465368 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000417 0.000075 0.010136 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618416179535E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9997 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 0.000129950 -0.000052376 -0.000058484 2 1 -0.000096137 -0.000000795 0.000042556 3 6 -0.000067643 -0.000088350 0.000057021 4 6 -0.000168963 -0.000236498 -0.000047025 5 1 0.000002198 0.000063162 0.000021627 6 1 0.000167791 0.000142065 0.000052277 7 6 -0.000075203 0.000183979 -0.000031318 8 1 0.000012263 0.000009891 -0.000030249 9 1 -0.000028557 -0.000047700 0.000029657 10 6 -0.000052496 0.000059349 0.000089281 11 1 0.000089179 -0.000111561 -0.000116951 12 1 0.000010657 0.000020973 0.000020737 13 6 0.000207907 0.000095281 0.000203902 14 1 0.000009122 0.000048215 -0.000023970 15 1 -0.000137853 -0.000217899 -0.000106844 16 1 -0.000002215 0.000132263 -0.000102218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236498 RMS 0.000100994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274479 RMS 0.000053404 Search for a local minimum. Step number 52 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 DE= -2.98D-05 DEPred=-2.71D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 2.0148D+00 2.7505D-01 Trust test= 1.10D+00 RLast= 9.17D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 0 -1 1 0 -1 0 0 -1 1 -1 1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00383 0.00737 0.01513 0.01652 Eigenvalues --- 0.03132 0.03249 0.03717 0.04133 0.04747 Eigenvalues --- 0.04823 0.04927 0.05486 0.06899 0.08483 Eigenvalues --- 0.08535 0.09009 0.09484 0.10120 0.11086 Eigenvalues --- 0.11794 0.14718 0.15878 0.16662 0.17875 Eigenvalues --- 0.21672 0.29383 0.30393 0.32194 0.32725 Eigenvalues --- 0.35892 0.36625 0.36973 0.37154 0.37366 Eigenvalues --- 0.38585 0.39708 0.41217 0.42949 0.45770 Eigenvalues --- 0.48623 0.69009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-5.09032988D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03353 -0.04319 0.01238 0.00143 -0.00416 Iteration 1 RMS(Cart)= 0.00134957 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 0.00007 0.00002 0.00020 0.00022 2.05696 R2 2.52659 0.00001 0.00002 0.00008 0.00009 2.52668 R3 2.83611 -0.00003 0.00000 -0.00013 -0.00013 2.83598 R4 2.83576 0.00010 0.00013 0.00023 0.00036 2.83612 R5 2.05636 0.00017 0.00007 0.00028 0.00035 2.05671 R6 2.09836 0.00003 0.00011 0.00000 0.00011 2.09847 R7 2.09451 -0.00022 -0.00006 -0.00065 -0.00072 2.09379 R8 2.90499 -0.00007 -0.00011 -0.00013 -0.00023 2.90476 R9 2.09182 0.00002 0.00001 0.00007 0.00009 2.09190 R10 2.08744 0.00005 -0.00001 0.00021 0.00020 2.08763 R11 2.90017 -0.00003 -0.00005 0.00006 0.00001 2.90018 R12 2.09272 -0.00018 -0.00008 -0.00045 -0.00053 2.09220 R13 2.08752 0.00001 -0.00003 0.00011 0.00009 2.08761 R14 2.90491 -0.00004 -0.00024 0.00011 -0.00013 2.90479 R15 2.09847 0.00000 -0.00004 -0.00002 -0.00006 2.09841 R16 2.09457 -0.00027 -0.00009 -0.00061 -0.00070 2.09387 A1 2.12283 0.00006 0.00011 0.00028 0.00038 2.12321 A2 2.00624 -0.00006 0.00000 -0.00035 -0.00035 2.00588 A3 2.15402 0.00000 -0.00011 0.00006 -0.00005 2.15398 A4 2.15358 -0.00002 -0.00003 0.00011 0.00008 2.15366 A5 2.12331 0.00002 -0.00002 -0.00005 -0.00007 2.12323 A6 2.00618 0.00000 0.00005 -0.00006 -0.00001 2.00617 A7 1.89597 0.00000 -0.00012 -0.00021 -0.00033 1.89564 A8 1.92012 0.00001 0.00043 0.00013 0.00056 1.92068 A9 1.96447 -0.00002 -0.00050 -0.00018 -0.00068 1.96379 A10 1.84803 0.00003 -0.00002 0.00046 0.00044 1.84847 A11 1.91666 0.00001 0.00000 0.00001 0.00001 1.91667 A12 1.91490 -0.00002 0.00024 -0.00018 0.00006 1.91496 A13 1.91211 -0.00002 0.00017 -0.00043 -0.00027 1.91184 A14 1.92170 -0.00004 0.00000 -0.00014 -0.00014 1.92156 A15 1.93465 0.00008 -0.00029 0.00063 0.00034 1.93499 A16 1.85600 0.00002 -0.00008 -0.00005 -0.00013 1.85588 A17 1.91343 -0.00002 0.00007 -0.00032 -0.00025 1.91318 A18 1.92432 -0.00001 0.00014 0.00028 0.00042 1.92474 A19 1.91284 -0.00001 0.00003 0.00016 0.00019 1.91303 A20 1.92454 0.00004 0.00025 -0.00003 0.00022 1.92476 A21 1.93525 -0.00004 -0.00031 0.00004 -0.00027 1.93498 A22 1.85657 -0.00003 -0.00005 -0.00038 -0.00043 1.85614 A23 1.91138 0.00003 0.00013 0.00013 0.00026 1.91164 A24 1.92162 0.00000 -0.00004 0.00006 0.00003 1.92165 A25 1.96312 0.00001 0.00012 0.00021 0.00032 1.96344 A26 1.89581 -0.00003 0.00000 -0.00029 -0.00029 1.89551 A27 1.92128 -0.00002 -0.00007 -0.00056 -0.00063 1.92065 A28 1.91648 0.00004 -0.00008 0.00063 0.00055 1.91704 A29 1.91425 0.00002 0.00009 0.00013 0.00022 1.91446 A30 1.84937 -0.00002 -0.00006 -0.00013 -0.00020 1.84918 D1 -3.13164 0.00000 0.00033 -0.00114 -0.00081 -3.13244 D2 -0.00735 -0.00001 0.00015 -0.00119 -0.00105 -0.00840 D3 0.02553 0.00002 0.00043 0.00020 0.00063 0.02616 D4 -3.13337 0.00001 0.00025 0.00014 0.00039 -3.13298 D5 -1.27591 0.00001 -0.00217 0.00062 -0.00155 -1.27746 D6 0.73960 0.00005 -0.00203 0.00112 -0.00090 0.73870 D7 2.88091 0.00002 -0.00176 0.00087 -0.00089 2.88003 D8 1.85105 0.00000 -0.00226 -0.00063 -0.00289 1.84817 D9 -2.41662 0.00004 -0.00212 -0.00012 -0.00224 -2.41886 D10 -0.27531 0.00000 -0.00185 -0.00038 -0.00223 -0.27754 D11 -0.28063 -0.00002 0.00068 0.00060 0.00128 -0.27935 D12 1.84451 0.00002 0.00065 0.00133 0.00198 1.84649 D13 -2.42101 -0.00004 0.00054 0.00070 0.00123 -2.41978 D14 2.87721 -0.00001 0.00085 0.00065 0.00150 2.87871 D15 -1.28084 0.00003 0.00083 0.00138 0.00221 -1.27863 D16 0.73683 -0.00003 0.00071 0.00075 0.00146 0.73829 D17 -1.34464 0.00001 0.00213 0.00029 0.00242 -1.34223 D18 2.90324 0.00003 0.00213 0.00068 0.00281 2.90605 D19 0.76924 0.00002 0.00214 0.00000 0.00214 0.77138 D20 2.82396 0.00002 0.00262 0.00067 0.00329 2.82724 D21 0.78865 0.00004 0.00262 0.00106 0.00368 0.79233 D22 -1.34535 0.00003 0.00263 0.00038 0.00302 -1.34233 D23 0.79960 -0.00001 0.00251 0.00020 0.00271 0.80231 D24 -1.23571 0.00001 0.00251 0.00060 0.00310 -1.23260 D25 2.91348 0.00000 0.00252 -0.00008 0.00244 2.91592 D26 1.07650 0.00000 -0.00114 0.00113 -0.00001 1.07649 D27 3.11458 -0.00001 -0.00105 0.00075 -0.00030 3.11428 D28 -1.03568 0.00000 -0.00113 0.00084 -0.00029 -1.03597 D29 -3.09358 0.00001 -0.00107 0.00078 -0.00029 -3.09387 D30 -1.05550 0.00000 -0.00098 0.00040 -0.00058 -1.05608 D31 1.07742 0.00000 -0.00106 0.00049 -0.00057 1.07685 D32 -1.05597 0.00001 -0.00104 0.00069 -0.00036 -1.05632 D33 0.98211 0.00000 -0.00095 0.00031 -0.00064 0.98147 D34 3.11504 0.00000 -0.00103 0.00040 -0.00064 3.11440 D35 0.77485 -0.00003 -0.00037 -0.00130 -0.00166 0.77319 D36 -1.33849 -0.00003 -0.00038 -0.00151 -0.00189 -1.34038 D37 2.91919 -0.00004 -0.00031 -0.00178 -0.00210 2.91709 D38 -1.33819 -0.00001 -0.00030 -0.00161 -0.00190 -1.34009 D39 2.83165 -0.00001 -0.00031 -0.00182 -0.00213 2.82952 D40 0.80615 -0.00002 -0.00024 -0.00209 -0.00234 0.80381 D41 2.90948 0.00000 -0.00029 -0.00126 -0.00155 2.90793 D42 0.79613 0.00000 -0.00030 -0.00148 -0.00178 0.79435 D43 -1.22938 -0.00001 -0.00024 -0.00175 -0.00198 -1.23136 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004781 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-6.912432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002673 -2.786534 0.969018 2 1 0 -0.982688 -2.598388 0.546538 3 6 0 1.055158 -2.020798 0.662971 4 6 0 0.071754 -3.943489 1.922375 5 1 0 -0.419619 -3.648735 2.873587 6 1 0 -0.516117 -4.795980 1.528293 7 6 0 1.515458 -4.392873 2.199041 8 1 0 1.891815 -4.979668 1.339129 9 1 0 1.541775 -5.069278 3.072085 10 6 0 2.428797 -3.182530 2.436151 11 1 0 2.080973 -2.623283 3.326110 12 1 0 3.457196 -3.517193 2.661529 13 6 0 2.432319 -2.251360 1.213150 14 1 0 3.066195 -2.685024 0.411156 15 1 0 2.900822 -1.283880 1.481879 16 1 0 0.970745 -1.183221 -0.026867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088497 0.000000 3 C 1.337064 2.121316 0.000000 4 C 1.500735 2.194100 2.499984 0.000000 5 H 2.132863 2.614466 3.116403 1.110465 0.000000 6 H 2.149373 2.451722 3.304440 1.107986 1.770677 7 C 2.526223 3.491658 2.863237 1.537131 2.180201 8 H 2.918163 3.815948 3.148349 2.174043 3.077121 9 H 3.464483 4.342418 3.915847 2.179494 2.429899 10 C 2.862755 3.943360 2.525999 2.529560 2.919275 11 H 3.146722 4.136745 2.916778 2.783949 2.740308 12 H 3.915633 5.002995 3.464567 3.491317 3.884838 13 C 2.499838 3.496723 1.500810 2.989744 3.583749 14 H 3.115554 4.052071 2.132809 3.582484 4.375294 15 H 3.304582 4.205288 2.149450 3.907836 4.307519 16 H 2.121217 2.479393 1.088364 3.496685 4.052716 6 7 8 9 10 6 H 0.000000 7 C 2.177084 0.000000 8 H 2.422326 1.106988 0.000000 9 H 2.587064 1.104727 1.770225 0.000000 10 C 3.478497 1.534711 2.172904 2.179688 0.000000 11 H 3.833749 2.172910 3.088110 2.517569 1.107143 12 H 4.325128 2.179692 2.517537 2.499273 1.104717 13 C 3.907388 2.529564 2.784184 3.491329 1.537147 14 H 4.305472 2.918573 2.739652 3.884465 2.180457 15 H 4.900252 3.478418 3.833709 4.324929 2.176767 16 H 4.204915 3.943760 4.138517 5.003101 3.491362 11 12 13 14 15 11 H 0.000000 12 H 1.770518 0.000000 13 C 2.174022 2.179566 0.000000 14 H 3.077569 2.430961 1.110431 0.000000 15 H 2.422259 2.586274 1.108029 1.771158 0.000000 16 H 3.814294 4.342504 2.194256 2.614992 2.451866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.665725 1.307537 -0.044093 2 1 0 1.234589 2.234623 -0.085703 3 6 0 -0.668452 1.306362 0.043718 4 6 0 1.490437 0.055676 -0.114094 5 1 0 1.858736 -0.068399 -1.154331 6 1 0 2.394558 0.160664 0.517711 7 6 0 0.702082 -1.193191 0.312049 8 1 0 0.617364 -1.218914 1.415491 9 1 0 1.251471 -2.106446 0.021256 10 6 0 -0.699796 -1.194197 -0.312511 11 1 0 -0.614851 -1.218231 -1.416129 12 1 0 -1.247413 -2.108840 -0.022783 13 6 0 -1.490519 0.052742 0.114951 14 1 0 -1.857024 -0.071910 1.155716 15 1 0 -2.395368 0.155561 -0.516242 16 1 0 -1.238928 2.232320 0.084893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116525 4.5412028 2.5449704 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4430064847 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000125 0.000004 0.001564 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618493541774E-02 A.U. after 9 cycles NFock= 8 Conv=0.30D-08 -V/T= 0.9997 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 0.000070643 0.000094521 -0.000065121 2 1 -0.000013140 0.000003120 0.000006446 3 6 -0.000101540 -0.000133733 0.000030591 4 6 -0.000054464 -0.000071021 0.000040138 5 1 -0.000009865 0.000026844 0.000018229 6 1 0.000061243 0.000030869 -0.000007774 7 6 0.000017836 0.000030693 0.000021668 8 1 0.000021183 -0.000003475 -0.000020865 9 1 -0.000000301 0.000009371 0.000007594 10 6 -0.000034492 -0.000029601 0.000007976 11 1 0.000023515 -0.000038580 -0.000023710 12 1 -0.000006674 0.000000214 -0.000004425 13 6 0.000019680 0.000089377 0.000058664 14 1 0.000021392 -0.000003744 -0.000003873 15 1 -0.000029173 -0.000062270 -0.000033866 16 1 0.000014157 0.000057414 -0.000031670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133733 RMS 0.000044089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090731 RMS 0.000020687 Search for a local minimum. Step number 53 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 53 DE= -7.74D-07 DEPred=-6.91D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.25D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 -1 1 1 1 0 -1 1 0 -1 0 0 -1 1 -1 1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00131 0.00380 0.00741 0.01535 0.01575 Eigenvalues --- 0.03135 0.03238 0.03729 0.04281 0.04692 Eigenvalues --- 0.04855 0.04924 0.05367 0.06904 0.08478 Eigenvalues --- 0.08695 0.08992 0.09422 0.10123 0.11025 Eigenvalues --- 0.11807 0.14940 0.15434 0.16669 0.18004 Eigenvalues --- 0.21735 0.28765 0.29867 0.31112 0.32743 Eigenvalues --- 0.35039 0.36406 0.36995 0.37116 0.37343 Eigenvalues --- 0.38385 0.39707 0.41026 0.43227 0.45800 Eigenvalues --- 0.47670 0.69917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-7.51427051D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21313 -0.16527 -0.02237 -0.01117 -0.01432 Iteration 1 RMS(Cart)= 0.00048078 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00001 0.00004 0.00006 0.00010 2.05706 R2 2.52668 -0.00009 -0.00001 -0.00024 -0.00025 2.52644 R3 2.83598 0.00005 0.00006 0.00011 0.00016 2.83614 R4 2.83612 0.00003 0.00008 0.00002 0.00011 2.83623 R5 2.05671 0.00006 0.00010 0.00012 0.00022 2.05693 R6 2.09847 0.00003 -0.00001 0.00006 0.00005 2.09852 R7 2.09379 -0.00005 -0.00017 -0.00002 -0.00019 2.09360 R8 2.90476 0.00001 -0.00002 0.00003 0.00000 2.90476 R9 2.09190 0.00003 0.00005 0.00009 0.00014 2.09204 R10 2.08763 0.00000 0.00002 0.00002 0.00003 2.08767 R11 2.90018 -0.00006 -0.00002 -0.00010 -0.00012 2.90006 R12 2.09220 -0.00005 -0.00011 -0.00005 -0.00015 2.09204 R13 2.08761 -0.00001 0.00007 -0.00001 0.00006 2.08767 R14 2.90479 0.00000 -0.00005 0.00001 -0.00005 2.90474 R15 2.09841 0.00002 -0.00001 0.00014 0.00012 2.09853 R16 2.09387 -0.00007 -0.00011 -0.00013 -0.00024 2.09363 A1 2.12321 0.00001 0.00004 0.00004 0.00009 2.12330 A2 2.00588 0.00000 -0.00009 0.00001 -0.00008 2.00581 A3 2.15398 -0.00001 0.00005 -0.00005 -0.00001 2.15396 A4 2.15366 0.00001 0.00004 0.00007 0.00011 2.15377 A5 2.12323 0.00002 -0.00004 0.00020 0.00017 2.12340 A6 2.00617 -0.00003 0.00000 -0.00027 -0.00026 2.00591 A7 1.89564 0.00000 0.00002 -0.00006 -0.00004 1.89560 A8 1.92068 0.00000 0.00002 -0.00010 -0.00008 1.92060 A9 1.96379 0.00000 -0.00020 0.00003 -0.00018 1.96361 A10 1.84847 0.00002 0.00018 0.00024 0.00042 1.84888 A11 1.91667 0.00001 0.00005 0.00011 0.00016 1.91683 A12 1.91496 -0.00002 -0.00003 -0.00020 -0.00023 1.91472 A13 1.91184 0.00000 -0.00008 0.00003 -0.00005 1.91180 A14 1.92156 0.00001 -0.00003 0.00000 -0.00002 1.92154 A15 1.93499 0.00000 0.00009 0.00005 0.00013 1.93512 A16 1.85588 0.00000 -0.00004 0.00011 0.00007 1.85594 A17 1.91318 -0.00001 -0.00006 -0.00010 -0.00015 1.91303 A18 1.92474 -0.00001 0.00011 -0.00009 0.00002 1.92476 A19 1.91303 -0.00001 0.00017 -0.00010 0.00007 1.91310 A20 1.92476 0.00000 -0.00007 -0.00001 -0.00007 1.92468 A21 1.93498 0.00000 -0.00001 0.00013 0.00012 1.93510 A22 1.85614 0.00000 -0.00018 0.00004 -0.00014 1.85600 A23 1.91164 0.00001 0.00007 0.00006 0.00012 1.91176 A24 1.92165 0.00000 0.00001 -0.00013 -0.00011 1.92154 A25 1.96344 0.00001 0.00007 0.00011 0.00017 1.96361 A26 1.89551 0.00000 0.00005 0.00005 0.00009 1.89561 A27 1.92065 -0.00001 -0.00019 0.00008 -0.00010 1.92055 A28 1.91704 -0.00001 0.00012 -0.00025 -0.00013 1.91690 A29 1.91446 0.00001 -0.00003 0.00018 0.00015 1.91461 A30 1.84918 -0.00001 -0.00002 -0.00018 -0.00020 1.84898 D1 -3.13244 0.00000 -0.00059 0.00012 -0.00047 -3.13292 D2 -0.00840 0.00000 -0.00022 0.00026 0.00004 -0.00836 D3 0.02616 0.00000 -0.00061 0.00031 -0.00030 0.02586 D4 -3.13298 0.00001 -0.00024 0.00045 0.00021 -3.13276 D5 -1.27746 0.00000 -0.00011 -0.00012 -0.00023 -1.27769 D6 0.73870 0.00002 0.00013 0.00007 0.00020 0.73890 D7 2.88003 0.00000 -0.00004 -0.00024 -0.00029 2.87974 D8 1.84817 0.00000 -0.00009 -0.00031 -0.00040 1.84777 D9 -2.41886 0.00002 0.00014 -0.00011 0.00004 -2.41883 D10 -0.27754 0.00000 -0.00003 -0.00042 -0.00045 -0.27799 D11 -0.27935 0.00001 0.00087 0.00018 0.00106 -0.27830 D12 1.84649 0.00000 0.00110 -0.00003 0.00106 1.84755 D13 -2.41978 0.00000 0.00100 -0.00018 0.00082 -2.41896 D14 2.87871 0.00001 0.00052 0.00005 0.00057 2.87929 D15 -1.27863 0.00000 0.00075 -0.00017 0.00058 -1.27805 D16 0.73829 -0.00001 0.00065 -0.00032 0.00034 0.73863 D17 -1.34223 0.00001 0.00045 0.00014 0.00059 -1.34163 D18 2.90605 0.00000 0.00056 -0.00001 0.00055 2.90660 D19 0.77138 0.00001 0.00039 0.00007 0.00046 0.77184 D20 2.82724 0.00001 0.00054 0.00011 0.00065 2.82790 D21 0.79233 0.00000 0.00064 -0.00003 0.00061 0.79294 D22 -1.34233 0.00001 0.00047 0.00005 0.00052 -1.34181 D23 0.80231 0.00000 0.00031 -0.00012 0.00019 0.80250 D24 -1.23260 -0.00001 0.00042 -0.00027 0.00015 -1.23245 D25 2.91592 -0.00001 0.00025 -0.00019 0.00006 2.91598 D26 1.07649 0.00001 0.00005 0.00049 0.00055 1.07703 D27 3.11428 0.00000 -0.00011 0.00048 0.00037 3.11466 D28 -1.03597 0.00001 -0.00014 0.00040 0.00027 -1.03571 D29 -3.09387 0.00001 -0.00003 0.00050 0.00047 -3.09340 D30 -1.05608 0.00000 -0.00019 0.00048 0.00030 -1.05578 D31 1.07685 0.00001 -0.00022 0.00041 0.00019 1.07704 D32 -1.05632 0.00001 -0.00005 0.00052 0.00048 -1.05585 D33 0.98147 0.00000 -0.00020 0.00050 0.00030 0.98178 D34 3.11440 0.00000 -0.00023 0.00043 0.00020 3.11460 D35 0.77319 -0.00001 -0.00054 -0.00049 -0.00103 0.77216 D36 -1.34038 -0.00001 -0.00073 -0.00044 -0.00117 -1.34156 D37 2.91709 0.00000 -0.00076 -0.00018 -0.00094 2.91615 D38 -1.34009 0.00000 -0.00079 -0.00049 -0.00128 -1.34137 D39 2.82952 0.00000 -0.00098 -0.00044 -0.00142 2.82810 D40 0.80381 0.00000 -0.00101 -0.00018 -0.00119 0.80262 D41 2.90793 0.00000 -0.00062 -0.00049 -0.00112 2.90681 D42 0.79435 -0.00001 -0.00081 -0.00045 -0.00126 0.79310 D43 -1.23136 0.00000 -0.00084 -0.00019 -0.00103 -1.23239 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.162206D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3371 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5007 -DE/DX = 0.0001 ! ! R4 R(3,13) 1.5008 -DE/DX = 0.0 ! ! R5 R(3,16) 1.0884 -DE/DX = 0.0001 ! ! R6 R(4,5) 1.1105 -DE/DX = 0.0 ! ! R7 R(4,6) 1.108 -DE/DX = -0.0001 ! ! R8 R(4,7) 1.5371 -DE/DX = 0.0 ! ! R9 R(7,8) 1.107 -DE/DX = 0.0 ! ! R10 R(7,9) 1.1047 -DE/DX = 0.0 ! ! R11 R(7,10) 1.5347 -DE/DX = -0.0001 ! ! R12 R(10,11) 1.1071 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1047 -DE/DX = 0.0 ! ! R14 R(10,13) 1.5371 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1104 -DE/DX = 0.0 ! ! R16 R(13,15) 1.108 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.6511 -DE/DX = 0.0 ! ! A2 A(2,1,4) 114.9286 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4138 -DE/DX = 0.0 ! ! A4 A(1,3,13) 123.3957 -DE/DX = 0.0 ! ! A5 A(1,3,16) 121.6523 -DE/DX = 0.0 ! ! A6 A(13,3,16) 114.9451 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6121 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.0467 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.5169 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9093 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.8173 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.719 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5406 -DE/DX = 0.0 ! ! A14 A(4,7,9) 110.0974 -DE/DX = 0.0 ! ! A15 A(4,7,10) 110.8667 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.3338 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.617 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.2795 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.6085 -DE/DX = 0.0 ! ! A20 A(7,10,12) 110.2804 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.8661 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.3491 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.5287 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.1026 -DE/DX = 0.0 ! ! A25 A(3,13,10) 112.4966 -DE/DX = 0.0 ! ! A26 A(3,13,14) 108.6049 -DE/DX = 0.0 ! ! A27 A(3,13,15) 110.0451 -DE/DX = 0.0 ! ! A28 A(10,13,14) 109.8381 -DE/DX = 0.0 ! ! A29 A(10,13,15) 109.6907 -DE/DX = 0.0 ! ! A30 A(14,13,15) 105.9499 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) -179.4758 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) -0.4811 -DE/DX = 0.0 ! ! D3 D(4,1,3,13) 1.499 -DE/DX = 0.0 ! ! D4 D(4,1,3,16) -179.5064 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -73.1929 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 42.3244 -DE/DX = 0.0 ! ! D7 D(2,1,4,7) 165.0133 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 105.8921 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) -138.5906 -DE/DX = 0.0 ! ! D10 D(3,1,4,7) -15.9017 -DE/DX = 0.0 ! ! D11 D(1,3,13,10) -16.0058 -DE/DX = 0.0 ! ! D12 D(1,3,13,14) 105.796 -DE/DX = 0.0 ! ! D13 D(1,3,13,15) -138.643 -DE/DX = 0.0 ! ! D14 D(16,3,13,10) 164.9381 -DE/DX = 0.0 ! ! D15 D(16,3,13,14) -73.2601 -DE/DX = 0.0 ! ! D16 D(16,3,13,15) 42.3009 -DE/DX = 0.0 ! ! D17 D(1,4,7,8) -76.9039 -DE/DX = 0.0 ! ! D18 D(1,4,7,9) 166.5042 -DE/DX = 0.0 ! ! D19 D(1,4,7,10) 44.1971 -DE/DX = 0.0 ! ! D20 D(5,4,7,8) 161.9891 -DE/DX = 0.0 ! ! D21 D(5,4,7,9) 45.3972 -DE/DX = 0.0 ! ! D22 D(5,4,7,10) -76.9099 -DE/DX = 0.0 ! ! D23 D(6,4,7,8) 45.9691 -DE/DX = 0.0 ! ! D24 D(6,4,7,9) -70.6228 -DE/DX = 0.0 ! ! D25 D(6,4,7,10) 167.07 -DE/DX = 0.0 ! ! D26 D(4,7,10,11) 61.6782 -DE/DX = 0.0 ! ! D27 D(4,7,10,12) 178.4353 -DE/DX = 0.0 ! ! D28 D(4,7,10,13) -59.3569 -DE/DX = 0.0 ! ! D29 D(8,7,10,11) -177.266 -DE/DX = 0.0 ! ! D30 D(8,7,10,12) -60.5088 -DE/DX = 0.0 ! ! D31 D(8,7,10,13) 61.699 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -60.5229 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 56.2343 -DE/DX = 0.0 ! ! D34 D(9,7,10,13) 178.442 -DE/DX = 0.0 ! ! D35 D(7,10,13,3) 44.3005 -DE/DX = 0.0 ! ! D36 D(7,10,13,14) -76.7983 -DE/DX = 0.0 ! ! D37 D(7,10,13,15) 167.137 -DE/DX = 0.0 ! ! D38 D(11,10,13,3) -76.7816 -DE/DX = 0.0 ! ! D39 D(11,10,13,14) 162.1196 -DE/DX = 0.0 ! ! D40 D(11,10,13,15) 46.0548 -DE/DX = 0.0 ! ! D41 D(12,10,13,3) 166.6119 -DE/DX = 0.0 ! ! D42 D(12,10,13,14) 45.5131 -DE/DX = 0.0 ! ! D43 D(12,10,13,15) -70.5516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002673 -2.786534 0.969018 2 1 0 -0.982688 -2.598388 0.546538 3 6 0 1.055158 -2.020798 0.662971 4 6 0 0.071754 -3.943489 1.922375 5 1 0 -0.419619 -3.648735 2.873587 6 1 0 -0.516117 -4.795980 1.528293 7 6 0 1.515458 -4.392873 2.199041 8 1 0 1.891815 -4.979668 1.339129 9 1 0 1.541775 -5.069278 3.072085 10 6 0 2.428797 -3.182530 2.436151 11 1 0 2.080973 -2.623283 3.326110 12 1 0 3.457196 -3.517193 2.661529 13 6 0 2.432319 -2.251360 1.213150 14 1 0 3.066195 -2.685024 0.411156 15 1 0 2.900822 -1.283880 1.481879 16 1 0 0.970745 -1.183221 -0.026867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088497 0.000000 3 C 1.337064 2.121316 0.000000 4 C 1.500735 2.194100 2.499984 0.000000 5 H 2.132863 2.614466 3.116403 1.110465 0.000000 6 H 2.149373 2.451722 3.304440 1.107986 1.770677 7 C 2.526223 3.491658 2.863237 1.537131 2.180201 8 H 2.918163 3.815948 3.148349 2.174043 3.077121 9 H 3.464483 4.342418 3.915847 2.179494 2.429899 10 C 2.862755 3.943360 2.525999 2.529560 2.919275 11 H 3.146722 4.136745 2.916778 2.783949 2.740308 12 H 3.915633 5.002995 3.464567 3.491317 3.884838 13 C 2.499838 3.496723 1.500810 2.989744 3.583749 14 H 3.115554 4.052071 2.132809 3.582484 4.375294 15 H 3.304582 4.205288 2.149450 3.907836 4.307519 16 H 2.121217 2.479393 1.088364 3.496685 4.052716 6 7 8 9 10 6 H 0.000000 7 C 2.177084 0.000000 8 H 2.422326 1.106988 0.000000 9 H 2.587064 1.104727 1.770225 0.000000 10 C 3.478497 1.534711 2.172904 2.179688 0.000000 11 H 3.833749 2.172910 3.088110 2.517569 1.107143 12 H 4.325128 2.179692 2.517537 2.499273 1.104717 13 C 3.907388 2.529564 2.784184 3.491329 1.537147 14 H 4.305472 2.918573 2.739652 3.884465 2.180457 15 H 4.900252 3.478418 3.833709 4.324929 2.176767 16 H 4.204915 3.943760 4.138517 5.003101 3.491362 11 12 13 14 15 11 H 0.000000 12 H 1.770518 0.000000 13 C 2.174022 2.179566 0.000000 14 H 3.077569 2.430961 1.110431 0.000000 15 H 2.422259 2.586274 1.108029 1.771158 0.000000 16 H 3.814294 4.342504 2.194256 2.614992 2.451866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.665725 1.307537 -0.044093 2 1 0 1.234589 2.234623 -0.085703 3 6 0 -0.668452 1.306362 0.043718 4 6 0 1.490437 0.055676 -0.114094 5 1 0 1.858736 -0.068399 -1.154331 6 1 0 2.394558 0.160664 0.517711 7 6 0 0.702082 -1.193191 0.312049 8 1 0 0.617364 -1.218914 1.415491 9 1 0 1.251471 -2.106446 0.021256 10 6 0 -0.699796 -1.194197 -0.312511 11 1 0 -0.614851 -1.218231 -1.416129 12 1 0 -1.247413 -2.108840 -0.022783 13 6 0 -1.490519 0.052742 0.114951 14 1 0 -1.857024 -0.071910 1.155716 15 1 0 -2.395368 0.155561 -0.516242 16 1 0 -1.238928 2.232320 0.084893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116525 4.5412028 2.5449704 ********************************************************************** 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) Virtual (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 -- -1.07420 -0.94992 -0.94369 -0.78952 -0.76557 Alpha occ. eigenvalues -- -0.64372 -0.61396 -0.55259 -0.52876 -0.50811 Alpha occ. eigenvalues -- -0.48657 -0.47824 -0.47270 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40131 -0.34558 Alpha virt. eigenvalues -- 0.05572 0.15172 0.15375 0.16945 0.17367 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23396 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24681 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94992 -0.94369 -0.78952 -0.76557 1 1 C 1S 0.33881 0.20419 0.45407 -0.18021 0.25646 2 1PX -0.06319 0.16405 -0.13791 0.22788 0.18856 3 1PY -0.09568 -0.08119 0.05760 -0.17447 0.01248 4 1PZ 0.00421 -0.00984 0.00666 -0.01877 -0.04219 5 2 H 1S 0.10640 0.10299 0.19830 -0.09716 0.18341 6 3 C 1S 0.33878 -0.20601 0.45325 -0.18047 -0.25635 7 1PX 0.06339 0.16325 0.13847 -0.22735 0.18877 8 1PY -0.09557 0.08129 0.05817 -0.17495 -0.01204 9 1PZ -0.00414 -0.00988 -0.00668 0.01894 -0.04227 10 4 C 1S 0.35179 0.47040 0.01522 0.37323 0.06211 11 1PX -0.09828 0.01252 -0.01808 0.14536 0.01386 12 1PY -0.01028 0.00178 0.18629 0.02937 0.26153 13 1PZ 0.01699 0.01381 -0.01429 -0.02724 -0.08792 14 5 H 1S 0.13935 0.20677 -0.00114 0.20599 0.06204 15 6 H 1S 0.12825 0.22263 0.00449 0.22802 0.01964 16 7 C 1S 0.37248 0.22708 -0.36308 -0.20740 -0.36608 17 1PX -0.04605 0.15013 0.06412 0.15528 -0.16495 18 1PY 0.07606 0.07422 0.06428 0.15997 0.05092 19 1PZ -0.04220 -0.00840 0.02666 -0.00495 -0.11802 20 8 H 1S 0.15403 0.08973 -0.15292 -0.10295 -0.22759 21 9 H 1S 0.13756 0.11183 -0.18032 -0.12521 -0.22119 22 10 C 1S 0.37247 -0.22577 -0.36384 -0.20688 0.36643 23 1PX 0.04593 0.15047 -0.06369 -0.15584 -0.16457 24 1PY 0.07612 -0.07418 0.06390 0.15962 -0.05133 25 1PZ 0.04225 -0.00837 -0.02671 0.00502 -0.11800 26 11 H 1S 0.15403 -0.08917 -0.15313 -0.10264 0.22767 27 12 H 1S 0.13754 -0.11116 -0.18071 -0.12490 0.22140 28 13 C 1S 0.35175 -0.47038 0.01337 0.37331 -0.06258 29 1PX 0.09831 0.01237 0.01777 -0.14532 0.01458 30 1PY -0.01007 -0.00247 0.18625 0.02875 -0.26148 31 1PZ -0.01712 0.01387 0.01434 0.02729 -0.08804 32 14 H 1S 0.13934 -0.20665 -0.00193 0.20596 -0.06239 33 15 H 1S 0.12822 -0.22260 0.00357 0.22801 -0.01988 34 16 H 1S 0.10640 -0.10375 0.19791 -0.09739 -0.18338 6 7 8 9 10 O O O O O Eigenvalues -- -0.64372 -0.61396 -0.55259 -0.52876 -0.50811 1 1 C 1S 0.25462 0.01576 -0.14193 0.00053 0.00380 2 1PX 0.17395 0.18347 -0.06959 0.06634 0.46481 3 1PY 0.10008 0.36197 -0.11033 -0.01713 -0.04156 4 1PZ 0.06528 -0.01107 0.15690 -0.08674 -0.01305 5 2 H 1S 0.23652 0.27346 -0.17105 0.01739 0.16172 6 3 C 1S -0.25459 0.01567 0.14187 0.00080 0.00378 7 1PX 0.17439 -0.18406 -0.06957 -0.06640 -0.46472 8 1PY -0.09993 0.36157 0.11030 -0.01698 -0.04222 9 1PZ 0.06535 0.01093 0.15665 0.08730 0.01329 10 4 C 1S -0.16408 0.00403 0.11725 0.00861 -0.02498 11 1PX -0.11812 0.31394 0.20605 -0.04338 -0.11151 12 1PY 0.16416 0.00018 0.06517 0.05994 0.30162 13 1PZ 0.19066 -0.01221 0.25361 -0.44332 0.10556 14 5 H 1S -0.22963 0.08181 -0.06711 0.28324 -0.13594 15 6 H 1S -0.05882 0.16968 0.28175 -0.20060 -0.01276 16 7 C 1S 0.13319 0.01387 -0.12665 -0.00868 0.04570 17 1PX -0.06088 0.12906 -0.14926 -0.20568 -0.30956 18 1PY -0.05480 -0.26599 0.16444 -0.14197 0.02788 19 1PZ 0.29133 0.03638 0.23918 -0.26248 0.05520 20 8 H 1S 0.25357 0.03064 0.11189 -0.17208 0.07825 21 9 H 1S 0.02316 0.19008 -0.25656 0.05740 -0.11936 22 10 C 1S -0.13323 0.01391 0.12674 -0.00840 0.04556 23 1PX -0.06075 -0.12881 -0.14883 0.20600 0.30959 24 1PY 0.05448 -0.26618 -0.16464 -0.14218 0.02855 25 1PZ 0.29148 -0.03616 0.23867 0.26206 -0.05533 26 11 H 1S -0.25362 0.03025 -0.11168 -0.17176 0.07832 27 12 H 1S -0.02332 0.19026 0.25630 0.05765 -0.11949 28 13 C 1S 0.16411 0.00420 -0.11728 0.00849 -0.02502 29 1PX -0.11739 -0.31389 0.20637 0.04391 0.11040 30 1PY -0.16438 -0.00073 -0.06481 0.06008 0.30179 31 1PZ 0.19100 0.01239 0.25269 0.44406 -0.10555 32 14 H 1S 0.22970 0.08174 0.06672 0.28368 -0.13572 33 15 H 1S 0.05863 0.16976 -0.28144 -0.20116 -0.01265 34 16 H 1S -0.23672 0.27336 0.17096 0.01773 0.16184 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47824 -0.47270 -0.41843 -0.41193 1 1 C 1S -0.07107 0.03467 -0.04218 0.00499 0.02500 2 1PX 0.04330 0.03512 -0.00547 0.11758 0.23206 3 1PY 0.33632 0.07427 0.28172 -0.00724 -0.03036 4 1PZ -0.00888 0.26870 -0.01347 -0.06586 0.00293 5 2 H 1S 0.19549 0.07671 0.16587 0.05333 0.10176 6 3 C 1S -0.07110 -0.03494 0.04206 0.00497 0.02504 7 1PX -0.04396 0.03553 -0.00510 -0.11756 -0.23197 8 1PY 0.33670 -0.07299 -0.28137 -0.00757 -0.03099 9 1PZ 0.00788 0.26864 -0.01327 0.06565 -0.00238 10 4 C 1S 0.01586 -0.01632 -0.09656 -0.01742 0.03025 11 1PX -0.04395 -0.01568 0.45967 -0.16533 -0.29154 12 1PY -0.32305 -0.09647 0.00673 -0.00897 -0.07716 13 1PZ -0.03204 0.35538 -0.04774 -0.24110 0.11405 14 5 H 1S 0.04765 -0.25460 0.09861 0.14055 -0.15085 15 6 H 1S -0.05406 0.12891 0.21937 -0.23860 -0.13804 16 7 C 1S 0.06607 -0.01038 -0.04023 -0.03234 0.00490 17 1PX -0.09622 0.15591 -0.00815 0.27534 0.36314 18 1PY 0.39111 0.03253 -0.28837 0.04236 0.00665 19 1PZ -0.08536 -0.31713 0.03410 0.39072 -0.24370 20 8 H 1S -0.02898 -0.24689 0.01030 0.29132 -0.22987 21 9 H 1S -0.23278 0.09800 0.15549 -0.01711 0.20815 22 10 C 1S 0.06601 0.01057 0.04033 -0.03223 0.00494 23 1PX 0.09520 0.15591 -0.00817 -0.27546 -0.36314 24 1PY 0.39090 -0.03113 0.28882 0.04163 0.00600 25 1PZ 0.08633 -0.31756 0.03412 -0.39059 0.24368 26 11 H 1S -0.02934 0.24725 -0.00995 0.29128 -0.22986 27 12 H 1S -0.23243 -0.09842 -0.15604 -0.01655 0.20792 28 13 C 1S 0.01574 0.01634 0.09643 -0.01749 0.03030 29 1PX 0.04412 -0.01594 0.45964 0.16546 0.29204 30 1PY -0.32314 0.09567 -0.00587 -0.00819 -0.07664 31 1PZ 0.03137 0.35495 -0.04791 0.24102 -0.11409 32 14 H 1S 0.04730 0.25451 -0.09831 0.14067 -0.15069 33 15 H 1S -0.05349 -0.12854 -0.21955 -0.23856 -0.13840 34 16 H 1S 0.19577 -0.07628 -0.16562 0.05320 0.10165 16 17 18 19 20 O O V V V Eigenvalues -- -0.40131 -0.34558 0.05572 0.15172 0.15375 1 1 C 1S -0.00560 0.00023 0.00087 -0.09779 0.01300 2 1PX -0.02697 0.03977 0.04907 -0.10157 0.11246 3 1PY 0.33256 0.00768 0.00006 0.27035 -0.02536 4 1PZ -0.03184 0.62639 0.68991 0.03730 0.00049 5 2 H 1S 0.24166 0.00375 0.00206 -0.15874 -0.07895 6 3 C 1S 0.00566 -0.00029 0.00098 -0.09783 -0.01320 7 1PX -0.02644 0.03999 -0.04917 0.10094 0.11265 8 1PY -0.33270 -0.00715 -0.00055 0.27052 0.02632 9 1PZ -0.03158 0.62645 -0.68989 -0.03756 0.00040 10 4 C 1S -0.00209 -0.00040 0.00799 -0.01858 -0.11420 11 1PX 0.00754 -0.01546 -0.00959 0.01613 0.23285 12 1PY -0.38127 -0.00591 -0.01536 0.47126 0.17791 13 1PZ -0.03445 -0.21411 -0.01014 -0.06429 -0.06441 14 5 H 1S 0.06515 0.18927 0.11220 0.00748 -0.03372 15 6 H 1S -0.04338 -0.13324 -0.08206 -0.01050 -0.13890 16 7 C 1S 0.01661 -0.00367 -0.02055 0.11134 -0.05644 17 1PX 0.00447 -0.04038 -0.01797 0.12994 0.54890 18 1PY 0.33759 -0.03793 -0.03033 0.30810 0.19372 19 1PZ 0.04185 0.04011 0.01116 -0.08408 0.09601 20 8 H 1S 0.03859 0.04051 0.00444 0.00867 -0.00161 21 9 H 1S -0.24252 0.00103 -0.00177 0.14622 -0.07966 22 10 C 1S -0.01654 0.00374 -0.02062 0.11105 0.05688 23 1PX 0.00549 -0.04037 0.01811 -0.13248 0.54878 24 1PY -0.33768 0.03803 -0.03040 0.30834 -0.19162 25 1PZ 0.04202 0.03999 -0.01123 0.08401 0.09615 26 11 H 1S -0.03906 -0.04034 0.00443 0.00856 0.00166 27 12 H 1S 0.24257 -0.00124 -0.00174 0.14599 0.08015 28 13 C 1S 0.00210 0.00034 0.00799 -0.01886 0.11400 29 1PX 0.00664 -0.01565 0.00960 -0.01774 0.23294 30 1PY 0.38143 0.00580 -0.01544 0.47197 -0.17586 31 1PZ -0.03477 -0.21391 0.01014 0.06435 -0.06427 32 14 H 1S -0.06537 -0.18916 0.11216 0.00751 0.03350 33 15 H 1S 0.04354 0.13308 -0.08191 -0.01103 0.13898 34 16 H 1S -0.24163 -0.00380 0.00198 -0.15881 0.07839 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17367 0.18256 0.20904 0.21339 1 1 C 1S 0.17015 -0.16452 -0.10584 0.05513 -0.03700 2 1PX 0.17953 -0.12868 -0.29112 -0.17659 -0.01709 3 1PY -0.22436 0.28717 0.15692 -0.03102 0.01932 4 1PZ -0.02106 -0.02406 0.00916 0.03904 0.08691 5 2 H 1S -0.05033 -0.05817 0.13507 0.07772 0.02270 6 3 C 1S -0.17029 -0.16455 0.10546 -0.05530 -0.03600 7 1PX 0.17919 0.12864 -0.29049 -0.17655 0.01887 8 1PY 0.22488 0.28751 -0.15675 0.03115 0.01889 9 1PZ -0.02134 0.02383 0.00944 0.03829 -0.08717 10 4 C 1S 0.01174 0.25455 0.14233 0.01910 0.01362 11 1PX 0.04358 -0.40674 -0.26258 -0.17479 -0.15916 12 1PY -0.43461 0.04367 0.12559 -0.05036 -0.01469 13 1PZ 0.08212 0.14239 0.14939 -0.26945 -0.38526 14 5 H 1S 0.00885 0.10248 0.16329 -0.23003 -0.33362 15 6 H 1S -0.07367 0.06475 -0.00757 0.29185 0.34319 16 7 C 1S -0.20462 -0.12833 -0.19088 -0.10847 -0.02807 17 1PX 0.07853 -0.12094 0.18652 0.21488 0.07676 18 1PY -0.25416 -0.23905 -0.08541 -0.21032 -0.07176 19 1PZ 0.23668 0.11023 0.29483 -0.10301 -0.15051 20 8 H 1S -0.11220 -0.03969 -0.18294 0.22355 0.18556 21 9 H 1S -0.03362 -0.01095 0.09429 -0.23214 -0.12101 22 10 C 1S 0.20449 -0.12879 0.19056 0.10855 -0.02911 23 1PX 0.07821 0.12124 0.18653 0.21365 -0.07854 24 1PY 0.25378 -0.23916 0.08521 0.20987 -0.07375 25 1PZ 0.23689 -0.11128 0.29485 -0.10144 0.15201 26 11 H 1S 0.11212 -0.04026 0.18306 -0.22210 0.18822 27 12 H 1S 0.03363 -0.01077 -0.09409 0.23047 -0.12304 28 13 C 1S -0.01149 0.25480 -0.14177 -0.01867 0.01341 29 1PX 0.04299 0.40717 -0.26144 -0.17407 0.16076 30 1PY 0.43471 0.04432 -0.12575 0.04990 -0.01456 31 1PZ 0.08178 -0.14313 0.14927 -0.26632 0.38659 32 14 H 1S -0.00868 0.10270 -0.16294 0.22726 -0.33468 33 15 H 1S 0.07359 0.06495 0.00745 -0.28947 0.34514 34 16 H 1S 0.05036 -0.05789 -0.13526 -0.07790 0.02321 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22836 0.23396 0.23761 1 1 C 1S -0.14870 -0.04810 0.43912 -0.23759 -0.07889 2 1PX -0.10259 -0.01368 -0.26861 -0.19688 0.32103 3 1PY -0.16027 0.02591 0.01087 -0.16253 0.32197 4 1PZ 0.02427 -0.02535 0.01019 -0.01085 -0.01684 5 2 H 1S 0.28710 0.02430 -0.20974 0.36799 -0.32402 6 3 C 1S -0.14846 0.04802 -0.43888 -0.23804 0.07753 7 1PX 0.10240 -0.01358 -0.26888 0.19552 0.32274 8 1PY -0.15951 -0.02592 -0.01121 -0.15983 -0.32230 9 1PZ -0.02414 -0.02539 0.01003 0.01102 -0.01657 10 4 C 1S -0.12644 0.04680 -0.28343 -0.06908 -0.03547 11 1PX -0.11401 0.02549 -0.01705 -0.02578 -0.19956 12 1PY -0.02116 0.04441 -0.01991 0.15804 0.03661 13 1PZ -0.07979 0.31814 0.08149 0.14691 -0.01446 14 5 H 1S 0.03908 0.24951 0.25821 0.18213 0.06489 15 6 H 1S 0.21405 -0.23379 0.16062 -0.03290 0.16148 16 7 C 1S -0.12860 -0.01859 0.05139 0.03206 0.14550 17 1PX -0.14977 0.07424 0.01624 0.13670 0.04030 18 1PY 0.21190 -0.23796 0.08447 -0.07500 -0.14671 19 1PZ 0.18911 -0.25327 -0.02741 -0.23800 0.06296 20 8 H 1S -0.12460 0.26911 -0.00985 0.19527 -0.14762 21 9 H 1S 0.37441 -0.27210 0.00174 -0.19381 -0.19219 22 10 C 1S -0.12835 0.01892 -0.05166 0.03177 -0.14634 23 1PX 0.14976 0.07317 0.01651 -0.13668 0.04001 24 1PY 0.21295 0.23799 -0.08429 -0.07649 0.14679 25 1PZ -0.18938 -0.25219 -0.02749 0.23797 0.06429 26 11 H 1S -0.12540 -0.26848 0.01003 0.19551 0.14909 27 12 H 1S 0.37500 0.27105 -0.00147 -0.19432 0.19246 28 13 C 1S -0.12658 -0.04682 0.28314 -0.06828 0.03572 29 1PX 0.11408 0.02601 -0.01652 0.02619 -0.19967 30 1PY -0.02088 -0.04408 0.01962 0.15816 -0.03654 31 1PZ 0.07968 0.31866 0.08206 -0.14718 -0.01525 32 14 H 1S 0.03915 -0.24997 -0.25849 0.18209 -0.06426 33 15 H 1S 0.21413 0.23417 -0.15978 -0.03290 -0.16233 34 16 H 1S 0.28626 -0.02425 0.20938 0.36596 0.32614 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24681 1 1 C 1S -0.14768 0.06122 0.05065 0.23605 2 1PX -0.14487 0.09696 0.04283 -0.23012 3 1PY -0.03000 0.23148 0.03744 0.20135 4 1PZ 0.02346 -0.01040 -0.02338 0.01834 5 2 H 1S 0.18971 -0.24381 -0.07475 -0.18819 6 3 C 1S -0.14766 -0.06238 0.04953 -0.23676 7 1PX 0.14456 0.09835 -0.04343 -0.22913 8 1PY -0.02870 -0.23212 0.03607 -0.20216 9 1PZ -0.02348 -0.01051 0.02341 0.01842 10 4 C 1S 0.37836 0.10679 0.07061 0.30960 11 1PX 0.18806 -0.06659 0.03345 0.17626 12 1PY 0.04364 -0.05262 -0.08513 0.02593 13 1PZ -0.09206 0.01150 0.09171 -0.05284 14 5 H 1S -0.34366 -0.04422 -0.00571 -0.25761 15 6 H 1S -0.30936 -0.02955 -0.10600 -0.25741 16 7 C 1S -0.00672 -0.38327 -0.36293 0.11636 17 1PX -0.05969 -0.00678 -0.12263 -0.05344 18 1PY -0.01793 0.10845 0.09266 -0.10937 19 1PZ 0.08601 -0.07609 -0.25087 0.03937 20 8 H 1S -0.05672 0.31076 0.41774 -0.10872 21 9 H 1S 0.04535 0.29618 0.25586 -0.10322 22 10 C 1S -0.00683 0.38571 -0.36032 -0.11542 23 1PX 0.05972 -0.00763 0.12219 -0.05395 24 1PY -0.01811 -0.10912 0.09195 0.10897 25 1PZ -0.08618 -0.07740 0.25016 0.03885 26 11 H 1S -0.05678 -0.31310 0.41531 0.10763 27 12 H 1S 0.04520 -0.29826 0.25395 0.10260 28 13 C 1S 0.37924 -0.10710 0.06894 -0.30926 29 1PX -0.18791 -0.06655 -0.03282 0.17598 30 1PY 0.04324 0.05342 -0.08479 -0.02509 31 1PZ 0.09249 0.01217 -0.09184 -0.05280 32 14 H 1S -0.34443 0.04417 -0.00441 0.25734 33 15 H 1S -0.30966 0.03009 -0.10476 0.25711 34 16 H 1S 0.18886 0.24561 -0.07340 0.18922 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.04109 0.99949 3 1PY 0.04523 0.03498 1.02904 4 1PZ -0.00067 -0.00123 -0.00289 1.01835 5 2 H 1S 0.56866 0.41716 0.68345 -0.03025 0.86799 6 3 C 1S 0.32658 -0.50990 -0.02100 0.03216 -0.01953 7 1PX 0.50997 -0.59504 -0.00908 0.10634 -0.01720 8 1PY -0.02008 0.00782 0.13174 -0.00102 0.00670 9 1PZ -0.03226 0.10625 0.00183 0.96762 0.00172 10 4 C 1S 0.23087 0.21652 -0.37380 -0.01525 -0.02031 11 1PX -0.28276 -0.15676 0.38522 0.02497 0.01856 12 1PY 0.39294 0.34633 -0.46580 -0.02588 -0.02246 13 1PZ 0.03076 0.03039 -0.04536 0.14625 -0.00529 14 5 H 1S -0.00015 -0.00175 0.00213 -0.04107 0.00897 15 6 H 1S -0.00585 0.00457 0.00490 0.02945 -0.00879 16 7 C 1S -0.00004 0.00430 0.00579 0.00312 0.03289 17 1PX 0.00663 0.01039 0.01064 -0.00758 0.03017 18 1PY -0.00627 -0.01222 0.01735 0.00772 0.05198 19 1PZ -0.00627 -0.00396 -0.00014 -0.00845 -0.01595 20 8 H 1S -0.00161 -0.00379 0.00189 -0.00795 0.00235 21 9 H 1S 0.03627 0.02950 -0.04837 0.00420 -0.01102 22 10 C 1S -0.02271 0.00738 0.01466 0.01534 0.00916 23 1PX -0.00670 -0.02205 0.01601 -0.01375 0.00195 24 1PY -0.01595 0.01600 0.00096 0.01880 0.00383 25 1PZ -0.01131 0.00228 0.01016 0.00685 0.00498 26 11 H 1S 0.00057 -0.00332 -0.00147 -0.00953 -0.00045 27 12 H 1S 0.00968 -0.00076 -0.00546 -0.00494 0.00893 28 13 C 1S 0.00064 0.00821 0.00951 -0.00395 0.04599 29 1PX -0.00968 0.02023 -0.00432 -0.01091 0.05100 30 1PY -0.00127 0.02485 0.01304 0.00426 0.06773 31 1PZ -0.00112 -0.00461 -0.00018 -0.07085 -0.00580 32 14 H 1S 0.01566 -0.02777 0.00019 -0.10745 -0.00383 33 15 H 1S 0.02911 -0.03375 0.00072 0.08177 -0.00802 34 16 H 1S -0.01953 0.01718 0.00675 -0.00169 -0.01712 6 7 8 9 10 6 3 C 1S 1.10973 7 1PX -0.04121 0.99964 8 1PY 0.04514 -0.03502 1.02892 9 1PZ 0.00061 -0.00117 0.00288 1.01838 10 4 C 1S 0.00064 -0.00824 0.00950 0.00393 1.08174 11 1PX 0.00969 0.02028 0.00430 -0.01091 0.04519 12 1PY -0.00126 -0.02485 0.01300 -0.00430 -0.00924 13 1PZ 0.00112 -0.00460 0.00011 -0.07088 -0.01061 14 5 H 1S 0.01569 0.02784 0.00032 0.10746 0.50227 15 6 H 1S 0.02909 0.03370 0.00072 -0.08189 0.50835 16 7 C 1S -0.02268 -0.00743 0.01462 -0.01529 0.20020 17 1PX 0.00671 -0.02195 -0.01604 -0.01365 0.20998 18 1PY -0.01596 -0.01604 0.00092 -0.01873 0.36617 19 1PZ 0.01128 0.00229 -0.01014 0.00683 -0.12915 20 8 H 1S 0.00057 0.00332 -0.00144 0.00952 0.00031 21 9 H 1S 0.00967 0.00076 -0.00545 0.00489 -0.01011 22 10 C 1S -0.00006 -0.00430 0.00577 -0.00311 -0.00374 23 1PX -0.00661 0.01039 -0.01065 -0.00756 -0.00562 24 1PY -0.00628 0.01222 0.01731 -0.00780 -0.00609 25 1PZ 0.00629 -0.00397 0.00013 -0.00846 0.01209 26 11 H 1S -0.00166 0.00384 0.00198 0.00792 -0.00904 27 12 H 1S 0.03629 -0.02941 -0.04846 -0.00413 0.03533 28 13 C 1S 0.23081 -0.21575 -0.37415 0.01557 -0.01991 29 1PX 0.28186 -0.15523 -0.38445 0.02525 -0.02065 30 1PY 0.39354 -0.34576 -0.46734 0.02647 -0.00825 31 1PZ -0.03117 0.03065 0.04603 0.14612 0.00415 32 14 H 1S -0.00014 0.00176 0.00216 0.04108 0.00073 33 15 H 1S -0.00585 -0.00458 0.00487 -0.02941 0.00648 34 16 H 1S 0.56873 -0.41842 0.68264 0.02985 0.04599 11 12 13 14 15 11 1PX 1.05368 12 1PY 0.00685 0.98997 13 1PZ 0.02100 0.02000 1.13084 14 5 H 1S 0.25420 -0.10166 -0.79623 0.86095 15 6 H 1S 0.66906 0.08248 0.50377 0.02191 0.86745 16 7 C 1S -0.24351 -0.34606 0.11790 0.00229 -0.00943 17 1PX -0.13354 -0.33451 0.12103 -0.00766 0.00296 18 1PY -0.35982 -0.45979 0.18557 -0.00110 -0.00848 19 1PZ 0.12654 0.19243 0.00725 0.00844 0.00447 20 8 H 1S 0.00098 0.00635 -0.00801 0.06110 -0.01284 21 9 H 1S 0.01047 0.00313 -0.00169 -0.01439 0.00502 22 10 C 1S 0.00567 0.00299 0.00951 -0.00162 0.03356 23 1PX 0.01577 0.01826 0.00457 -0.00451 0.05800 24 1PY -0.00742 0.01372 -0.01158 0.00536 -0.00129 25 1PZ 0.00723 -0.00460 0.00090 0.00144 0.01730 26 11 H 1S 0.00386 0.01299 -0.00691 0.01040 0.00580 27 12 H 1S -0.03322 -0.05111 0.01382 0.00232 -0.01137 28 13 C 1S 0.02066 -0.00821 -0.00412 0.00073 0.00647 29 1PX 0.02053 -0.00831 -0.00449 0.00044 0.00512 30 1PY 0.00841 -0.02736 0.00056 0.00324 -0.00095 31 1PZ -0.00452 -0.00056 0.00469 -0.00865 0.00317 32 14 H 1S -0.00045 0.00325 0.00865 -0.01258 0.01107 33 15 H 1S -0.00512 -0.00095 -0.00317 0.01106 -0.00071 34 16 H 1S -0.05114 0.06761 0.00573 -0.00384 -0.00801 16 17 18 19 20 16 7 C 1S 1.08549 17 1PX 0.01502 1.00766 18 1PY -0.03554 -0.03971 1.03952 19 1PZ 0.02748 -0.02921 0.03515 1.11258 20 8 H 1S 0.50642 -0.07880 0.00684 0.84296 0.86756 21 9 H 1S 0.51238 0.41731 -0.68712 -0.25522 0.01560 22 10 C 1S 0.20059 -0.40135 0.01626 -0.18194 0.00274 23 1PX 0.40133 -0.60085 0.00745 -0.31608 -0.00589 24 1PY 0.01682 -0.00841 0.08797 -0.00273 0.00615 25 1PZ 0.18198 -0.31611 0.00230 -0.06762 -0.00809 26 11 H 1S 0.00274 0.00588 0.00615 0.00808 0.06390 27 12 H 1S -0.00980 0.00541 -0.00661 0.00640 -0.00648 28 13 C 1S -0.00374 0.00563 -0.00606 -0.01210 -0.00904 29 1PX -0.00569 0.01583 0.00742 0.00724 -0.00389 30 1PY 0.00299 -0.01824 0.01369 0.00464 0.01298 31 1PZ -0.00954 0.00455 0.01158 0.00092 0.00691 32 14 H 1S -0.00166 0.00455 0.00536 -0.00138 0.01041 33 15 H 1S 0.03357 -0.05800 -0.00136 -0.01732 0.00580 34 16 H 1S 0.00914 -0.00195 0.00383 -0.00498 -0.00045 21 22 23 24 25 21 9 H 1S 0.87797 22 10 C 1S -0.00980 1.08552 23 1PX -0.00538 -0.01499 1.00747 24 1PY -0.00662 -0.03555 0.03966 1.03976 25 1PZ -0.00640 -0.02755 -0.02910 -0.03525 1.11250 26 11 H 1S -0.00648 0.50638 0.07885 0.00806 -0.84296 27 12 H 1S -0.00377 0.51244 -0.41597 -0.68822 0.25434 28 13 C 1S 0.03533 0.20017 -0.21067 0.36557 0.12956 29 1PX 0.03332 0.24416 -0.13487 0.36030 0.12731 30 1PY -0.05105 -0.34551 0.33507 -0.45811 -0.19276 31 1PZ -0.01385 -0.11817 0.12163 -0.18571 0.00690 32 14 H 1S 0.00234 0.00230 0.00768 -0.00109 -0.00846 33 15 H 1S -0.01138 -0.00942 -0.00298 -0.00844 -0.00449 34 16 H 1S 0.00893 0.03287 -0.03026 0.05188 0.01599 26 27 28 29 30 26 11 H 1S 0.86753 27 12 H 1S 0.01555 0.87796 28 13 C 1S 0.00032 -0.01011 1.08178 29 1PX -0.00096 -0.01047 -0.04523 1.05379 30 1PY 0.00636 0.00312 -0.00935 -0.00675 0.98994 31 1PZ 0.00800 0.00172 0.01074 0.02111 -0.01995 32 14 H 1S 0.06113 -0.01434 0.50240 -0.25295 -0.10212 33 15 H 1S -0.01279 0.00496 0.50835 -0.66978 0.08094 34 16 H 1S 0.00238 -0.01102 -0.02030 -0.01850 -0.02253 31 32 33 34 31 1PZ 1.13070 32 14 H 1S 0.79649 0.86092 33 15 H 1S -0.50307 0.02180 0.86746 34 16 H 1S 0.00534 0.00903 -0.00882 0.86798 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99949 3 1PY 0.00000 0.00000 1.02904 4 1PZ 0.00000 0.00000 0.00000 1.01835 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86799 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10973 7 1PX 0.00000 0.99964 8 1PY 0.00000 0.00000 1.02892 9 1PZ 0.00000 0.00000 0.00000 1.01838 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.08174 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.05368 12 1PY 0.00000 0.98997 13 1PZ 0.00000 0.00000 1.13084 14 5 H 1S 0.00000 0.00000 0.00000 0.86095 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86745 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.08549 17 1PX 0.00000 1.00766 18 1PY 0.00000 0.00000 1.03952 19 1PZ 0.00000 0.00000 0.00000 1.11258 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86756 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87797 22 10 C 1S 0.00000 1.08552 23 1PX 0.00000 0.00000 1.00747 24 1PY 0.00000 0.00000 0.00000 1.03976 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.11250 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86753 27 12 H 1S 0.00000 0.87796 28 13 C 1S 0.00000 0.00000 1.08178 29 1PX 0.00000 0.00000 0.00000 1.05379 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.13070 32 14 H 1S 0.00000 0.86092 33 15 H 1S 0.00000 0.00000 0.86746 34 16 H 1S 0.00000 0.00000 0.00000 0.86798 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99949 3 1PY 1.02904 4 1PZ 1.01835 5 2 H 1S 0.86799 6 3 C 1S 1.10973 7 1PX 0.99964 8 1PY 1.02892 9 1PZ 1.01838 10 4 C 1S 1.08174 11 1PX 1.05368 12 1PY 0.98997 13 1PZ 1.13084 14 5 H 1S 0.86095 15 6 H 1S 0.86745 16 7 C 1S 1.08549 17 1PX 1.00766 18 1PY 1.03952 19 1PZ 1.11258 20 8 H 1S 0.86756 21 9 H 1S 0.87797 22 10 C 1S 1.08552 23 1PX 1.00747 24 1PY 1.03976 25 1PZ 1.11250 26 11 H 1S 0.86753 27 12 H 1S 0.87796 28 13 C 1S 1.08178 29 1PX 1.05379 30 1PY 0.98994 31 1PZ 1.13070 32 14 H 1S 0.86092 33 15 H 1S 0.86746 34 16 H 1S 0.86798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156609 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867991 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156666 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256236 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860953 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867451 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.245253 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877968 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.245250 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867530 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877963 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.256201 0.000000 0.000000 0.000000 14 H 0.000000 0.860921 0.000000 0.000000 15 H 0.000000 0.000000 0.867462 0.000000 16 H 0.000000 0.000000 0.000000 0.867983 Mulliken charges: 1 1 C -0.156609 2 H 0.132009 3 C -0.156666 4 C -0.256236 5 H 0.139047 6 H 0.132549 7 C -0.245253 8 H 0.132436 9 H 0.122032 10 C -0.245250 11 H 0.132470 12 H 0.122037 13 C -0.256201 14 H 0.139079 15 H 0.132538 16 H 0.132017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024600 3 C -0.024649 4 C 0.015361 7 C 0.009216 10 C 0.009257 13 C 0.015416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= -0.3716 Z= -0.0002 Tot= 0.3716 N-N= 1.464430064847D+02 E-N=-2.509610568155D+02 KE=-2.116771327694D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074199 -1.102635 2 O -0.949917 -0.977647 3 O -0.943695 -0.961560 4 O -0.789519 -0.799985 5 O -0.765568 -0.783410 6 O -0.643720 -0.666808 7 O -0.613958 -0.609362 8 O -0.552594 -0.577803 9 O -0.528759 -0.535131 10 O -0.508114 -0.473746 11 O -0.486567 -0.479533 12 O -0.478245 -0.493929 13 O -0.472704 -0.473793 14 O -0.418430 -0.440495 15 O -0.411934 -0.427007 16 O -0.401308 -0.410119 17 O -0.345575 -0.370893 18 V 0.055719 -0.251867 19 V 0.151722 -0.185166 20 V 0.153753 -0.180239 21 V 0.169454 -0.180560 22 V 0.173670 -0.189179 23 V 0.182558 -0.194453 24 V 0.209043 -0.223846 25 V 0.213388 -0.229217 26 V 0.218688 -0.234942 27 V 0.224111 -0.217984 28 V 0.228361 -0.225460 29 V 0.233962 -0.211896 30 V 0.237613 -0.187597 31 V 0.239418 -0.235712 32 V 0.241701 -0.235041 33 V 0.244138 -0.229691 34 V 0.246813 -0.202533 Total kinetic energy from orbitals=-2.116771327694D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C6H10|JEF15|27-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop =full||daprod||0,1|C,0.0026731384,-2.7865340143,0.9690183486|H,-0.9826 876838,-2.5983884611,0.5465376154|C,1.0551576841,-2.0207979665,0.66297 11583|C,0.0717544712,-3.943489209,1.9223751299|H,-0.419618595,-3.64873 50871,2.873587036|H,-0.5161166632,-4.795979903,1.5282934196|C,1.515458 3375,-4.3928731445,2.1990410906|H,1.891815297,-4.9796682897,1.33912885 92|H,1.5417745935,-5.0692784382,3.072085122|C,2.4287969571,-3.18253016 49,2.4361510203|H,2.0809727799,-2.623283226,3.3261098643|H,3.457196088 3,-3.5171931805,2.6615293374|C,2.4323191431,-2.2513596705,1.2131501127 |H,3.0661945396,-2.6850236861,0.4111558281|H,2.9008224255,-1.283879993 1,1.4818794328|H,0.9707450968,-1.1832213556,-0.0268673552||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0061849|RMSD=2.961e-009|RMSF=4.409e-005| Dipole=0.0840514,-0.0811342,0.0879269|PG=C01 [X(C6H10)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 22 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 16:53:21 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\_Transition Structures\daprod.chk" ------ daprod ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0026731384,-2.7865340143,0.9690183486 H,0,-0.9826876838,-2.5983884611,0.5465376154 C,0,1.0551576841,-2.0207979665,0.6629711583 C,0,0.0717544712,-3.943489209,1.9223751299 H,0,-0.419618595,-3.6487350871,2.873587036 H,0,-0.5161166632,-4.795979903,1.5282934196 C,0,1.5154583375,-4.3928731445,2.1990410906 H,0,1.891815297,-4.9796682897,1.3391288592 H,0,1.5417745935,-5.0692784382,3.072085122 C,0,2.4287969571,-3.1825301649,2.4361510203 H,0,2.0809727799,-2.623283226,3.3261098643 H,0,3.4571960883,-3.5171931805,2.6615293374 C,0,2.4323191431,-2.2513596705,1.2131501127 H,0,3.0661945396,-2.6850236861,0.4111558281 H,0,2.9008224255,-1.2838799931,1.4818794328 H,0,0.9707450968,-1.1832213556,-0.0268673552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3371 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5007 calculate D2E/DX2 analytically ! ! R4 R(3,13) 1.5008 calculate D2E/DX2 analytically ! ! R5 R(3,16) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1105 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.108 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.5371 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.107 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.1047 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.5347 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.5371 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1104 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.108 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6511 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 114.9286 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4138 calculate D2E/DX2 analytically ! ! A4 A(1,3,13) 123.3957 calculate D2E/DX2 analytically ! ! A5 A(1,3,16) 121.6523 calculate D2E/DX2 analytically ! ! A6 A(13,3,16) 114.9451 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6121 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 110.0467 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 112.5169 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9093 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 109.8173 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.719 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 109.5406 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 110.0974 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 110.8667 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.3338 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.617 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.2795 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.6085 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 110.2804 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 110.8661 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.3491 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.5287 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 110.1026 calculate D2E/DX2 analytically ! ! A25 A(3,13,10) 112.4966 calculate D2E/DX2 analytically ! ! A26 A(3,13,14) 108.6049 calculate D2E/DX2 analytically ! ! A27 A(3,13,15) 110.0451 calculate D2E/DX2 analytically ! ! A28 A(10,13,14) 109.8381 calculate D2E/DX2 analytically ! ! A29 A(10,13,15) 109.6907 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 105.9499 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) -179.4758 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,16) -0.4811 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,13) 1.499 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,16) -179.5064 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -73.1929 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 42.3244 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,7) 165.0133 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 105.8921 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,6) -138.5906 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,7) -15.9017 calculate D2E/DX2 analytically ! ! D11 D(1,3,13,10) -16.0058 calculate D2E/DX2 analytically ! ! D12 D(1,3,13,14) 105.796 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,15) -138.643 calculate D2E/DX2 analytically ! ! D14 D(16,3,13,10) 164.9381 calculate D2E/DX2 analytically ! ! D15 D(16,3,13,14) -73.2601 calculate D2E/DX2 analytically ! ! D16 D(16,3,13,15) 42.3009 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,8) -76.9039 calculate D2E/DX2 analytically ! ! D18 D(1,4,7,9) 166.5042 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,10) 44.1971 calculate D2E/DX2 analytically ! ! D20 D(5,4,7,8) 161.9891 calculate D2E/DX2 analytically ! ! D21 D(5,4,7,9) 45.3972 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,10) -76.9099 calculate D2E/DX2 analytically ! ! D23 D(6,4,7,8) 45.9691 calculate D2E/DX2 analytically ! ! D24 D(6,4,7,9) -70.6228 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,10) 167.07 calculate D2E/DX2 analytically ! ! D26 D(4,7,10,11) 61.6782 calculate D2E/DX2 analytically ! ! D27 D(4,7,10,12) 178.4353 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,13) -59.3569 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,11) -177.266 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,12) -60.5088 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,13) 61.699 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -60.5229 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 56.2343 calculate D2E/DX2 analytically ! ! D34 D(9,7,10,13) 178.442 calculate D2E/DX2 analytically ! ! D35 D(7,10,13,3) 44.3005 calculate D2E/DX2 analytically ! ! D36 D(7,10,13,14) -76.7983 calculate D2E/DX2 analytically ! ! D37 D(7,10,13,15) 167.137 calculate D2E/DX2 analytically ! ! D38 D(11,10,13,3) -76.7816 calculate D2E/DX2 analytically ! ! D39 D(11,10,13,14) 162.1196 calculate D2E/DX2 analytically ! ! D40 D(11,10,13,15) 46.0548 calculate D2E/DX2 analytically ! ! D41 D(12,10,13,3) 166.6119 calculate D2E/DX2 analytically ! ! D42 D(12,10,13,14) 45.5131 calculate D2E/DX2 analytically ! ! D43 D(12,10,13,15) -70.5516 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002673 -2.786534 0.969018 2 1 0 -0.982688 -2.598388 0.546538 3 6 0 1.055158 -2.020798 0.662971 4 6 0 0.071754 -3.943489 1.922375 5 1 0 -0.419619 -3.648735 2.873587 6 1 0 -0.516117 -4.795980 1.528293 7 6 0 1.515458 -4.392873 2.199041 8 1 0 1.891815 -4.979668 1.339129 9 1 0 1.541775 -5.069278 3.072085 10 6 0 2.428797 -3.182530 2.436151 11 1 0 2.080973 -2.623283 3.326110 12 1 0 3.457196 -3.517193 2.661529 13 6 0 2.432319 -2.251360 1.213150 14 1 0 3.066195 -2.685024 0.411156 15 1 0 2.900822 -1.283880 1.481879 16 1 0 0.970745 -1.183221 -0.026867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088497 0.000000 3 C 1.337064 2.121316 0.000000 4 C 1.500735 2.194100 2.499984 0.000000 5 H 2.132863 2.614466 3.116403 1.110465 0.000000 6 H 2.149373 2.451722 3.304440 1.107986 1.770677 7 C 2.526223 3.491658 2.863237 1.537131 2.180201 8 H 2.918163 3.815948 3.148349 2.174043 3.077121 9 H 3.464483 4.342418 3.915847 2.179494 2.429899 10 C 2.862755 3.943360 2.525999 2.529560 2.919275 11 H 3.146722 4.136745 2.916778 2.783949 2.740308 12 H 3.915633 5.002995 3.464567 3.491317 3.884838 13 C 2.499838 3.496723 1.500810 2.989744 3.583749 14 H 3.115554 4.052071 2.132809 3.582484 4.375294 15 H 3.304582 4.205288 2.149450 3.907836 4.307519 16 H 2.121217 2.479393 1.088364 3.496685 4.052716 6 7 8 9 10 6 H 0.000000 7 C 2.177084 0.000000 8 H 2.422326 1.106988 0.000000 9 H 2.587064 1.104727 1.770225 0.000000 10 C 3.478497 1.534711 2.172904 2.179688 0.000000 11 H 3.833749 2.172910 3.088110 2.517569 1.107143 12 H 4.325128 2.179692 2.517537 2.499273 1.104717 13 C 3.907388 2.529564 2.784184 3.491329 1.537147 14 H 4.305472 2.918573 2.739652 3.884465 2.180457 15 H 4.900252 3.478418 3.833709 4.324929 2.176767 16 H 4.204915 3.943760 4.138517 5.003101 3.491362 11 12 13 14 15 11 H 0.000000 12 H 1.770518 0.000000 13 C 2.174022 2.179566 0.000000 14 H 3.077569 2.430961 1.110431 0.000000 15 H 2.422259 2.586274 1.108029 1.771158 0.000000 16 H 3.814294 4.342504 2.194256 2.614992 2.451866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.665725 1.307537 -0.044093 2 1 0 1.234589 2.234623 -0.085703 3 6 0 -0.668452 1.306362 0.043718 4 6 0 1.490437 0.055676 -0.114094 5 1 0 1.858736 -0.068399 -1.154331 6 1 0 2.394558 0.160664 0.517711 7 6 0 0.702082 -1.193191 0.312049 8 1 0 0.617364 -1.218914 1.415491 9 1 0 1.251471 -2.106446 0.021256 10 6 0 -0.699796 -1.194197 -0.312511 11 1 0 -0.614851 -1.218231 -1.416129 12 1 0 -1.247413 -2.108840 -0.022783 13 6 0 -1.490519 0.052742 0.114951 14 1 0 -1.857024 -0.071910 1.155716 15 1 0 -2.395368 0.155561 -0.516242 16 1 0 -1.238928 2.232320 0.084893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116525 4.5412028 2.5449704 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.258038050117 2.470886855018 -0.083323803868 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.333034360484 4.222824596949 -0.161954705008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.263190988279 2.468665578409 0.082615187444 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 2.816518376573 0.105212156845 -0.215605748020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 3.512502419340 -0.129255335039 -2.181368712178 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 4.525058345136 0.303610663077 0.978331922056 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 C7 Shell 7 SP 6 bf 16 - 19 1.326742543504 -2.254804472375 0.589687583576 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 H8 Shell 8 S 6 bf 20 - 20 1.166648843552 -2.303413347901 2.674890009431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.364936665479 -3.980605227940 0.040167076996 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 -1.322423040062 -2.256704741353 -0.590560395073 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -1.161900117330 -2.302122600071 -2.676095783370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.357268916168 -3.985130582007 -0.043053439495 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 C13 Shell 13 SP 6 bf 28 - 31 -2.816671931221 0.099668295366 0.217225086541 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 H14 Shell 14 S 6 bf 32 - 32 -3.509266198011 -0.135890707903 2.183987103919 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 H15 Shell 15 S 6 bf 33 - 33 -4.526589528766 0.293966818098 -0.975555335635 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 H16 Shell 16 S 6 bf 34 - 34 -2.341233937505 4.218473691271 0.160424399688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4430064847 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\_Transition Structures\daprod.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=895192. 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) = -0.618493541759E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.59D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.39D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.71 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) Virtual (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 -- -1.07420 -0.94992 -0.94369 -0.78952 -0.76557 Alpha occ. eigenvalues -- -0.64372 -0.61396 -0.55259 -0.52876 -0.50811 Alpha occ. eigenvalues -- -0.48657 -0.47824 -0.47270 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40131 -0.34558 Alpha virt. eigenvalues -- 0.05572 0.15172 0.15375 0.16945 0.17367 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23396 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24681 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94992 -0.94369 -0.78952 -0.76557 1 1 C 1S 0.33881 0.20419 0.45407 -0.18021 0.25646 2 1PX -0.06319 0.16405 -0.13791 0.22788 0.18856 3 1PY -0.09568 -0.08119 0.05760 -0.17447 0.01248 4 1PZ 0.00421 -0.00984 0.00666 -0.01877 -0.04219 5 2 H 1S 0.10640 0.10299 0.19830 -0.09716 0.18341 6 3 C 1S 0.33878 -0.20601 0.45325 -0.18047 -0.25635 7 1PX 0.06339 0.16325 0.13847 -0.22735 0.18877 8 1PY -0.09557 0.08129 0.05817 -0.17495 -0.01204 9 1PZ -0.00414 -0.00988 -0.00668 0.01894 -0.04227 10 4 C 1S 0.35179 0.47040 0.01522 0.37323 0.06211 11 1PX -0.09828 0.01252 -0.01808 0.14536 0.01386 12 1PY -0.01028 0.00178 0.18629 0.02937 0.26153 13 1PZ 0.01699 0.01381 -0.01429 -0.02724 -0.08792 14 5 H 1S 0.13935 0.20677 -0.00114 0.20599 0.06204 15 6 H 1S 0.12825 0.22263 0.00449 0.22802 0.01964 16 7 C 1S 0.37248 0.22708 -0.36308 -0.20740 -0.36608 17 1PX -0.04605 0.15013 0.06412 0.15528 -0.16495 18 1PY 0.07606 0.07422 0.06428 0.15997 0.05092 19 1PZ -0.04220 -0.00840 0.02666 -0.00495 -0.11802 20 8 H 1S 0.15403 0.08973 -0.15292 -0.10295 -0.22759 21 9 H 1S 0.13756 0.11183 -0.18032 -0.12521 -0.22119 22 10 C 1S 0.37247 -0.22577 -0.36384 -0.20688 0.36643 23 1PX 0.04593 0.15047 -0.06369 -0.15584 -0.16457 24 1PY 0.07612 -0.07418 0.06390 0.15962 -0.05133 25 1PZ 0.04225 -0.00837 -0.02671 0.00502 -0.11800 26 11 H 1S 0.15403 -0.08917 -0.15313 -0.10264 0.22767 27 12 H 1S 0.13754 -0.11116 -0.18071 -0.12490 0.22140 28 13 C 1S 0.35175 -0.47038 0.01337 0.37331 -0.06258 29 1PX 0.09831 0.01237 0.01777 -0.14532 0.01458 30 1PY -0.01007 -0.00247 0.18625 0.02875 -0.26148 31 1PZ -0.01712 0.01387 0.01434 0.02729 -0.08804 32 14 H 1S 0.13934 -0.20665 -0.00193 0.20596 -0.06239 33 15 H 1S 0.12822 -0.22260 0.00357 0.22801 -0.01988 34 16 H 1S 0.10640 -0.10375 0.19791 -0.09739 -0.18338 6 7 8 9 10 O O O O O Eigenvalues -- -0.64372 -0.61396 -0.55259 -0.52876 -0.50811 1 1 C 1S 0.25462 0.01576 -0.14193 0.00053 0.00380 2 1PX 0.17395 0.18347 -0.06959 0.06634 0.46481 3 1PY 0.10008 0.36197 -0.11033 -0.01713 -0.04156 4 1PZ 0.06528 -0.01107 0.15690 -0.08674 -0.01305 5 2 H 1S 0.23652 0.27346 -0.17105 0.01739 0.16172 6 3 C 1S -0.25459 0.01567 0.14187 0.00080 0.00378 7 1PX 0.17439 -0.18406 -0.06957 -0.06640 -0.46472 8 1PY -0.09993 0.36157 0.11030 -0.01698 -0.04222 9 1PZ 0.06535 0.01093 0.15665 0.08730 0.01329 10 4 C 1S -0.16408 0.00403 0.11725 0.00861 -0.02498 11 1PX -0.11812 0.31394 0.20605 -0.04338 -0.11151 12 1PY 0.16416 0.00018 0.06517 0.05994 0.30162 13 1PZ 0.19066 -0.01221 0.25361 -0.44332 0.10556 14 5 H 1S -0.22963 0.08181 -0.06711 0.28324 -0.13594 15 6 H 1S -0.05882 0.16968 0.28175 -0.20060 -0.01276 16 7 C 1S 0.13319 0.01387 -0.12665 -0.00868 0.04570 17 1PX -0.06088 0.12906 -0.14926 -0.20568 -0.30956 18 1PY -0.05480 -0.26599 0.16444 -0.14197 0.02788 19 1PZ 0.29133 0.03638 0.23918 -0.26248 0.05520 20 8 H 1S 0.25357 0.03064 0.11189 -0.17208 0.07825 21 9 H 1S 0.02316 0.19008 -0.25656 0.05740 -0.11936 22 10 C 1S -0.13323 0.01391 0.12674 -0.00840 0.04556 23 1PX -0.06075 -0.12881 -0.14883 0.20600 0.30959 24 1PY 0.05448 -0.26618 -0.16464 -0.14218 0.02855 25 1PZ 0.29148 -0.03616 0.23867 0.26206 -0.05533 26 11 H 1S -0.25362 0.03025 -0.11168 -0.17176 0.07832 27 12 H 1S -0.02332 0.19026 0.25630 0.05765 -0.11949 28 13 C 1S 0.16411 0.00420 -0.11728 0.00849 -0.02502 29 1PX -0.11739 -0.31389 0.20637 0.04391 0.11040 30 1PY -0.16438 -0.00073 -0.06481 0.06008 0.30179 31 1PZ 0.19100 0.01239 0.25269 0.44406 -0.10555 32 14 H 1S 0.22970 0.08174 0.06672 0.28368 -0.13572 33 15 H 1S 0.05863 0.16976 -0.28144 -0.20116 -0.01265 34 16 H 1S -0.23672 0.27336 0.17096 0.01773 0.16184 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47824 -0.47270 -0.41843 -0.41193 1 1 C 1S -0.07107 0.03467 -0.04218 0.00499 0.02500 2 1PX 0.04330 0.03512 -0.00547 0.11758 0.23206 3 1PY 0.33632 0.07427 0.28172 -0.00724 -0.03036 4 1PZ -0.00888 0.26870 -0.01347 -0.06586 0.00293 5 2 H 1S 0.19549 0.07671 0.16587 0.05333 0.10176 6 3 C 1S -0.07110 -0.03494 0.04206 0.00497 0.02504 7 1PX -0.04396 0.03553 -0.00510 -0.11756 -0.23197 8 1PY 0.33670 -0.07299 -0.28137 -0.00757 -0.03099 9 1PZ 0.00788 0.26864 -0.01327 0.06565 -0.00238 10 4 C 1S 0.01586 -0.01632 -0.09656 -0.01742 0.03025 11 1PX -0.04395 -0.01568 0.45967 -0.16533 -0.29154 12 1PY -0.32305 -0.09647 0.00673 -0.00897 -0.07716 13 1PZ -0.03204 0.35538 -0.04774 -0.24110 0.11405 14 5 H 1S 0.04765 -0.25460 0.09861 0.14055 -0.15085 15 6 H 1S -0.05406 0.12891 0.21937 -0.23860 -0.13804 16 7 C 1S 0.06607 -0.01038 -0.04023 -0.03234 0.00490 17 1PX -0.09622 0.15591 -0.00815 0.27534 0.36314 18 1PY 0.39111 0.03253 -0.28837 0.04236 0.00665 19 1PZ -0.08536 -0.31713 0.03410 0.39072 -0.24370 20 8 H 1S -0.02898 -0.24689 0.01030 0.29132 -0.22987 21 9 H 1S -0.23278 0.09800 0.15549 -0.01711 0.20815 22 10 C 1S 0.06601 0.01057 0.04033 -0.03223 0.00494 23 1PX 0.09520 0.15591 -0.00817 -0.27546 -0.36314 24 1PY 0.39090 -0.03113 0.28882 0.04163 0.00600 25 1PZ 0.08633 -0.31756 0.03412 -0.39059 0.24368 26 11 H 1S -0.02934 0.24725 -0.00995 0.29128 -0.22986 27 12 H 1S -0.23243 -0.09842 -0.15604 -0.01655 0.20792 28 13 C 1S 0.01574 0.01634 0.09643 -0.01749 0.03030 29 1PX 0.04412 -0.01594 0.45964 0.16546 0.29204 30 1PY -0.32314 0.09567 -0.00587 -0.00819 -0.07664 31 1PZ 0.03137 0.35495 -0.04791 0.24102 -0.11409 32 14 H 1S 0.04730 0.25451 -0.09831 0.14067 -0.15069 33 15 H 1S -0.05349 -0.12854 -0.21955 -0.23856 -0.13840 34 16 H 1S 0.19577 -0.07628 -0.16562 0.05320 0.10165 16 17 18 19 20 O O V V V Eigenvalues -- -0.40131 -0.34558 0.05572 0.15172 0.15375 1 1 C 1S -0.00560 0.00023 0.00087 -0.09779 0.01300 2 1PX -0.02697 0.03977 0.04907 -0.10157 0.11246 3 1PY 0.33256 0.00768 0.00006 0.27035 -0.02536 4 1PZ -0.03184 0.62639 0.68991 0.03730 0.00049 5 2 H 1S 0.24166 0.00375 0.00206 -0.15874 -0.07895 6 3 C 1S 0.00566 -0.00029 0.00098 -0.09783 -0.01320 7 1PX -0.02644 0.03999 -0.04917 0.10094 0.11265 8 1PY -0.33270 -0.00715 -0.00055 0.27052 0.02632 9 1PZ -0.03158 0.62645 -0.68989 -0.03756 0.00040 10 4 C 1S -0.00209 -0.00040 0.00799 -0.01858 -0.11420 11 1PX 0.00754 -0.01546 -0.00959 0.01613 0.23285 12 1PY -0.38127 -0.00591 -0.01536 0.47126 0.17791 13 1PZ -0.03445 -0.21411 -0.01014 -0.06429 -0.06441 14 5 H 1S 0.06515 0.18927 0.11220 0.00748 -0.03372 15 6 H 1S -0.04338 -0.13324 -0.08206 -0.01050 -0.13890 16 7 C 1S 0.01661 -0.00367 -0.02055 0.11134 -0.05644 17 1PX 0.00447 -0.04038 -0.01797 0.12994 0.54890 18 1PY 0.33759 -0.03793 -0.03033 0.30810 0.19372 19 1PZ 0.04185 0.04011 0.01116 -0.08408 0.09601 20 8 H 1S 0.03859 0.04051 0.00444 0.00867 -0.00161 21 9 H 1S -0.24252 0.00103 -0.00177 0.14622 -0.07966 22 10 C 1S -0.01654 0.00374 -0.02062 0.11105 0.05688 23 1PX 0.00549 -0.04037 0.01811 -0.13248 0.54878 24 1PY -0.33768 0.03803 -0.03040 0.30834 -0.19162 25 1PZ 0.04202 0.03999 -0.01123 0.08401 0.09615 26 11 H 1S -0.03906 -0.04034 0.00443 0.00856 0.00166 27 12 H 1S 0.24257 -0.00124 -0.00174 0.14599 0.08015 28 13 C 1S 0.00210 0.00034 0.00799 -0.01886 0.11400 29 1PX 0.00664 -0.01565 0.00960 -0.01774 0.23294 30 1PY 0.38143 0.00580 -0.01544 0.47197 -0.17586 31 1PZ -0.03477 -0.21391 0.01014 0.06435 -0.06427 32 14 H 1S -0.06537 -0.18916 0.11216 0.00751 0.03350 33 15 H 1S 0.04354 0.13308 -0.08191 -0.01103 0.13898 34 16 H 1S -0.24163 -0.00380 0.00198 -0.15881 0.07839 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17367 0.18256 0.20904 0.21339 1 1 C 1S 0.17015 -0.16452 -0.10584 0.05513 -0.03700 2 1PX 0.17953 -0.12868 -0.29112 -0.17659 -0.01709 3 1PY -0.22436 0.28717 0.15692 -0.03102 0.01932 4 1PZ -0.02106 -0.02406 0.00916 0.03904 0.08691 5 2 H 1S -0.05033 -0.05817 0.13507 0.07772 0.02270 6 3 C 1S -0.17029 -0.16455 0.10546 -0.05530 -0.03600 7 1PX 0.17919 0.12864 -0.29049 -0.17655 0.01887 8 1PY 0.22488 0.28751 -0.15675 0.03115 0.01889 9 1PZ -0.02134 0.02383 0.00944 0.03829 -0.08717 10 4 C 1S 0.01174 0.25455 0.14233 0.01910 0.01362 11 1PX 0.04358 -0.40674 -0.26258 -0.17479 -0.15916 12 1PY -0.43461 0.04367 0.12559 -0.05036 -0.01469 13 1PZ 0.08212 0.14239 0.14939 -0.26945 -0.38526 14 5 H 1S 0.00885 0.10248 0.16329 -0.23003 -0.33362 15 6 H 1S -0.07367 0.06475 -0.00757 0.29185 0.34319 16 7 C 1S -0.20462 -0.12833 -0.19088 -0.10847 -0.02807 17 1PX 0.07853 -0.12094 0.18652 0.21488 0.07676 18 1PY -0.25416 -0.23905 -0.08541 -0.21032 -0.07176 19 1PZ 0.23668 0.11023 0.29483 -0.10301 -0.15051 20 8 H 1S -0.11220 -0.03969 -0.18294 0.22355 0.18556 21 9 H 1S -0.03362 -0.01095 0.09429 -0.23214 -0.12101 22 10 C 1S 0.20449 -0.12879 0.19056 0.10855 -0.02911 23 1PX 0.07821 0.12124 0.18653 0.21365 -0.07854 24 1PY 0.25378 -0.23916 0.08521 0.20987 -0.07375 25 1PZ 0.23689 -0.11128 0.29485 -0.10144 0.15201 26 11 H 1S 0.11212 -0.04026 0.18306 -0.22211 0.18822 27 12 H 1S 0.03363 -0.01077 -0.09409 0.23047 -0.12304 28 13 C 1S -0.01149 0.25480 -0.14177 -0.01867 0.01341 29 1PX 0.04299 0.40717 -0.26144 -0.17407 0.16076 30 1PY 0.43471 0.04432 -0.12575 0.04990 -0.01456 31 1PZ 0.08178 -0.14313 0.14927 -0.26632 0.38659 32 14 H 1S -0.00868 0.10270 -0.16294 0.22726 -0.33468 33 15 H 1S 0.07359 0.06495 0.00745 -0.28947 0.34514 34 16 H 1S 0.05036 -0.05789 -0.13526 -0.07790 0.02321 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22836 0.23396 0.23761 1 1 C 1S -0.14870 -0.04810 0.43912 -0.23759 -0.07889 2 1PX -0.10259 -0.01368 -0.26861 -0.19688 0.32103 3 1PY -0.16027 0.02591 0.01087 -0.16253 0.32197 4 1PZ 0.02427 -0.02535 0.01019 -0.01085 -0.01684 5 2 H 1S 0.28710 0.02430 -0.20974 0.36799 -0.32402 6 3 C 1S -0.14846 0.04802 -0.43888 -0.23804 0.07753 7 1PX 0.10240 -0.01358 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0.37500 0.27105 -0.00147 -0.19432 0.19246 28 13 C 1S -0.12658 -0.04682 0.28314 -0.06828 0.03572 29 1PX 0.11408 0.02601 -0.01652 0.02619 -0.19967 30 1PY -0.02088 -0.04408 0.01962 0.15816 -0.03654 31 1PZ 0.07968 0.31866 0.08206 -0.14718 -0.01525 32 14 H 1S 0.03915 -0.24997 -0.25849 0.18209 -0.06426 33 15 H 1S 0.21413 0.23417 -0.15978 -0.03290 -0.16233 34 16 H 1S 0.28626 -0.02425 0.20938 0.36596 0.32614 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24681 1 1 C 1S -0.14768 0.06122 0.05065 0.23605 2 1PX -0.14487 0.09696 0.04283 -0.23012 3 1PY -0.03000 0.23148 0.03744 0.20135 4 1PZ 0.02346 -0.01040 -0.02338 0.01834 5 2 H 1S 0.18971 -0.24381 -0.07475 -0.18819 6 3 C 1S -0.14766 -0.06238 0.04953 -0.23676 7 1PX 0.14456 0.09835 -0.04343 -0.22913 8 1PY -0.02870 -0.23212 0.03607 -0.20216 9 1PZ -0.02348 -0.01051 0.02341 0.01842 10 4 C 1S 0.37836 0.10679 0.07061 0.30960 11 1PX 0.18806 -0.06659 0.03345 0.17626 12 1PY 0.04364 -0.05262 -0.08513 0.02593 13 1PZ -0.09206 0.01150 0.09171 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1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.05368 12 1PY 0.00000 0.98997 13 1PZ 0.00000 0.00000 1.13084 14 5 H 1S 0.00000 0.00000 0.00000 0.86095 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86745 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.08549 17 1PX 0.00000 1.00766 18 1PY 0.00000 0.00000 1.03952 19 1PZ 0.00000 0.00000 0.00000 1.11258 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86756 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87797 22 10 C 1S 0.00000 1.08552 23 1PX 0.00000 0.00000 1.00747 24 1PY 0.00000 0.00000 0.00000 1.03976 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.11250 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86753 27 12 H 1S 0.00000 0.87796 28 13 C 1S 0.00000 0.00000 1.08178 29 1PX 0.00000 0.00000 0.00000 1.05379 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.13070 32 14 H 1S 0.00000 0.86092 33 15 H 1S 0.00000 0.00000 0.86746 34 16 H 1S 0.00000 0.00000 0.00000 0.86798 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99949 3 1PY 1.02904 4 1PZ 1.01835 5 2 H 1S 0.86799 6 3 C 1S 1.10973 7 1PX 0.99964 8 1PY 1.02892 9 1PZ 1.01838 10 4 C 1S 1.08174 11 1PX 1.05368 12 1PY 0.98997 13 1PZ 1.13084 14 5 H 1S 0.86095 15 6 H 1S 0.86745 16 7 C 1S 1.08549 17 1PX 1.00766 18 1PY 1.03952 19 1PZ 1.11258 20 8 H 1S 0.86756 21 9 H 1S 0.87797 22 10 C 1S 1.08552 23 1PX 1.00747 24 1PY 1.03976 25 1PZ 1.11250 26 11 H 1S 0.86753 27 12 H 1S 0.87796 28 13 C 1S 1.08178 29 1PX 1.05379 30 1PY 0.98994 31 1PZ 1.13070 32 14 H 1S 0.86092 33 15 H 1S 0.86746 34 16 H 1S 0.86798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156609 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867991 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156666 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256236 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860953 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867451 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.245253 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877968 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.245250 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867530 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877963 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.256201 0.000000 0.000000 0.000000 14 H 0.000000 0.860921 0.000000 0.000000 15 H 0.000000 0.000000 0.867462 0.000000 16 H 0.000000 0.000000 0.000000 0.867983 Mulliken charges: 1 1 C -0.156609 2 H 0.132009 3 C -0.156666 4 C -0.256236 5 H 0.139047 6 H 0.132549 7 C -0.245253 8 H 0.132436 9 H 0.122032 10 C -0.245250 11 H 0.132470 12 H 0.122037 13 C -0.256201 14 H 0.139079 15 H 0.132538 16 H 0.132017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024600 3 C -0.024649 4 C 0.015361 7 C 0.009216 10 C 0.009257 13 C 0.015416 APT charges: 1 1 C -0.129004 2 H 0.139633 3 C -0.129211 4 C -0.292249 5 H 0.132879 6 H 0.134553 7 C -0.217302 8 H 0.117546 9 H 0.113930 10 C -0.217251 11 H 0.117549 12 H 0.113932 13 C -0.292091 14 H 0.132880 15 H 0.134510 16 H 0.139668 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010629 3 C 0.010457 4 C -0.024817 7 C 0.014174 10 C 0.014230 13 C -0.024702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= -0.3716 Z= -0.0002 Tot= 0.3716 N-N= 1.464430064847D+02 E-N=-2.509610568182D+02 KE=-2.116771327624D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074199 -1.102635 2 O -0.949917 -0.977647 3 O -0.943695 -0.961560 4 O -0.789519 -0.799985 5 O -0.765568 -0.783410 6 O -0.643720 -0.666808 7 O -0.613958 -0.609362 8 O -0.552594 -0.577803 9 O -0.528759 -0.535131 10 O -0.508114 -0.473746 11 O -0.486567 -0.479533 12 O -0.478245 -0.493929 13 O -0.472704 -0.473793 14 O -0.418430 -0.440495 15 O -0.411934 -0.427007 16 O -0.401308 -0.410119 17 O -0.345575 -0.370893 18 V 0.055719 -0.251867 19 V 0.151722 -0.185166 20 V 0.153753 -0.180239 21 V 0.169454 -0.180560 22 V 0.173670 -0.189179 23 V 0.182558 -0.194453 24 V 0.209043 -0.223846 25 V 0.213388 -0.229217 26 V 0.218688 -0.234942 27 V 0.224111 -0.217984 28 V 0.228361 -0.225460 29 V 0.233962 -0.211896 30 V 0.237613 -0.187597 31 V 0.239418 -0.235712 32 V 0.241701 -0.235041 33 V 0.244138 -0.229691 34 V 0.246813 -0.202533 Total kinetic energy from orbitals=-2.116771327624D+01 Exact polarizability: 59.581 0.018 39.684 -2.188 -0.003 28.853 Approx polarizability: 42.270 0.015 26.396 -1.778 -0.003 20.191 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 --- -5.1220 -0.0103 -0.0097 0.0822 2.9646 5.4987 Low frequencies --- 119.6607 243.9537 343.4957 Diagonal vibrational polarizability: 3.6261284 1.9681530 6.5451808 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 -- 119.6604 243.9537 343.4957 Red. masses -- 1.7424 1.7381 1.8416 Frc consts -- 0.0147 0.0609 0.1280 IR Inten -- 0.8572 0.2434 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 0.02 0.18 2 1 0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 0.01 0.43 3 6 0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 0.02 -0.18 4 6 -0.02 -0.01 -0.14 -0.01 -0.04 -0.05 -0.05 -0.01 -0.04 5 1 -0.30 -0.02 -0.24 -0.12 -0.15 -0.08 -0.35 0.07 -0.17 6 1 0.15 -0.05 -0.38 0.05 -0.01 -0.15 0.13 -0.12 -0.29 7 6 0.01 0.04 0.06 -0.06 0.05 0.13 -0.01 -0.01 0.02 8 1 0.02 0.21 0.06 -0.25 0.32 0.12 -0.02 0.03 0.02 9 1 0.01 0.00 0.19 -0.04 -0.03 0.44 0.01 -0.01 0.05 10 6 0.01 -0.04 0.06 0.06 0.05 -0.13 0.01 -0.01 -0.02 11 1 0.02 -0.21 0.06 0.25 0.32 -0.12 0.02 0.03 -0.02 12 1 0.01 0.00 0.19 0.04 -0.03 -0.44 -0.01 -0.01 -0.05 13 6 -0.02 0.01 -0.14 0.01 -0.04 0.05 0.05 -0.01 0.04 14 1 -0.30 0.02 -0.24 0.12 -0.15 0.08 0.35 0.07 0.16 15 1 0.15 0.05 -0.37 -0.05 -0.01 0.16 -0.13 -0.12 0.29 16 1 0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 0.01 -0.43 4 5 6 A A A Frequencies -- 469.5299 480.1003 672.2195 Red. masses -- 2.7738 4.2401 1.7003 Frc consts -- 0.3603 0.5758 0.4527 IR Inten -- 7.2676 0.2512 43.5302 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.01 0.01 -0.19 0.08 0.09 0.12 0.00 2 1 0.03 0.14 0.05 -0.12 -0.09 0.24 0.01 0.14 -0.31 3 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 0.09 -0.12 0.00 4 6 0.05 0.09 0.01 0.27 0.00 -0.04 -0.05 0.05 0.04 5 1 0.20 0.09 0.08 0.32 0.07 -0.03 -0.34 0.01 -0.08 6 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 0.11 -0.07 -0.20 7 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 -0.03 -0.01 0.03 8 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 0.10 -0.28 0.01 9 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 0.09 -0.27 10 6 -0.14 -0.16 -0.06 -0.05 0.17 0.05 -0.03 0.01 0.03 11 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 0.10 0.28 0.02 12 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 -0.09 -0.27 13 6 0.05 -0.09 0.01 -0.27 0.00 0.04 -0.05 -0.05 0.04 14 1 0.20 -0.09 0.08 -0.32 0.07 0.03 -0.34 -0.01 -0.08 15 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 0.11 0.07 -0.20 16 1 0.03 -0.14 0.05 0.12 -0.09 -0.25 0.01 -0.14 -0.31 7 8 9 A A A Frequencies -- 763.8737 806.2692 918.6537 Red. masses -- 1.3116 1.3467 2.3135 Frc consts -- 0.4509 0.5158 1.1504 IR Inten -- 31.2332 6.5448 18.5336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 2 1 0.05 0.07 0.57 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 3 6 0.03 -0.05 -0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 4 6 -0.03 0.02 -0.03 0.04 0.01 0.09 0.12 0.02 0.01 5 1 0.13 -0.11 0.05 -0.33 -0.10 -0.06 -0.01 -0.07 -0.03 6 1 -0.13 0.08 0.11 0.25 0.03 -0.27 0.23 0.03 -0.17 7 6 -0.01 -0.01 0.05 0.00 0.04 0.06 -0.09 0.13 0.04 8 1 0.15 -0.16 0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 9 1 -0.03 0.04 -0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 10 6 -0.01 0.01 0.05 -0.01 0.04 -0.05 -0.09 -0.13 0.04 11 1 0.15 0.16 0.04 -0.05 -0.28 -0.03 0.17 0.21 0.02 12 1 -0.03 -0.04 -0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 13 6 -0.03 -0.02 -0.03 -0.04 0.01 -0.09 0.12 -0.02 0.01 14 1 0.13 0.11 0.05 0.33 -0.10 0.06 -0.01 0.07 -0.03 15 1 -0.13 -0.08 0.11 -0.25 0.02 0.27 0.23 -0.03 -0.17 16 1 0.05 -0.07 0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 10 11 12 A A A Frequencies -- 929.1113 942.4351 960.6415 Red. masses -- 1.6618 1.5034 1.9454 Frc consts -- 0.8452 0.7867 1.0577 IR Inten -- 5.9462 4.4362 0.6259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.02 0.01 0.08 0.00 -0.05 0.11 2 1 0.05 -0.06 0.48 0.00 0.00 -0.34 0.01 -0.09 -0.54 3 6 0.01 -0.05 0.07 0.02 -0.01 0.08 0.00 -0.05 -0.11 4 6 -0.08 -0.03 -0.03 -0.03 0.00 -0.11 -0.09 -0.04 -0.01 5 1 0.05 -0.20 0.04 0.32 0.10 0.03 0.02 0.12 0.01 6 1 -0.15 0.03 0.09 -0.22 -0.03 0.22 -0.16 -0.23 0.14 7 6 -0.06 0.10 0.03 -0.01 0.01 0.05 -0.07 0.10 -0.05 8 1 0.05 -0.20 0.02 0.34 0.02 0.06 0.02 0.07 -0.02 9 1 -0.11 0.14 -0.29 -0.13 -0.01 -0.14 -0.15 0.05 -0.12 10 6 0.06 0.10 -0.03 -0.02 -0.01 0.05 0.07 0.10 0.05 11 1 -0.05 -0.20 -0.02 0.34 -0.02 0.06 -0.02 0.07 0.02 12 1 0.11 0.14 0.29 -0.13 0.01 -0.14 0.15 0.05 0.12 13 6 0.08 -0.03 0.03 -0.03 0.00 -0.11 0.09 -0.04 0.01 14 1 -0.05 -0.20 -0.04 0.32 -0.10 0.03 -0.02 0.12 -0.01 15 1 0.14 0.03 -0.09 -0.22 0.03 0.22 0.15 -0.23 -0.14 16 1 -0.05 -0.06 -0.49 0.00 0.00 -0.34 -0.01 -0.09 0.54 13 14 15 A A A Frequencies -- 995.0925 1027.9549 1071.7383 Red. masses -- 1.9148 2.1210 2.0042 Frc consts -- 1.1171 1.3205 1.3564 IR Inten -- 15.7852 9.1396 0.9146 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 2 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.02 -0.04 0.21 3 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 4 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 5 1 -0.04 -0.03 0.03 0.04 -0.17 0.01 -0.29 0.33 -0.06 6 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 7 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 8 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 9 1 0.41 0.30 -0.05 -0.35 -0.17 -0.09 -0.01 -0.04 0.13 10 6 0.05 -0.10 -0.02 0.06 0.01 0.03 0.02 0.02 0.12 11 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 12 1 0.41 -0.30 -0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 13 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 14 1 -0.04 0.03 0.03 -0.04 -0.17 -0.01 0.29 0.33 0.05 15 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 16 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.02 -0.04 -0.21 16 17 18 A A A Frequencies -- 1108.8768 1122.2658 1156.1827 Red. masses -- 1.1196 1.2314 1.1446 Frc consts -- 0.8111 0.9138 0.9015 IR Inten -- 4.2345 1.7866 0.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 -0.01 0.00 0.01 -0.03 0.03 -0.01 2 1 0.09 -0.06 0.11 0.14 -0.10 -0.01 -0.23 0.14 0.02 3 6 0.00 0.02 -0.05 0.01 0.00 -0.01 -0.03 -0.03 -0.01 4 6 -0.02 0.01 0.04 -0.04 -0.03 0.05 0.03 -0.05 -0.03 5 1 -0.09 0.46 -0.05 -0.09 -0.17 0.04 0.10 0.05 -0.01 6 1 0.03 -0.34 0.02 -0.02 0.37 -0.04 0.01 -0.48 0.07 7 6 0.01 0.01 0.00 0.07 0.02 -0.02 0.00 0.01 0.03 8 1 0.26 0.18 0.02 0.27 0.24 0.01 -0.17 -0.19 0.01 9 1 -0.13 -0.07 -0.01 -0.32 -0.22 0.03 0.28 0.16 0.02 10 6 0.01 -0.01 0.00 -0.07 0.02 0.02 0.00 -0.01 0.03 11 1 0.26 -0.18 0.02 -0.27 0.24 -0.01 -0.17 0.19 0.01 12 1 -0.13 0.07 -0.01 0.32 -0.22 -0.03 0.28 -0.16 0.02 13 6 -0.02 -0.01 0.04 0.04 -0.03 -0.05 0.03 0.05 -0.03 14 1 -0.08 -0.46 -0.05 0.09 -0.16 -0.04 0.10 -0.05 -0.01 15 1 0.03 0.35 0.02 0.02 0.37 0.04 0.01 0.48 0.07 16 1 0.09 0.06 0.11 -0.14 -0.10 0.01 -0.24 -0.15 0.02 19 20 21 A A A Frequencies -- 1168.7020 1184.3727 1193.3158 Red. masses -- 1.2400 1.4385 1.3882 Frc consts -- 0.9979 1.1889 1.1647 IR Inten -- 0.1102 1.4545 0.1893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 -0.01 2 1 -0.34 0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 -0.01 3 6 0.01 -0.02 0.01 0.00 0.00 0.02 0.02 0.04 -0.01 4 6 0.01 0.04 -0.02 -0.01 -0.03 -0.01 0.02 0.07 -0.05 5 1 -0.02 0.26 -0.04 0.07 0.49 -0.04 0.04 0.46 -0.08 6 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 -0.03 0.17 0.01 7 6 -0.05 -0.04 0.05 0.08 0.01 0.11 -0.03 -0.06 0.06 8 1 0.15 -0.04 0.06 0.22 -0.04 0.09 -0.36 -0.25 0.02 9 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 0.07 0.02 0.04 10 6 0.05 -0.04 -0.05 -0.08 0.01 -0.11 -0.03 0.06 0.06 11 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 -0.36 0.25 0.02 12 1 0.42 -0.23 0.07 -0.03 0.04 0.04 0.07 -0.02 0.04 13 6 -0.01 0.05 0.02 0.01 -0.03 0.01 0.02 -0.07 -0.05 14 1 0.02 0.26 0.04 -0.07 0.49 0.04 0.04 -0.46 -0.08 15 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 -0.03 -0.17 0.01 16 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 -0.01 22 23 24 A A A Frequencies -- 1225.9603 1268.2183 1269.7881 Red. masses -- 1.0650 1.0977 1.1224 Frc consts -- 0.9431 1.0402 1.0662 IR Inten -- 0.9951 58.5648 0.1544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 5 1 -0.03 0.23 -0.06 -0.48 -0.04 -0.19 0.43 0.04 0.17 6 1 -0.01 0.31 -0.03 -0.27 0.04 0.43 0.24 -0.04 -0.39 7 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 8 1 -0.43 -0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 9 1 -0.18 -0.10 -0.02 0.01 0.03 -0.07 -0.07 -0.02 -0.07 10 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.43 -0.20 0.06 -0.02 -0.06 0.00 0.11 0.03 0.00 12 1 0.18 -0.10 0.02 0.01 -0.03 -0.08 0.07 -0.03 0.06 13 6 -0.02 0.00 0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 14 1 0.02 0.23 0.06 -0.43 0.03 -0.17 -0.47 0.04 -0.19 15 1 0.01 0.31 0.03 -0.25 -0.03 0.39 -0.26 -0.04 0.43 16 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 25 26 27 A A A Frequencies -- 1283.4782 1289.0428 1293.3292 Red. masses -- 2.0708 1.1002 1.2389 Frc consts -- 2.0099 1.0771 1.2210 IR Inten -- 0.0339 19.3778 8.7892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 2 1 -0.38 0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 4 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 5 1 -0.07 0.04 -0.04 -0.07 -0.03 -0.02 -0.06 0.10 -0.04 6 1 -0.10 -0.09 0.13 -0.04 -0.02 0.07 -0.03 0.10 0.04 7 6 0.17 0.08 0.00 0.03 -0.04 0.04 0.00 0.08 -0.03 8 1 -0.33 -0.24 -0.05 -0.27 0.42 0.01 0.17 -0.47 -0.02 9 1 -0.09 -0.10 0.10 -0.04 0.10 -0.48 -0.11 -0.15 0.41 10 6 -0.17 0.08 0.00 -0.03 -0.04 -0.04 0.00 -0.08 -0.03 11 1 0.33 -0.24 0.05 0.27 0.41 -0.01 0.17 0.48 -0.02 12 1 0.09 -0.10 -0.10 0.04 0.10 0.47 -0.11 0.15 0.42 13 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 14 1 0.07 0.04 0.04 0.07 -0.02 0.02 -0.06 -0.10 -0.04 15 1 0.10 -0.09 -0.13 0.04 -0.02 -0.07 -0.03 -0.10 0.04 16 1 0.38 0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1308.2276 1323.8083 1344.8981 Red. masses -- 1.8240 1.2997 1.7434 Frc consts -- 1.8393 1.3420 1.8579 IR Inten -- 11.6703 3.9844 25.1916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 2 1 0.05 -0.06 -0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 3 6 0.01 0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 4 6 0.02 0.14 -0.01 0.01 0.07 -0.02 -0.02 0.16 -0.02 5 1 -0.05 -0.26 0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 6 1 0.01 -0.21 0.05 0.00 -0.32 0.06 -0.03 -0.39 0.09 7 6 -0.08 -0.08 -0.03 0.05 0.03 0.01 0.08 -0.01 0.01 8 1 0.37 -0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 9 1 0.28 0.04 0.34 -0.26 -0.15 -0.04 -0.24 -0.19 0.06 10 6 -0.08 0.08 -0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 11 1 0.37 0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 12 1 0.28 -0.04 0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 13 6 0.02 -0.14 -0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 14 1 -0.05 0.26 0.02 0.00 0.24 0.03 0.02 -0.30 -0.03 15 1 0.01 0.21 0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 16 1 0.05 0.06 -0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 31 32 33 A A A Frequencies -- 1354.4143 1800.7107 2663.6114 Red. masses -- 2.0081 9.2602 1.0776 Frc consts -- 2.1704 17.6913 4.5047 IR Inten -- 1.0706 0.6467 1.2764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 2 1 0.45 -0.24 -0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 3 6 -0.09 -0.14 0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 4 6 0.07 -0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 -0.04 5 1 0.03 0.07 -0.01 -0.04 0.11 -0.07 -0.16 0.05 0.38 6 1 0.05 0.13 -0.05 -0.03 0.19 0.06 0.29 0.03 0.18 7 6 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 8 1 0.18 0.11 0.01 -0.01 0.00 0.00 0.02 0.02 -0.36 9 1 0.31 0.18 0.00 -0.03 -0.02 0.01 0.14 -0.23 -0.06 10 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 11 1 0.18 -0.11 0.01 0.01 0.00 0.00 -0.02 0.02 0.36 12 1 0.31 -0.18 0.00 0.03 -0.02 -0.01 -0.14 -0.23 0.06 13 6 0.07 0.09 0.00 0.06 0.03 0.00 0.01 -0.01 0.04 14 1 0.03 -0.07 -0.01 0.04 0.11 0.07 0.15 0.05 -0.38 15 1 0.05 -0.13 -0.05 0.02 0.19 -0.06 -0.29 0.03 -0.18 16 1 0.45 0.24 -0.03 -0.10 0.23 0.00 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 2665.4967 2677.9368 2686.4948 Red. masses -- 1.0803 1.0862 1.0897 Frc consts -- 4.5222 4.5896 4.6338 IR Inten -- 26.7786 10.4021 77.3808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.05 -0.01 -0.01 -0.04 0.01 0.01 0.02 5 1 0.18 -0.06 -0.44 -0.12 0.03 0.28 0.08 -0.02 -0.17 6 1 -0.35 -0.03 -0.22 0.28 0.03 0.17 -0.21 -0.02 -0.13 7 6 0.01 -0.01 -0.02 0.01 -0.02 -0.04 -0.02 0.03 0.04 8 1 -0.01 -0.01 0.23 -0.02 -0.03 0.39 0.02 0.03 -0.39 9 1 -0.10 0.17 0.04 -0.18 0.30 0.08 0.25 -0.42 -0.11 10 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.04 11 1 -0.01 0.01 0.24 0.02 -0.03 -0.40 0.02 -0.03 -0.39 12 1 -0.10 -0.17 0.04 0.18 0.31 -0.08 0.25 0.41 -0.11 13 6 0.01 -0.01 0.05 0.01 -0.01 0.04 0.01 -0.01 0.02 14 1 0.18 0.06 -0.44 0.12 0.04 -0.29 0.07 0.02 -0.17 15 1 -0.35 0.03 -0.22 -0.28 0.03 -0.18 -0.20 0.02 -0.13 16 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 2738.5092 2739.9630 2743.7024 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6279 4.6400 4.6336 IR Inten -- 58.3948 2.5967 25.2783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.03 0.05 0.00 0.06 0.10 0.00 0.02 0.03 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 5 1 -0.14 0.05 0.42 -0.16 0.06 0.47 0.01 0.00 -0.03 6 1 -0.39 -0.05 -0.28 -0.43 -0.05 -0.31 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 8 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.44 9 1 -0.05 0.09 0.03 -0.02 0.04 0.01 -0.26 0.42 0.14 10 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 11 1 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.04 0.00 0.48 12 1 -0.05 -0.09 0.03 0.02 0.03 -0.01 0.27 0.45 -0.15 13 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 14 1 -0.16 -0.06 0.47 0.14 0.05 -0.42 -0.02 0.00 0.04 15 1 -0.43 0.05 -0.31 0.39 -0.04 0.28 0.00 0.00 0.00 16 1 0.04 -0.06 0.00 -0.06 0.08 0.00 -0.01 0.02 0.00 40 41 42 A A A Frequencies -- 2746.0004 2747.7455 2759.7794 Red. masses -- 1.0663 1.0552 1.0771 Frc consts -- 4.7371 4.6941 4.8333 IR Inten -- 82.2005 25.9773 49.0182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 2 1 0.36 0.57 -0.03 -0.12 -0.19 0.01 0.36 0.58 -0.03 3 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 6 1 0.04 0.00 0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 7 6 -0.01 0.01 -0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 8 1 -0.01 0.00 0.19 -0.04 -0.01 0.52 0.00 0.00 0.02 9 1 0.08 -0.13 -0.05 0.22 -0.36 -0.13 0.01 -0.02 -0.01 10 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 11 1 -0.01 0.00 0.16 -0.04 0.01 0.49 0.00 0.00 -0.02 12 1 0.07 0.11 -0.04 0.20 0.33 -0.12 -0.01 -0.02 0.01 13 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 14 1 0.00 0.00 0.01 -0.04 -0.01 0.10 -0.02 -0.01 0.06 15 1 0.04 0.00 0.02 -0.04 0.00 -0.03 -0.08 0.01 -0.05 16 1 0.35 -0.56 -0.02 -0.12 0.18 0.01 -0.38 0.60 0.03 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.03784 397.41480 709.14035 X 1.00000 0.00062 -0.00247 Y -0.00062 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22612 0.21794 0.12214 Rotational constants (GHZ): 4.71165 4.54120 2.54497 Zero-point vibrational energy 356544.3 (Joules/Mol) 85.21614 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.16 350.99 494.21 675.55 690.76 (Kelvin) 967.17 1099.04 1160.04 1321.74 1336.78 1355.95 1382.15 1431.71 1479.00 1541.99 1595.42 1614.69 1663.49 1681.50 1704.05 1716.91 1763.88 1824.68 1826.94 1846.64 1854.64 1860.81 1882.25 1904.66 1935.01 1948.70 2590.82 3832.34 3835.05 3852.95 3865.26 3940.10 3942.19 3947.57 3950.88 3953.39 3970.70 Zero-point correction= 0.135801 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.106837 Sum of electronic and zero-point Energies= 0.129616 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.904 74.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.942 9.621 Vibration 1 0.609 1.933 3.106 Vibration 2 0.659 1.773 1.774 Vibration 3 0.722 1.588 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.722263D-49 -49.141304 -113.152035 Total V=0 0.210130D+14 13.322489 30.676164 Vib (Bot) 0.210108D-61 -61.677557 -142.017824 Vib (Bot) 1 0.170795D+01 0.232474 0.535292 Vib (Bot) 2 0.802305D+00 -0.095661 -0.220267 Vib (Bot) 3 0.539376D+00 -0.268108 -0.617342 Vib (Bot) 4 0.359383D+00 -0.444443 -1.023367 Vib (Bot) 5 0.348328D+00 -0.458012 -1.054611 Vib (V=0) 0.611274D+01 0.786236 1.810376 Vib (V=0) 1 0.227963D+01 0.357864 0.824013 Vib (V=0) 2 0.144535D+01 0.159974 0.368354 Vib (V=0) 3 0.123548D+01 0.091835 0.211457 Vib (V=0) 4 0.111576D+01 0.047569 0.109533 Vib (V=0) 5 0.110937D+01 0.045077 0.103793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117613D+06 5.070455 11.675155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070643 0.000094522 -0.000065120 2 1 -0.000013140 0.000003120 0.000006446 3 6 -0.000101540 -0.000133733 0.000030590 4 6 -0.000054464 -0.000071021 0.000040137 5 1 -0.000009865 0.000026844 0.000018229 6 1 0.000061243 0.000030869 -0.000007774 7 6 0.000017836 0.000030694 0.000021668 8 1 0.000021183 -0.000003475 -0.000020865 9 1 -0.000000301 0.000009371 0.000007594 10 6 -0.000034492 -0.000029601 0.000007976 11 1 0.000023515 -0.000038580 -0.000023710 12 1 -0.000006674 0.000000214 -0.000004425 13 6 0.000019680 0.000089376 0.000058664 14 1 0.000021392 -0.000003744 -0.000003872 15 1 -0.000029173 -0.000062270 -0.000033866 16 1 0.000014157 0.000057414 -0.000031670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133733 RMS 0.000044089 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090731 RMS 0.000020687 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00117 0.00303 0.00701 0.01599 0.01692 Eigenvalues --- 0.02777 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03962 0.04499 0.05967 0.06621 Eigenvalues --- 0.06830 0.07625 0.07642 0.07830 0.09213 Eigenvalues --- 0.09505 0.10804 0.10838 0.14156 0.15159 Eigenvalues --- 0.15897 0.24479 0.24780 0.25341 0.25394 Eigenvalues --- 0.25456 0.25485 0.25958 0.27120 0.27345 Eigenvalues --- 0.27980 0.32122 0.36332 0.36523 0.38206 Eigenvalues --- 0.43750 0.71666 Angle between quadratic step and forces= 76.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066507 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R2 2.52668 -0.00009 0.00000 -0.00019 -0.00019 2.52649 R3 2.83598 0.00005 0.00000 0.00020 0.00020 2.83618 R4 2.83612 0.00003 0.00000 0.00006 0.00006 2.83618 R5 2.05671 0.00006 0.00000 0.00027 0.00027 2.05698 R6 2.09847 0.00003 0.00000 0.00004 0.00004 2.09851 R7 2.09379 -0.00005 0.00000 -0.00021 -0.00021 2.09358 R8 2.90476 0.00001 0.00000 0.00005 0.00005 2.90481 R9 2.09190 0.00003 0.00000 0.00012 0.00012 2.09202 R10 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R11 2.90018 -0.00006 0.00000 -0.00018 -0.00018 2.90000 R12 2.09220 -0.00005 0.00000 -0.00018 -0.00018 2.09202 R13 2.08761 -0.00001 0.00000 0.00004 0.00004 2.08765 R14 2.90479 0.00000 0.00000 0.00002 0.00002 2.90481 R15 2.09841 0.00002 0.00000 0.00010 0.00010 2.09851 R16 2.09387 -0.00007 0.00000 -0.00029 -0.00029 2.09358 A1 2.12321 0.00001 0.00000 0.00019 0.00019 2.12340 A2 2.00588 0.00000 0.00000 -0.00006 -0.00006 2.00583 A3 2.15398 -0.00001 0.00000 -0.00013 -0.00013 2.15385 A4 2.15366 0.00001 0.00000 0.00019 0.00019 2.15385 A5 2.12323 0.00002 0.00000 0.00017 0.00017 2.12340 A6 2.00617 -0.00003 0.00000 -0.00035 -0.00034 2.00583 A7 1.89564 0.00000 0.00000 -0.00011 -0.00011 1.89553 A8 1.92068 0.00000 0.00000 -0.00015 -0.00015 1.92053 A9 1.96379 0.00000 0.00000 -0.00006 -0.00006 1.96373 A10 1.84847 0.00002 0.00000 0.00054 0.00054 1.84901 A11 1.91667 0.00001 0.00000 0.00017 0.00017 1.91684 A12 1.91496 -0.00002 0.00000 -0.00036 -0.00036 1.91460 A13 1.91184 0.00000 0.00000 -0.00001 -0.00001 1.91183 A14 1.92156 0.00001 0.00000 -0.00009 -0.00009 1.92148 A15 1.93499 0.00000 0.00000 0.00022 0.00022 1.93521 A16 1.85588 0.00000 0.00000 0.00012 0.00012 1.85599 A17 1.91318 -0.00001 0.00000 -0.00016 -0.00016 1.91302 A18 1.92474 -0.00001 0.00000 -0.00009 -0.00009 1.92465 A19 1.91303 -0.00001 0.00000 -0.00001 -0.00001 1.91302 A20 1.92476 0.00000 0.00000 -0.00011 -0.00011 1.92465 A21 1.93498 0.00000 0.00000 0.00023 0.00023 1.93521 A22 1.85614 0.00000 0.00000 -0.00015 -0.00015 1.85599 A23 1.91164 0.00001 0.00000 0.00020 0.00020 1.91183 A24 1.92165 0.00000 0.00000 -0.00018 -0.00018 1.92148 A25 1.96344 0.00001 0.00000 0.00030 0.00030 1.96373 A26 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A27 1.92065 -0.00001 0.00000 -0.00012 -0.00012 1.92053 A28 1.91704 -0.00001 0.00000 -0.00019 -0.00019 1.91684 A29 1.91446 0.00001 0.00000 0.00014 0.00014 1.91460 A30 1.84918 -0.00001 0.00000 -0.00017 -0.00017 1.84901 D1 -3.13244 0.00000 0.00000 -0.00053 -0.00053 -3.13297 D2 -0.00840 0.00000 0.00000 -0.00007 -0.00007 -0.00846 D3 0.02616 0.00000 0.00000 -0.00046 -0.00046 0.02570 D4 -3.13298 0.00001 0.00000 0.00000 0.00001 -3.13297 D5 -1.27746 0.00000 0.00000 -0.00022 -0.00022 -1.27768 D6 0.73870 0.00002 0.00000 0.00028 0.00028 0.73898 D7 2.88003 0.00000 0.00000 -0.00032 -0.00032 2.87970 D8 1.84817 0.00000 0.00000 -0.00029 -0.00029 1.84788 D9 -2.41886 0.00002 0.00000 0.00022 0.00022 -2.41864 D10 -0.27754 0.00000 0.00000 -0.00039 -0.00039 -0.27792 D11 -0.27935 0.00001 0.00000 0.00142 0.00142 -0.27793 D12 1.84649 0.00000 0.00000 0.00138 0.00138 1.84787 D13 -2.41978 0.00000 0.00000 0.00113 0.00113 -2.41865 D14 2.87871 0.00001 0.00000 0.00098 0.00098 2.87970 D15 -1.27863 0.00000 0.00000 0.00094 0.00094 -1.27769 D16 0.73829 -0.00001 0.00000 0.00069 0.00069 0.73898 D17 -1.34223 0.00001 0.00000 0.00035 0.00035 -1.34187 D18 2.90605 0.00000 0.00000 0.00027 0.00027 2.90631 D19 0.77138 0.00001 0.00000 0.00029 0.00029 0.77168 D20 2.82724 0.00001 0.00000 0.00041 0.00041 2.82766 D21 0.79233 0.00000 0.00000 0.00032 0.00032 0.79265 D22 -1.34233 0.00001 0.00000 0.00035 0.00035 -1.34198 D23 0.80231 0.00000 0.00000 -0.00013 -0.00013 0.80218 D24 -1.23260 -0.00001 0.00000 -0.00022 -0.00022 -1.23282 D25 2.91592 -0.00001 0.00000 -0.00019 -0.00019 2.91573 D26 1.07649 0.00001 0.00000 0.00110 0.00110 1.07758 D27 3.11428 0.00000 0.00000 0.00085 0.00085 3.11513 D28 -1.03597 0.00001 0.00000 0.00071 0.00071 -1.03527 D29 -3.09387 0.00001 0.00000 0.00112 0.00112 -3.09275 D30 -1.05608 0.00000 0.00000 0.00087 0.00087 -1.05520 D31 1.07685 0.00001 0.00000 0.00073 0.00073 1.07758 D32 -1.05632 0.00001 0.00000 0.00112 0.00112 -1.05520 D33 0.98147 0.00000 0.00000 0.00087 0.00087 0.98234 D34 3.11440 0.00000 0.00000 0.00073 0.00073 3.11513 D35 0.77319 -0.00001 0.00000 -0.00151 -0.00151 0.77168 D36 -1.34038 -0.00001 0.00000 -0.00159 -0.00159 -1.34197 D37 2.91709 0.00000 0.00000 -0.00136 -0.00136 2.91573 D38 -1.34009 0.00000 0.00000 -0.00177 -0.00177 -1.34187 D39 2.82952 0.00000 0.00000 -0.00186 -0.00186 2.82766 D40 0.80381 0.00000 0.00000 -0.00162 -0.00162 0.80219 D41 2.90793 0.00000 0.00000 -0.00161 -0.00161 2.90632 D42 0.79435 -0.00001 0.00000 -0.00169 -0.00169 0.79266 D43 -1.23136 0.00000 0.00000 -0.00146 -0.00146 -1.23282 Item Value Threshold Converged? 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 16:53:59 2017.