Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12704. 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 10-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.53633 -1.20203 0.066 H 0.7034 -1.27422 -1.02657 H 0.88201 -2.16292 0.4901 C -0.77101 -1.21393 -0.17539 H -1.14292 -1.8774 0.62721 H -1.12621 -1.65793 -1.12593 C -0.64131 1.17921 -0.40678 H -1.25877 1.99302 -0.77036 C 0.66954 1.301 -0.16981 H 1.21903 2.22322 -0.32244 C 1.41463 -0.06527 0.62103 H 1.59116 -0.22858 1.70557 C -1.41461 0.17584 -0.0141 H -1.42374 0.45801 1.06031 H -2.47447 0.13242 -0.32709 H 2.41068 -0.09811 0.1415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1076 estimate D2E/DX2 ! ! R2 R(1,3) 1.1057 estimate D2E/DX2 ! ! R3 R(1,4) 1.3295 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.1057 estimate D2E/DX2 ! ! R6 R(4,6) 1.1076 estimate D2E/DX2 ! ! R7 R(4,13) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.0843 estimate D2E/DX2 ! ! R9 R(7,9) 1.3377 estimate D2E/DX2 ! ! R10 R(7,13) 1.3263 estimate D2E/DX2 ! ! R11 R(9,10) 1.0843 estimate D2E/DX2 ! ! R12 R(9,11) 1.7456 estimate D2E/DX2 ! ! R13 R(11,12) 1.1109 estimate D2E/DX2 ! ! R14 R(11,16) 1.106 estimate D2E/DX2 ! ! R15 R(13,14) 1.1109 estimate D2E/DX2 ! ! R16 R(13,15) 1.106 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9345 estimate D2E/DX2 ! ! A2 A(2,1,4) 88.203 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.5177 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.6706 estimate D2E/DX2 ! ! A5 A(3,1,11) 108.9608 estimate D2E/DX2 ! ! A6 A(4,1,11) 129.261 estimate D2E/DX2 ! ! A7 A(1,4,5) 101.7898 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.3427 estimate D2E/DX2 ! ! A9 A(1,4,13) 112.5726 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9341 estimate D2E/DX2 ! ! A11 A(5,4,13) 108.9589 estimate D2E/DX2 ! ! A12 A(6,4,13) 108.5183 estimate D2E/DX2 ! ! A13 A(8,7,9) 123.3057 estimate D2E/DX2 ! ! A14 A(8,7,13) 109.5762 estimate D2E/DX2 ! ! A15 A(9,7,13) 126.0024 estimate D2E/DX2 ! ! A16 A(7,9,10) 123.3064 estimate D2E/DX2 ! ! A17 A(7,9,11) 115.2943 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.8733 estimate D2E/DX2 ! ! A19 A(1,11,9) 99.8474 estimate D2E/DX2 ! ! A20 A(1,11,12) 109.51 estimate D2E/DX2 ! ! A21 A(1,11,16) 109.5994 estimate D2E/DX2 ! ! A22 A(9,11,12) 128.6956 estimate D2E/DX2 ! ! A23 A(9,11,16) 102.1939 estimate D2E/DX2 ! ! A24 A(12,11,16) 106.0112 estimate D2E/DX2 ! ! A25 A(4,13,7) 114.0822 estimate D2E/DX2 ! ! A26 A(4,13,14) 109.5085 estimate D2E/DX2 ! ! A27 A(4,13,15) 109.5982 estimate D2E/DX2 ! ! A28 A(7,13,14) 95.6808 estimate D2E/DX2 ! ! A29 A(7,13,15) 120.3098 estimate D2E/DX2 ! ! A30 A(14,13,15) 106.0106 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 138.6075 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 23.0616 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -104.8929 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 32.1623 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -83.3835 estimate D2E/DX2 ! ! D6 D(3,1,4,13) 148.662 estimate D2E/DX2 ! ! D7 D(11,1,4,5) -108.7645 estimate D2E/DX2 ! ! D8 D(11,1,4,6) 135.6896 estimate D2E/DX2 ! ! D9 D(11,1,4,13) 7.7351 estimate D2E/DX2 ! ! D10 D(2,1,11,9) 65.6097 estimate D2E/DX2 ! ! D11 D(2,1,11,12) -157.1096 estimate D2E/DX2 ! ! D12 D(2,1,11,16) -41.2106 estimate D2E/DX2 ! ! D13 D(3,1,11,9) -179.4792 estimate D2E/DX2 ! ! D14 D(3,1,11,12) -42.1985 estimate D2E/DX2 ! ! D15 D(3,1,11,16) 73.7005 estimate D2E/DX2 ! ! D16 D(4,1,11,9) -37.7493 estimate D2E/DX2 ! ! D17 D(4,1,11,12) 99.5314 estimate D2E/DX2 ! ! D18 D(4,1,11,16) -144.5695 estimate D2E/DX2 ! ! D19 D(1,4,13,7) 35.8863 estimate D2E/DX2 ! ! D20 D(1,4,13,14) -69.9789 estimate D2E/DX2 ! ! D21 D(1,4,13,15) 174.1244 estimate D2E/DX2 ! ! D22 D(5,4,13,7) 148.0199 estimate D2E/DX2 ! ! D23 D(5,4,13,14) 42.1547 estimate D2E/DX2 ! ! D24 D(5,4,13,15) -73.742 estimate D2E/DX2 ! ! D25 D(6,4,13,7) -97.0702 estimate D2E/DX2 ! ! D26 D(6,4,13,14) 157.0647 estimate D2E/DX2 ! ! D27 D(6,4,13,15) 41.1679 estimate D2E/DX2 ! ! D28 D(8,7,9,10) 0.0002 estimate D2E/DX2 ! ! D29 D(8,7,9,11) 171.73 estimate D2E/DX2 ! ! D30 D(13,7,9,10) -166.6457 estimate D2E/DX2 ! ! D31 D(13,7,9,11) 5.0841 estimate D2E/DX2 ! ! D32 D(8,7,13,4) 149.8001 estimate D2E/DX2 ! ! D33 D(8,7,13,14) -95.8663 estimate D2E/DX2 ! ! D34 D(8,7,13,15) 16.4187 estimate D2E/DX2 ! ! D35 D(9,7,13,4) -42.0221 estimate D2E/DX2 ! ! D36 D(9,7,13,14) 72.3116 estimate D2E/DX2 ! ! D37 D(9,7,13,15) -175.4034 estimate D2E/DX2 ! ! D38 D(7,9,11,1) 31.07 estimate D2E/DX2 ! ! D39 D(7,9,11,12) -93.914 estimate D2E/DX2 ! ! D40 D(7,9,11,16) 143.765 estimate D2E/DX2 ! ! D41 D(10,9,11,1) -156.9814 estimate D2E/DX2 ! ! D42 D(10,9,11,12) 78.0346 estimate D2E/DX2 ! ! D43 D(10,9,11,16) -44.2864 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 0.536334 -1.202028 0.065997 2 1 0 0.703401 -1.274224 -1.026566 3 1 0 0.882014 -2.162918 0.490104 4 6 0 -0.771012 -1.213933 -0.175392 5 1 0 -1.142919 -1.877401 0.627211 6 1 0 -1.126206 -1.657925 -1.125930 7 6 0 -0.641313 1.179215 -0.406777 8 1 0 -1.258772 1.993020 -0.770359 9 6 0 0.669541 1.301004 -0.169814 10 1 0 1.219034 2.223223 -0.322440 11 6 0 1.414628 -0.065267 0.621031 12 1 0 1.591157 -0.228578 1.705565 13 6 0 -1.414614 0.175840 -0.014095 14 1 0 -1.423735 0.458006 1.060314 15 1 0 -2.474473 0.132420 -0.327085 16 1 0 2.410677 -0.098115 0.141497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107618 0.000000 3 H 1.105745 1.766909 0.000000 4 C 1.329498 1.703533 2.018899 0.000000 5 H 1.894989 2.551019 2.049555 1.105747 0.000000 6 H 2.095846 1.872047 2.626696 1.107616 1.766904 7 C 2.698274 2.865616 3.780843 2.407803 3.265523 8 H 3.759020 3.819771 4.841855 3.297945 4.116647 9 C 2.517642 2.714216 3.532619 2.898298 3.744666 10 H 3.514158 3.604692 4.473482 3.974411 4.826570 11 C 1.540029 2.163792 2.168170 2.594368 3.134473 12 H 2.179092 3.057127 2.392050 3.176282 3.369962 13 C 2.389798 2.759307 3.316400 1.540036 2.168154 14 H 2.754315 3.446795 3.537070 2.179082 2.391770 15 H 3.316659 3.544969 4.147575 2.176570 2.592893 16 H 2.176577 2.379579 2.592634 3.386534 4.003727 6 7 8 9 10 6 H 0.000000 7 C 2.966760 0.000000 8 H 3.670614 1.084310 0.000000 9 C 3.590839 1.337655 2.134932 0.000000 10 H 4.605329 2.134936 2.528467 1.084308 0.000000 11 C 3.470485 2.613813 3.649601 1.745648 2.483059 12 H 4.176656 3.380502 4.380388 2.589603 3.203531 13 C 2.163805 1.326256 1.974428 2.373593 3.350067 14 H 3.057016 1.812369 2.394754 2.570149 3.465866 15 H 2.379351 2.112488 2.266330 3.357849 4.244228 16 H 4.068036 3.353627 4.320785 2.255217 2.650257 11 12 13 14 15 11 C 0.000000 12 H 1.110877 0.000000 13 C 2.909662 3.486466 0.000000 14 H 2.919434 3.158690 1.110880 0.000000 15 H 4.007881 4.559752 1.105961 1.770574 0.000000 16 H 1.105959 1.770577 3.838243 3.981986 4.912984 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 0.993683 -0.831219 -0.170664 2 1 0 0.918987 -0.823845 -1.275736 3 1 0 1.781092 -1.567479 0.075467 4 6 0 -0.217877 -1.377439 -0.134202 5 1 0 -0.098805 -2.138504 0.659069 6 1 0 -0.575406 -1.924008 -1.028768 7 6 0 -1.109374 0.859181 -0.151042 8 1 0 -2.065531 1.349540 -0.296089 9 6 0 0.060508 1.507067 -0.181736 10 1 0 0.145810 2.574184 -0.354102 11 6 0 1.448514 0.563430 0.298134 12 1 0 1.920224 0.482296 1.300608 13 6 0 -1.305726 -0.374797 0.293590 14 1 0 -1.178629 -0.125810 1.368721 15 1 0 -2.301511 -0.847910 0.205690 16 1 0 2.235393 0.944195 -0.379350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8177669 4.6955326 2.6380970 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.877789548169 -1.570775842746 -0.322508177795 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 1.736633237206 -1.556840533843 -2.410790921174 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.365776062666 -2.962105135664 0.142612267248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -0.411728226824 -2.602981939382 -0.253604227877 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.186714629486 -4.041186369110 1.245460034008 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 12 - 12 -1.087359504803 -3.635847780080 -1.944089452078 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 13 - 16 -2.096412187802 1.623616758978 -0.285427356268 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 17 - 17 -3.903288001747 2.550260642934 -0.559527188596 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 C9 Shell 9 SP 6 bf 18 - 21 0.114343442006 2.847944276243 -0.343430693430 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 H10 Shell 10 S 6 bf 22 - 22 0.275540736764 4.864502411995 -0.669156712986 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 C11 Shell 11 SP 6 bf 23 - 26 2.737295550667 1.064728516472 0.563392015618 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 H12 Shell 12 S 6 bf 27 - 27 3.628697642900 0.911406804358 2.457793494724 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 -2.467464029233 -0.708264433110 0.554805112464 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 -2.227286446630 -0.237746154384 2.586508685188 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 -4.349224742586 -1.602317285134 0.388698179720 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 4.224281063819 1.784269380201 -0.716868422336 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 148.2049204595 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=895124. 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) = 0.145442075581 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 1.0068 ********************************************************************** 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 -- -1.13837 -1.00717 -0.92279 -0.81688 -0.73596 Alpha occ. eigenvalues -- -0.63467 -0.62073 -0.60602 -0.52401 -0.50957 Alpha occ. eigenvalues -- -0.48723 -0.47935 -0.45518 -0.44319 -0.37504 Alpha occ. eigenvalues -- -0.36908 -0.33783 Alpha virt. eigenvalues -- 0.05492 0.11361 0.14593 0.16861 0.17993 Alpha virt. eigenvalues -- 0.19414 0.20371 0.21157 0.21638 0.22813 Alpha virt. eigenvalues -- 0.23031 0.23201 0.23764 0.24084 0.24319 Alpha virt. eigenvalues -- 0.25263 0.26171 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13837 -1.00717 -0.92279 -0.81688 -0.73596 1 1 C 1S 0.40178 -0.40767 0.15914 -0.00938 0.33027 2 1PX -0.13061 0.03022 0.15651 0.15936 0.14852 3 1PY -0.01597 0.07980 0.18471 0.20322 -0.07846 4 1PZ -0.00634 0.02436 0.01973 0.09031 -0.08577 5 2 H 1S 0.19156 -0.19224 0.05826 -0.05782 0.18342 6 3 H 1S 0.14218 -0.19241 0.07093 0.00065 0.22631 7 4 C 1S 0.45103 -0.27376 -0.28557 -0.17573 -0.26725 8 1PX 0.05460 -0.19757 0.11580 -0.13333 0.27389 9 1PY 0.10390 0.04882 0.03987 0.09119 0.08434 10 1PZ 0.01160 0.03373 -0.02422 0.07657 -0.07967 11 5 H 1S 0.17445 -0.13370 -0.14212 -0.08472 -0.17176 12 6 H 1S 0.16696 -0.11487 -0.14441 -0.11010 -0.15938 13 7 C 1S 0.34431 0.48443 0.14589 -0.17433 0.23541 14 1PX 0.04960 -0.01484 0.16919 -0.17072 -0.22932 15 1PY -0.11003 -0.03708 0.18599 -0.27154 -0.04773 16 1PZ 0.04600 0.05768 -0.03426 0.09281 0.01085 17 8 H 1S 0.11190 0.21252 0.03922 -0.07380 0.20828 18 9 C 1S 0.19697 0.22624 0.42499 -0.34158 -0.31510 19 1PX -0.05925 -0.16433 0.00762 0.21087 -0.15267 20 1PY -0.09966 -0.03863 -0.03551 -0.07541 -0.08990 21 1PZ 0.01675 0.01323 0.01164 0.05333 -0.01268 22 10 H 1S 0.04799 0.08004 0.18485 -0.19434 -0.21561 23 11 C 1S 0.18546 -0.13405 0.48200 0.42200 -0.18966 24 1PX -0.06408 -0.03124 -0.00805 0.13469 0.01551 25 1PY -0.06697 0.09770 -0.00274 -0.05073 -0.21655 26 1PZ -0.03257 0.02291 -0.04510 0.03362 -0.03180 27 12 H 1S 0.06459 -0.06053 0.20194 0.24339 -0.09901 28 13 C 1S 0.41180 0.32899 -0.28562 0.31144 -0.06931 29 1PX 0.10193 -0.05903 0.02410 -0.10257 -0.10023 30 1PY 0.04164 0.20484 0.12213 -0.00827 0.31038 31 1PZ -0.03772 -0.00416 -0.00329 0.07237 -0.03424 32 14 H 1S 0.17817 0.15929 -0.10588 0.16558 -0.02682 33 15 H 1S 0.13671 0.12861 -0.16269 0.18495 -0.05897 34 16 H 1S 0.06562 -0.06382 0.23585 0.22628 -0.11878 6 7 8 9 10 O O O O O Eigenvalues -- -0.63467 -0.62073 -0.60602 -0.52401 -0.50957 1 1 C 1S 0.09295 0.09855 0.14847 -0.10421 -0.07163 2 1PX -0.15976 0.12101 0.16723 -0.26885 0.37267 3 1PY 0.17235 -0.18928 -0.03536 -0.21279 -0.11910 4 1PZ -0.03482 0.35305 -0.24388 -0.17688 -0.18369 5 2 H 1S 0.05570 -0.21605 0.22489 0.07015 0.10662 6 3 H 1S -0.11115 0.23940 0.12494 -0.12548 0.18819 7 4 C 1S -0.11253 -0.05913 -0.16915 0.02557 -0.05929 8 1PX 0.05976 0.16967 -0.01278 0.30831 -0.17900 9 1PY 0.36065 -0.09311 0.04636 -0.08907 -0.37148 10 1PZ 0.06136 0.43530 -0.12367 -0.09693 -0.15317 11 5 H 1S -0.18909 0.23502 -0.15619 0.01807 0.07827 12 6 H 1S -0.21430 -0.26466 -0.02265 0.02274 0.23497 13 7 C 1S -0.14833 -0.06753 -0.20832 -0.02364 0.02803 14 1PX 0.36421 0.03603 -0.06292 -0.16629 0.34722 15 1PY -0.21216 0.13805 0.01541 -0.16087 0.02289 16 1PZ 0.11122 0.14536 0.01206 0.25844 0.16291 17 8 H 1S -0.35369 -0.02663 -0.05723 0.00463 -0.22196 18 9 C 1S 0.07024 0.07710 0.21418 -0.00423 0.01291 19 1PX 0.05408 -0.06750 0.16823 0.24099 -0.19172 20 1PY -0.19373 0.13719 0.32176 0.13441 -0.28147 21 1PZ 0.04816 0.06579 -0.07222 0.13154 0.09243 22 10 H 1S -0.08530 0.11389 0.34096 0.09709 -0.22454 23 11 C 1S -0.11937 -0.07241 -0.13470 0.03876 -0.03113 24 1PX -0.27777 -0.03240 -0.04923 0.09022 0.10289 25 1PY -0.06673 -0.10070 0.03056 0.36513 0.05610 26 1PZ -0.10071 0.16692 -0.22095 -0.00481 -0.10640 27 12 H 1S -0.18801 0.06058 -0.21122 0.03155 -0.05789 28 13 C 1S 0.08667 0.03498 0.19164 -0.05098 0.00057 29 1PX 0.27332 -0.01152 -0.31365 0.06441 -0.01127 30 1PY 0.04434 -0.01411 -0.15481 0.40179 0.07190 31 1PZ 0.09926 0.36219 0.11781 0.24131 0.23289 32 14 H 1S 0.12089 0.24857 0.11926 0.19847 0.17694 33 15 H 1S -0.13677 0.00655 0.31543 -0.21169 -0.02412 34 16 H 1S -0.16397 -0.13983 0.01291 0.16538 0.09666 11 12 13 14 15 O O O O O Eigenvalues -- -0.48723 -0.47935 -0.45518 -0.44319 -0.37504 1 1 C 1S 0.00737 0.01279 -0.01470 0.03098 -0.00830 2 1PX 0.03795 -0.23589 0.09306 0.22578 0.18151 3 1PY -0.17282 0.23932 -0.08777 0.35553 -0.27323 4 1PZ 0.00426 -0.18619 -0.11299 0.08498 -0.05311 5 2 H 1S 0.01768 0.15529 0.06957 -0.02349 0.02762 6 3 H 1S 0.11104 -0.27845 0.06947 -0.02185 0.26667 7 4 C 1S -0.04120 0.02626 0.03556 0.05335 -0.00089 8 1PX -0.01151 0.04493 -0.20007 -0.27236 -0.24187 9 1PY 0.07783 0.08311 0.29047 -0.17994 0.22432 10 1PZ -0.32505 -0.12481 0.04302 -0.11638 0.01115 11 5 H 1S -0.23475 -0.10423 -0.12509 0.04849 -0.14145 12 6 H 1S 0.15219 0.05446 -0.07331 0.25200 -0.04107 13 7 C 1S -0.04873 -0.03700 0.01351 -0.01938 0.00294 14 1PX 0.13057 -0.05982 0.02603 -0.23943 -0.20529 15 1PY -0.13190 0.46552 0.04317 -0.06815 0.19236 16 1PZ 0.09086 0.08130 -0.03580 0.15751 0.02367 17 8 H 1S -0.17479 0.18324 -0.00233 0.10723 0.25803 18 9 C 1S 0.06088 -0.08584 -0.12350 -0.02331 0.04841 19 1PX -0.05964 -0.20144 -0.26348 0.15812 0.28125 20 1PY 0.13787 -0.05295 0.29797 0.23238 -0.18354 21 1PZ 0.09193 0.10897 -0.15471 0.06682 0.24121 22 10 H 1S 0.12298 -0.12649 0.15242 0.17830 -0.14382 23 11 C 1S -0.02171 0.05673 -0.10994 0.02098 0.02790 24 1PX -0.01149 -0.02238 0.49537 -0.24401 -0.25782 25 1PY -0.04669 -0.12375 -0.05127 -0.33061 0.36596 26 1PZ 0.59683 0.14394 -0.03204 -0.05473 0.06424 27 12 H 1S 0.39952 0.12664 0.06288 -0.09342 -0.02551 28 13 C 1S 0.05845 -0.06598 0.07672 -0.05427 0.00639 29 1PX -0.03904 -0.08839 0.43252 0.24877 0.24931 30 1PY 0.06622 -0.22613 -0.09297 0.18012 -0.25028 31 1PZ -0.11043 0.42233 0.05949 0.08925 0.00833 32 14 H 1S -0.03770 0.24770 0.10186 0.09384 0.00605 33 15 H 1S 0.04538 0.07259 -0.24248 -0.27983 -0.10596 34 16 H 1S -0.30836 -0.08382 0.22001 -0.19181 -0.06761 16 17 18 19 20 O O V V V Eigenvalues -- -0.36908 -0.33783 0.05492 0.11361 0.14593 1 1 C 1S 0.03945 0.02919 -0.01236 0.07299 -0.11211 2 1PX -0.10388 -0.00902 -0.02014 -0.02567 0.09383 3 1PY -0.10625 0.06716 -0.03588 0.12478 -0.18025 4 1PZ 0.51525 -0.05662 -0.00988 0.06971 -0.14035 5 2 H 1S -0.39387 0.04500 0.00366 0.04865 -0.12142 6 3 H 1S 0.12082 -0.04486 0.02144 0.11202 -0.11284 7 4 C 1S 0.06967 0.03117 0.04981 -0.00275 -0.11321 8 1PX 0.10643 -0.04354 -0.09290 -0.12630 0.41508 9 1PY 0.16849 0.05295 0.07377 0.05048 -0.32768 10 1PZ -0.40007 0.12644 0.03538 0.04504 -0.17607 11 5 H 1S -0.31837 0.06338 -0.00902 0.02194 -0.06177 12 6 H 1S 0.24038 -0.09369 -0.01244 0.04257 -0.12218 13 7 C 1S -0.02721 0.00793 -0.02343 -0.00087 0.03133 14 1PX 0.02129 0.01393 -0.05054 -0.03964 0.00246 15 1PY 0.10924 0.09100 0.16672 0.08458 -0.06610 16 1PZ 0.10581 0.55916 0.65971 0.02055 0.13533 17 8 H 1S -0.00243 -0.05994 0.02405 -0.18086 0.07582 18 9 C 1S -0.01149 -0.03509 0.06800 -0.28609 -0.12740 19 1PX -0.05942 -0.18235 0.14689 -0.45962 -0.14932 20 1PY -0.00012 0.17059 -0.18102 0.24548 0.06056 21 1PZ 0.06858 0.60262 -0.64100 -0.21721 -0.11398 22 10 H 1S -0.02701 0.01890 -0.03414 0.03832 0.07657 23 11 C 1S 0.01212 -0.01812 -0.03496 0.20201 0.21481 24 1PX 0.06170 0.08584 0.04112 -0.42280 -0.24982 25 1PY -0.03730 -0.03584 -0.03823 0.48186 -0.10824 26 1PZ -0.24518 -0.08509 0.00367 0.05612 -0.07604 27 12 H 1S -0.18070 -0.07042 0.07947 -0.09699 -0.01221 28 13 C 1S -0.01250 -0.00834 -0.02453 -0.00160 0.17604 29 1PX -0.06089 -0.05869 -0.03572 -0.07717 0.37588 30 1PY -0.01135 -0.04762 0.03178 0.13684 -0.38085 31 1PZ 0.07974 -0.29312 -0.04147 -0.01466 -0.13860 32 14 H 1S 0.05995 -0.27019 -0.15387 -0.00169 0.01703 33 15 H 1S 0.04419 0.09179 0.03144 -0.01926 0.05668 34 16 H 1S 0.17305 0.08162 -0.04313 0.04885 0.00569 21 22 23 24 25 V V V V V Eigenvalues -- 0.16861 0.17993 0.19414 0.20371 0.21157 1 1 C 1S 0.16414 -0.12382 -0.08529 -0.06790 -0.03691 2 1PX 0.22971 0.25073 0.11202 0.08767 -0.38012 3 1PY 0.48198 0.11341 0.12064 -0.18185 0.15257 4 1PZ 0.20870 -0.26748 -0.29732 -0.02010 0.00772 5 2 H 1S 0.06006 -0.31733 -0.33012 0.05849 0.01612 6 3 H 1S -0.04969 0.06737 0.16768 -0.12718 0.38876 7 4 C 1S -0.09647 0.15400 0.15309 -0.00890 -0.09194 8 1PX 0.31314 0.19442 0.08558 0.03225 -0.23402 9 1PY -0.04455 0.28661 0.25274 0.07533 -0.15412 10 1PZ -0.02951 -0.23367 -0.04573 0.23706 -0.31999 11 5 H 1S 0.06157 0.33415 0.11433 -0.12847 0.19877 12 6 H 1S 0.15981 -0.12930 0.02371 0.24863 -0.34435 13 7 C 1S 0.03775 -0.10556 0.08359 0.05623 0.00842 14 1PX 0.09735 0.01935 -0.02503 0.21318 0.27384 15 1PY -0.03340 0.33964 -0.34781 0.22371 -0.01027 16 1PZ 0.06481 -0.07369 0.02935 -0.09138 0.02141 17 8 H 1S 0.11962 -0.10491 0.09557 0.01246 0.23006 18 9 C 1S -0.00143 0.00796 -0.03732 -0.17577 -0.18208 19 1PX 0.11437 0.08012 -0.13965 0.19083 0.13425 20 1PY 0.01103 0.08936 -0.09155 0.16835 0.02885 21 1PZ -0.02922 -0.00957 0.02817 0.00538 0.00919 22 10 H 1S -0.04167 -0.13011 0.16554 -0.03869 0.10674 23 11 C 1S -0.23403 0.04499 0.03916 0.10192 -0.06406 24 1PX 0.26582 0.02244 -0.01929 -0.07911 -0.02068 25 1PY 0.44640 0.00466 0.03649 -0.10990 -0.02987 26 1PZ 0.16589 -0.08392 -0.08345 -0.00302 0.08109 27 12 H 1S -0.06493 0.05109 0.07188 -0.05157 -0.03057 28 13 C 1S 0.02573 0.05285 -0.12604 -0.04632 -0.12763 29 1PX 0.21429 0.00192 -0.05609 0.31994 0.16355 30 1PY -0.14291 0.24634 -0.09223 0.34178 0.05530 31 1PZ -0.01574 -0.27024 0.46802 0.15699 0.00368 32 14 H 1S -0.03269 0.24729 -0.39584 -0.23853 0.04151 33 15 H 1S 0.14340 0.04564 0.08033 0.50460 0.25341 34 16 H 1S -0.08467 -0.13704 -0.09286 0.01056 0.12226 26 27 28 29 30 V V V V V Eigenvalues -- 0.21638 0.22813 0.23031 0.23201 0.23764 1 1 C 1S 0.09488 -0.09858 0.07238 -0.13801 0.09437 2 1PX -0.25806 -0.07465 -0.10089 -0.08367 0.06521 3 1PY 0.14984 0.07846 0.18485 0.05476 -0.05125 4 1PZ -0.14783 -0.19536 -0.28198 0.09620 -0.03658 5 2 H 1S -0.19669 -0.12938 -0.29461 0.14431 -0.07803 6 3 H 1S 0.25200 0.20343 0.20525 0.12762 -0.11126 7 4 C 1S -0.02159 -0.15615 0.12942 -0.21679 0.09214 8 1PX -0.03105 0.13751 0.03741 0.08000 -0.04792 9 1PY -0.26851 0.13410 -0.20828 0.07520 -0.03775 10 1PZ 0.20806 0.32659 0.11036 -0.10368 0.01310 11 5 H 1S -0.30945 -0.04906 -0.26802 0.23435 -0.07252 12 6 H 1S 0.07393 0.43376 -0.04807 0.10304 -0.06374 13 7 C 1S 0.04942 -0.21735 0.06794 -0.16706 -0.29028 14 1PX -0.01688 0.11252 -0.14930 -0.29634 0.37579 15 1PY 0.08198 -0.08326 0.10057 -0.01788 -0.15636 16 1PZ -0.03486 0.05753 -0.03447 -0.03988 0.03084 17 8 H 1S -0.09055 0.27335 -0.20093 -0.09739 0.53198 18 9 C 1S 0.00384 -0.06237 0.16595 0.33240 0.14811 19 1PX 0.02593 -0.08345 0.07914 -0.16218 -0.06087 20 1PY 0.11097 -0.17740 0.08345 0.08798 0.34799 21 1PZ 0.02261 0.00592 -0.02975 -0.00415 -0.06269 22 10 H 1S -0.10667 0.20831 -0.21305 -0.31658 -0.40715 23 11 C 1S -0.07618 -0.11955 0.01158 -0.27357 0.03757 24 1PX 0.07242 -0.13791 0.04433 -0.20859 -0.06066 25 1PY 0.13794 -0.09566 -0.08747 -0.10004 0.03462 26 1PZ -0.43195 0.10490 0.42909 -0.05419 -0.01137 27 12 H 1S 0.43478 0.02582 -0.37850 0.27898 0.00797 28 13 C 1S 0.05067 -0.12592 0.12440 0.12607 0.13795 29 1PX 0.06990 -0.04747 0.02981 0.20263 -0.14668 30 1PY 0.00767 -0.00219 0.01266 0.04440 0.08451 31 1PZ -0.06072 -0.26074 0.04492 0.09475 0.02810 32 14 H 1S 0.02479 0.29524 -0.10829 -0.18617 -0.09237 33 15 H 1S 0.01898 -0.00226 -0.04010 0.10090 -0.16995 34 16 H 1S -0.31344 0.25645 0.24392 0.30902 0.00060 31 32 33 34 V V V V Eigenvalues -- 0.24084 0.24319 0.25263 0.26171 1 1 C 1S 0.24415 0.13784 0.04457 0.52111 2 1PX 0.22834 0.09387 0.00469 -0.15952 3 1PY 0.00120 -0.00138 0.05181 -0.19327 4 1PZ -0.01511 -0.04340 0.01916 -0.16027 5 2 H 1S -0.14990 -0.12957 -0.01443 -0.37269 6 3 H 1S -0.27171 -0.13494 -0.01036 -0.26683 7 4 C 1S 0.32166 -0.02493 0.00081 -0.44162 8 1PX -0.12425 0.00595 0.04371 -0.24670 9 1PY -0.14357 0.04334 -0.12567 0.01197 10 1PZ -0.02839 -0.02751 -0.04492 -0.06825 11 5 H 1S -0.23339 0.05953 -0.02952 0.29265 12 6 H 1S -0.28837 0.02704 -0.05189 0.16675 13 7 C 1S -0.15428 0.39090 -0.30619 -0.04608 14 1PX -0.13552 0.23241 0.05096 -0.07159 15 1PY -0.09410 0.10388 0.30377 -0.00171 16 1PZ -0.00601 0.01118 -0.10309 -0.00147 17 8 H 1S 0.03121 -0.12186 0.09684 -0.01482 18 9 C 1S 0.07195 -0.25625 -0.14280 0.05110 19 1PX -0.14864 0.31455 -0.03488 -0.04320 20 1PY -0.17143 0.17575 -0.32393 -0.04274 21 1PZ 0.01825 -0.00620 0.07249 -0.00412 22 10 H 1S 0.10268 0.00392 0.35275 0.00228 23 11 C 1S -0.26885 -0.31979 -0.09546 0.05043 24 1PX -0.13299 -0.26975 -0.00003 0.09461 25 1PY 0.07959 -0.03140 0.03364 0.06343 26 1PZ 0.01346 0.00492 0.00220 0.04023 27 12 H 1S 0.20395 0.27481 0.05914 -0.06955 28 13 C 1S -0.24486 0.05478 0.52194 0.01747 29 1PX 0.11609 -0.18988 -0.00480 0.11417 30 1PY 0.15650 -0.17516 0.22765 -0.00311 31 1PZ -0.04531 0.05381 0.06155 -0.00503 32 14 H 1S 0.14930 -0.04316 -0.33915 -0.01588 33 15 H 1S 0.28286 -0.21771 -0.21757 0.05145 34 16 H 1S 0.23204 0.35518 0.04820 -0.06059 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.04474 2 1PX 0.05584 1.05952 3 1PY -0.00084 -0.03891 1.05229 4 1PZ 0.01897 -0.03398 -0.04623 1.18619 5 2 H 1S 0.42794 0.06098 0.07623 -0.87283 0.83684 6 3 H 1S 0.49960 0.59921 -0.55030 0.23049 0.02621 7 4 C 1S 0.25152 -0.45219 -0.14592 0.10436 0.05195 8 1PX 0.42723 -0.52402 -0.24832 0.12415 0.05632 9 1PY 0.24086 -0.32385 0.00838 0.07644 0.01749 10 1PZ -0.01815 0.04905 0.04074 0.06845 -0.04422 11 5 H 1S 0.02338 -0.01887 -0.01518 -0.02693 0.06315 12 6 H 1S -0.02290 0.00441 -0.01017 0.04187 -0.02064 13 7 C 1S -0.01993 0.00844 -0.00681 -0.00679 0.00268 14 1PX -0.01072 -0.00825 -0.00948 -0.00516 0.00151 15 1PY 0.01238 -0.01297 -0.00377 0.00532 -0.00448 16 1PZ 0.01500 0.00922 0.03025 0.00207 -0.00492 17 8 H 1S 0.01177 -0.00274 0.00150 0.00098 0.00650 18 9 C 1S -0.00463 0.00474 -0.00971 0.00290 0.00288 19 1PX -0.00055 0.01057 -0.01914 -0.00051 0.00193 20 1PY 0.00032 0.00865 -0.00110 0.00216 -0.00475 21 1PZ 0.00624 0.00723 -0.02204 -0.00613 0.00045 22 10 H 1S 0.01963 0.00443 0.03376 0.00997 0.00584 23 11 C 1S 0.20356 0.07256 0.38735 0.15818 0.00753 24 1PX -0.14331 0.03622 -0.22441 -0.09253 -0.00994 25 1PY -0.41768 -0.16805 -0.59177 -0.26982 -0.00942 26 1PZ -0.13137 -0.05849 -0.21331 -0.01572 0.00477 27 12 H 1S -0.00491 0.00447 -0.00717 -0.01523 0.05823 28 13 C 1S 0.00257 0.00469 -0.00986 -0.00343 0.01451 29 1PX 0.00451 0.01261 0.00726 -0.00284 0.01676 30 1PY -0.01450 -0.01443 0.01392 0.01012 -0.01911 31 1PZ -0.00878 -0.00387 -0.00282 -0.00246 -0.00049 32 14 H 1S -0.00361 -0.00245 -0.00725 0.00165 0.00512 33 15 H 1S 0.03082 -0.04239 -0.01211 0.01267 0.00106 34 16 H 1S -0.01090 0.00416 -0.00986 0.00153 -0.03083 6 7 8 9 10 6 3 H 1S 0.86562 7 4 C 1S -0.00999 1.04698 8 1PX 0.00894 -0.02788 0.99184 9 1PY -0.00110 -0.05346 0.02177 1.05648 10 1PZ -0.01221 -0.02575 0.01244 -0.03380 1.13655 11 5 H 1S -0.02815 0.46256 0.02655 -0.59659 0.63306 12 6 H 1S 0.02377 0.52007 -0.24007 -0.36890 -0.71028 13 7 C 1S 0.01036 0.00244 -0.00947 0.00213 0.01035 14 1PX 0.00358 -0.00922 0.01515 0.00257 -0.01023 15 1PY -0.00524 0.00270 -0.00733 0.00432 -0.00450 16 1PZ -0.01352 -0.00074 0.01496 -0.02592 -0.00551 17 8 H 1S 0.01317 0.03624 -0.05353 0.04932 0.02048 18 9 C 1S 0.03828 -0.02424 0.00105 -0.02524 -0.00518 19 1PX 0.05112 -0.01406 -0.01340 -0.01425 -0.00066 20 1PY -0.03169 0.02766 -0.01400 0.03131 0.01010 21 1PZ 0.02665 0.03179 -0.06530 0.05062 0.02521 22 10 H 1S -0.01275 0.01018 -0.00001 0.00999 0.00289 23 11 C 1S -0.00900 0.00482 -0.00310 -0.01071 -0.00364 24 1PX 0.00897 0.00707 0.01527 0.00308 -0.00511 25 1PY 0.00388 0.00019 0.01921 0.02553 0.00324 26 1PZ 0.00241 -0.01026 0.00191 0.00344 -0.00352 27 12 H 1S -0.00581 -0.00275 0.01018 -0.00419 -0.00377 28 13 C 1S 0.04129 0.18003 -0.29994 0.28247 0.11346 29 1PX 0.05786 0.29400 -0.35106 0.37493 0.15574 30 1PY -0.05037 -0.26007 0.39064 -0.28277 -0.15538 31 1PZ -0.02245 -0.11945 0.16243 -0.14700 0.00876 32 14 H 1S 0.00684 0.00722 -0.00746 0.00998 -0.00785 33 15 H 1S -0.00961 -0.00729 0.00833 -0.00719 -0.00109 34 16 H 1S 0.00639 0.03496 0.04005 0.02668 -0.00171 11 12 13 14 15 11 5 H 1S 0.87276 12 6 H 1S 0.01141 0.86982 13 7 C 1S 0.03358 0.00032 1.07347 14 1PX -0.00421 -0.00169 -0.03914 1.04116 15 1PY -0.04582 0.00321 0.04039 -0.03647 1.02526 16 1PZ 0.00969 0.01655 -0.02911 0.01882 0.00019 17 8 H 1S -0.00763 0.00127 0.53785 -0.68705 0.41345 18 9 C 1S 0.00531 0.00458 0.32834 0.46747 0.21984 19 1PX -0.00181 0.00452 -0.43289 -0.40432 -0.34869 20 1PY -0.00472 -0.00653 -0.25854 -0.33899 0.00379 21 1PZ -0.00740 -0.01484 -0.00748 -0.04626 0.20151 22 10 H 1S 0.00552 0.00195 -0.02304 -0.02665 -0.00413 23 11 C 1S 0.01692 0.03697 -0.00688 -0.02102 0.00624 24 1PX -0.00830 -0.02240 0.01450 0.03490 0.01002 25 1PY -0.03124 -0.06841 -0.00122 -0.03061 0.00510 26 1PZ -0.01107 -0.01854 -0.00163 0.00211 -0.01092 27 12 H 1S 0.00631 -0.00505 0.00972 0.02015 -0.01157 28 13 C 1S -0.00307 -0.00143 0.27387 -0.03148 -0.45318 29 1PX -0.00046 -0.00236 0.07230 0.10667 -0.09051 30 1PY -0.00066 0.00596 0.44926 -0.07888 -0.52554 31 1PZ -0.00324 0.00634 -0.22940 0.02411 0.34847 32 14 H 1S -0.02489 0.05577 0.03413 -0.00586 -0.00970 33 15 H 1S 0.00388 -0.00994 -0.01112 0.00589 0.00004 34 16 H 1S -0.00336 -0.00532 0.01821 0.01661 0.02416 16 17 18 19 20 16 1PZ 1.01540 17 8 H 1S -0.15814 0.86446 18 9 C 1S -0.05069 -0.01926 1.14815 19 1PX -0.10865 0.00565 0.04961 0.96681 20 1PY 0.20555 0.01696 0.05632 0.01702 1.02203 21 1PZ 0.90451 0.00276 -0.01165 -0.02427 -0.00500 22 10 H 1S 0.01527 -0.01422 0.60199 0.10548 0.75567 23 11 C 1S 0.00521 0.04884 0.18406 0.31264 -0.20694 24 1PX 0.00294 -0.08513 -0.35217 -0.47987 0.33096 25 1PY -0.00493 0.06479 0.25561 0.39289 -0.19349 26 1PZ -0.03516 -0.00740 -0.05324 -0.08306 0.06206 27 12 H 1S -0.06264 -0.01008 -0.02113 -0.04253 0.02936 28 13 C 1S 0.12526 -0.00333 0.00286 0.00572 0.00200 29 1PX 0.01842 -0.00966 -0.00976 0.01589 -0.01078 30 1PY 0.22858 0.00503 -0.00004 0.01913 0.00565 31 1PZ 0.10173 0.01174 -0.00844 0.01725 -0.02752 32 14 H 1S 0.10096 0.03337 0.00686 0.02592 -0.03533 33 15 H 1S -0.01033 -0.02436 0.05096 -0.06098 -0.02801 34 16 H 1S 0.04095 -0.00684 -0.00507 0.00222 0.00427 21 22 23 24 25 21 1PZ 1.03214 22 10 H 1S -0.14428 0.86279 23 11 C 1S 0.10505 -0.02926 1.11265 24 1PX -0.17568 0.04549 0.03229 1.01220 25 1PY 0.14705 -0.04202 0.03895 0.01785 0.96305 26 1PZ 0.06461 0.00854 0.04028 -0.04752 -0.01015 27 12 H 1S -0.00114 0.01975 0.55292 0.24165 -0.00033 28 13 C 1S -0.02051 0.04276 -0.03185 0.03248 0.01015 29 1PX -0.00685 0.00944 -0.02350 0.01442 0.02885 30 1PY -0.01928 0.06089 0.00033 0.01419 -0.04957 31 1PZ -0.11919 -0.03253 0.01074 -0.02092 -0.00308 32 14 H 1S -0.14831 0.00444 0.00149 -0.00730 -0.00242 33 15 H 1S 0.03476 -0.01259 0.00935 -0.00573 -0.00634 34 16 H 1S -0.02072 -0.00261 0.51248 0.59031 0.27394 26 27 28 29 30 26 1PZ 1.11270 27 12 H 1S 0.77777 0.86447 28 13 C 1S 0.00943 0.00590 1.05225 29 1PX 0.01433 0.00555 -0.04672 1.08024 30 1PY -0.00734 0.00233 -0.04075 0.02766 1.01878 31 1PZ -0.00537 0.00295 0.01507 0.04119 -0.00120 32 14 H 1S 0.01132 0.01718 0.45435 0.11234 0.10574 33 15 H 1S -0.00431 -0.00057 0.51763 -0.75514 -0.33813 34 16 H 1S -0.53996 0.00893 0.00777 0.00370 0.00085 31 32 33 34 31 1PZ 1.13931 32 14 H 1S 0.83657 0.83276 33 15 H 1S -0.11703 0.02644 0.85812 34 16 H 1S -0.00318 -0.00544 0.00409 0.88220 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.04474 2 1PX 0.00000 1.05952 3 1PY 0.00000 0.00000 1.05229 4 1PZ 0.00000 0.00000 0.00000 1.18619 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83684 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 H 1S 0.86562 7 4 C 1S 0.00000 1.04698 8 1PX 0.00000 0.00000 0.99184 9 1PY 0.00000 0.00000 0.00000 1.05648 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.13655 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 5 H 1S 0.87276 12 6 H 1S 0.00000 0.86982 13 7 C 1S 0.00000 0.00000 1.07347 14 1PX 0.00000 0.00000 0.00000 1.04116 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02526 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 1PZ 1.01540 17 8 H 1S 0.00000 0.86446 18 9 C 1S 0.00000 0.00000 1.14815 19 1PX 0.00000 0.00000 0.00000 0.96681 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02203 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 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 1PZ 1.03214 22 10 H 1S 0.00000 0.86279 23 11 C 1S 0.00000 0.00000 1.11265 24 1PX 0.00000 0.00000 0.00000 1.01220 25 1PY 0.00000 0.00000 0.00000 0.00000 0.96305 26 1PZ 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 1PZ 1.11270 27 12 H 1S 0.00000 0.86447 28 13 C 1S 0.00000 0.00000 1.05225 29 1PX 0.00000 0.00000 0.00000 1.08024 30 1PY 0.00000 0.00000 0.00000 0.00000 1.01878 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 1.13931 32 14 H 1S 0.00000 0.83276 33 15 H 1S 0.00000 0.00000 0.85812 34 16 H 1S 0.00000 0.00000 0.00000 0.88220 Gross orbital populations: 1 1 1 C 1S 1.04474 2 1PX 1.05952 3 1PY 1.05229 4 1PZ 1.18619 5 2 H 1S 0.83684 6 3 H 1S 0.86562 7 4 C 1S 1.04698 8 1PX 0.99184 9 1PY 1.05648 10 1PZ 1.13655 11 5 H 1S 0.87276 12 6 H 1S 0.86982 13 7 C 1S 1.07347 14 1PX 1.04116 15 1PY 1.02526 16 1PZ 1.01540 17 8 H 1S 0.86446 18 9 C 1S 1.14815 19 1PX 0.96681 20 1PY 1.02203 21 1PZ 1.03214 22 10 H 1S 0.86279 23 11 C 1S 1.11265 24 1PX 1.01220 25 1PY 0.96305 26 1PZ 1.11270 27 12 H 1S 0.86447 28 13 C 1S 1.05225 29 1PX 1.08024 30 1PY 1.01878 31 1PZ 1.13931 32 14 H 1S 0.83276 33 15 H 1S 0.85812 34 16 H 1S 0.88220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.342725 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.836837 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865622 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.231848 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872760 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869819 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 4.155292 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864460 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862788 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.200597 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864466 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.290572 0.000000 0.000000 0.000000 14 H 0.000000 0.832757 0.000000 0.000000 15 H 0.000000 0.000000 0.858123 0.000000 16 H 0.000000 0.000000 0.000000 0.882198 Mulliken charges: 1 1 C -0.342725 2 H 0.163163 3 H 0.134378 4 C -0.231848 5 H 0.127240 6 H 0.130181 7 C -0.155292 8 H 0.135540 9 C -0.169135 10 H 0.137212 11 C -0.200597 12 H 0.135534 13 C -0.290572 14 H 0.167243 15 H 0.141877 16 H 0.117802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045184 4 C 0.025572 7 C -0.019752 9 C -0.031924 11 C 0.052739 13 C 0.018548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0793 Y= -0.5612 Z= 0.2178 Tot= 0.6072 N-N= 1.482049204595D+02 E-N=-2.539455225826D+02 KE=-2.124726371670D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.138375 -1.159644 2 O -1.007171 -1.020051 3 O -0.922794 -0.944384 4 O -0.816876 -0.821218 5 O -0.735961 -0.747611 6 O -0.634666 -0.638163 7 O -0.620732 -0.627282 8 O -0.606025 -0.628426 9 O -0.524011 -0.494324 10 O -0.509569 -0.500920 11 O -0.487229 -0.512661 12 O -0.479352 -0.475437 13 O -0.455181 -0.459404 14 O -0.443195 -0.438496 15 O -0.375038 -0.387509 16 O -0.369084 -0.405572 17 O -0.337826 -0.362532 18 V 0.054918 -0.252202 19 V 0.113612 -0.227750 20 V 0.145930 -0.195527 21 V 0.168608 -0.180940 22 V 0.179925 -0.210011 23 V 0.194144 -0.208295 24 V 0.203709 -0.208428 25 V 0.211571 -0.213829 26 V 0.216382 -0.220652 27 V 0.228135 -0.220600 28 V 0.230313 -0.215930 29 V 0.232010 -0.222529 30 V 0.237645 -0.215043 31 V 0.240842 -0.221757 32 V 0.243192 -0.195143 33 V 0.252626 -0.192747 34 V 0.261712 -0.204072 Total kinetic energy from orbitals=-2.124726371670D+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 0.212568912 -0.012527425 -0.000838549 2 1 0.053609919 -0.002966348 -0.026267543 3 1 0.009206106 -0.004160183 0.007026839 4 6 -0.218212677 0.001587708 0.020914485 5 1 -0.029550651 -0.009698834 0.005842724 6 1 -0.000579835 -0.001350122 -0.004451079 7 6 0.095781214 0.136574204 -0.061093888 8 1 0.006365942 0.019715106 -0.014836096 9 6 0.032263234 -0.041741358 0.055138213 10 1 0.005867584 -0.014776994 0.000814772 11 6 -0.034423146 0.044324352 -0.054755924 12 1 -0.012720776 0.023612702 -0.010035104 13 6 -0.098328091 -0.125856083 0.054991260 14 1 -0.017957753 -0.014750334 0.028721339 15 1 -0.001462808 0.001386295 -0.004453122 16 1 -0.002427173 0.000627313 0.003281673 ------------------------------------------------------------------- Cartesian Forces: Max 0.218212677 RMS 0.060093475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.242073160 RMS 0.037301533 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 --- 0.00619 0.01172 0.01390 0.02278 0.03031 Eigenvalues --- 0.03140 0.03788 0.04186 0.04599 0.05385 Eigenvalues --- 0.05800 0.06050 0.06389 0.07196 0.08254 Eigenvalues --- 0.09169 0.09829 0.10583 0.11442 0.12633 Eigenvalues --- 0.14095 0.15663 0.15830 0.16081 0.20152 Eigenvalues --- 0.20958 0.21787 0.27274 0.28023 0.32507 Eigenvalues --- 0.32507 0.32854 0.32854 0.33031 0.33032 Eigenvalues --- 0.33054 0.33055 0.35479 0.35479 0.51984 Eigenvalues --- 0.57961 0.58868 RFO step: Lambda=-1.94993077D-01 EMin= 6.19070741D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.05352249 RMS(Int)= 0.00113348 Iteration 2 RMS(Cart)= 0.00110455 RMS(Int)= 0.00042785 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00042785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09309 0.03419 0.00000 0.03502 0.03502 2.12812 R2 2.08955 0.00919 0.00000 0.00938 0.00938 2.09893 R3 2.51239 0.24207 0.00000 0.16729 0.16748 2.67987 R4 2.91023 -0.00139 0.00000 -0.00092 -0.00063 2.90960 R5 2.08956 0.02000 0.00000 0.02041 0.02041 2.10997 R6 2.09309 0.00455 0.00000 0.00466 0.00466 2.09775 R7 2.91025 0.00874 0.00000 0.01608 0.01602 2.92626 R8 2.04905 0.01615 0.00000 0.01575 0.01575 2.06480 R9 2.52780 0.01180 0.00000 0.00523 0.00502 2.53283 R10 2.50626 0.19636 0.00000 0.13453 0.13462 2.64088 R11 2.04905 -0.00971 0.00000 -0.00947 -0.00947 2.03958 R12 3.29880 -0.06872 0.00000 -0.11738 -0.11766 3.18114 R13 2.09925 -0.01529 0.00000 -0.01577 -0.01577 2.08349 R14 2.08996 -0.00363 0.00000 -0.00370 -0.00370 2.08626 R15 2.09926 0.02418 0.00000 0.02493 0.02493 2.12419 R16 2.08996 0.00261 0.00000 0.00266 0.00266 2.09263 A1 1.84891 -0.00763 0.00000 -0.01297 -0.01435 1.83456 A2 1.53943 0.05257 0.00000 0.08607 0.08537 1.62480 A3 1.89399 -0.03235 0.00000 -0.04792 -0.04653 1.84746 A4 1.94902 0.01529 0.00000 0.02174 0.02116 1.97018 A5 1.90172 0.01490 0.00000 0.01063 0.01039 1.91211 A6 2.25603 -0.03891 0.00000 -0.04896 -0.04844 2.20759 A7 1.77657 0.03323 0.00000 0.04895 0.04890 1.82547 A8 2.06547 -0.01177 0.00000 -0.01737 -0.01722 2.04825 A9 1.96476 -0.01382 0.00000 -0.00803 -0.00794 1.95682 A10 1.84890 -0.00751 0.00000 -0.01091 -0.01077 1.83813 A11 1.90169 -0.01623 0.00000 -0.02271 -0.02262 1.87907 A12 1.89400 0.01562 0.00000 0.00991 0.00956 1.90356 A13 2.15209 -0.01212 0.00000 -0.02059 -0.02040 2.13169 A14 1.91247 0.02453 0.00000 0.03421 0.03423 1.94669 A15 2.19916 -0.01289 0.00000 -0.01308 -0.01329 2.18587 A16 2.15210 -0.00516 0.00000 0.00406 0.00429 2.15639 A17 2.01227 0.03158 0.00000 0.02546 0.02488 2.03715 A18 2.10964 -0.02621 0.00000 -0.02874 -0.02840 2.08124 A19 1.74267 0.04512 0.00000 0.05212 0.05237 1.79504 A20 1.91131 -0.00222 0.00000 0.00711 0.00813 1.91944 A21 1.91287 -0.01502 0.00000 -0.01433 -0.01455 1.89831 A22 2.24616 -0.03075 0.00000 -0.04930 -0.05005 2.19611 A23 1.78362 -0.00831 0.00000 -0.00480 -0.00482 1.77879 A24 1.85025 0.00961 0.00000 0.00906 0.00854 1.85878 A25 1.99111 -0.01449 0.00000 -0.01247 -0.01222 1.97889 A26 1.91128 -0.00676 0.00000 -0.01587 -0.01606 1.89522 A27 1.91285 0.00376 0.00000 0.00319 0.00328 1.91613 A28 1.66994 0.01487 0.00000 0.03342 0.03349 1.70343 A29 2.09980 0.00772 0.00000 0.00143 0.00115 2.10095 A30 1.85023 -0.00484 0.00000 -0.00871 -0.00883 1.84141 D1 2.41916 0.00578 0.00000 0.00527 0.00624 2.42540 D2 0.40250 -0.00236 0.00000 -0.00689 -0.00575 0.39675 D3 -1.83073 -0.00039 0.00000 0.00301 0.00405 -1.82667 D4 0.56134 -0.00857 0.00000 -0.01743 -0.01795 0.54339 D5 -1.45532 -0.01671 0.00000 -0.02960 -0.02995 -1.48526 D6 2.59464 -0.01474 0.00000 -0.01969 -0.02014 2.57450 D7 -1.89830 -0.00323 0.00000 0.00173 0.00134 -1.89696 D8 2.36823 -0.01137 0.00000 -0.01043 -0.01066 2.35757 D9 0.13500 -0.00940 0.00000 -0.00053 -0.00085 0.13415 D10 1.14511 0.01524 0.00000 0.03530 0.03541 1.18051 D11 -2.74208 0.00778 0.00000 0.01578 0.01649 -2.72559 D12 -0.71926 0.00957 0.00000 0.02260 0.02304 -0.69622 D13 -3.13250 -0.00319 0.00000 -0.00001 -0.00040 -3.13290 D14 -0.73650 -0.01065 0.00000 -0.01953 -0.01932 -0.75582 D15 1.28632 -0.00886 0.00000 -0.01271 -0.01277 1.27355 D16 -0.65885 -0.00762 0.00000 -0.01470 -0.01502 -0.67387 D17 1.73715 -0.01508 0.00000 -0.03422 -0.03394 1.70322 D18 -2.52321 -0.01330 0.00000 -0.02740 -0.02738 -2.55060 D19 0.62633 -0.01901 0.00000 -0.02346 -0.02327 0.60307 D20 -1.22136 -0.02589 0.00000 -0.04848 -0.04835 -1.26971 D21 3.03904 -0.01836 0.00000 -0.03079 -0.03060 3.00844 D22 2.58343 0.00419 0.00000 0.01808 0.01816 2.60159 D23 0.73574 -0.00268 0.00000 -0.00695 -0.00692 0.72882 D24 -1.28704 0.00484 0.00000 0.01074 0.01083 -1.27622 D25 -1.69419 -0.00492 0.00000 -0.00153 -0.00139 -1.69559 D26 2.74130 -0.01179 0.00000 -0.02656 -0.02648 2.71482 D27 0.71852 -0.00426 0.00000 -0.00887 -0.00873 0.70979 D28 0.00000 0.00417 0.00000 0.00961 0.00990 0.00990 D29 2.99725 0.00383 0.00000 0.01346 0.01391 3.01117 D30 -2.90852 0.00396 0.00000 0.00217 0.00260 -2.90592 D31 0.08873 0.00362 0.00000 0.00602 0.00661 0.09534 D32 2.61450 -0.00129 0.00000 -0.00460 -0.00414 2.61036 D33 -1.67318 -0.00553 0.00000 -0.00866 -0.00854 -1.68172 D34 0.28656 0.00129 0.00000 0.00377 0.00402 0.29058 D35 -0.73342 -0.00460 0.00000 -0.00343 -0.00303 -0.73646 D36 1.26208 -0.00885 0.00000 -0.00748 -0.00742 1.25465 D37 -3.06137 -0.00202 0.00000 0.00495 0.00513 -3.05624 D38 0.54227 0.01415 0.00000 0.01758 0.01754 0.55981 D39 -1.63911 -0.00838 0.00000 -0.01226 -0.01143 -1.65054 D40 2.50917 0.00975 0.00000 0.01704 0.01703 2.52621 D41 -2.73984 0.01556 0.00000 0.02413 0.02407 -2.71577 D42 1.36196 -0.00698 0.00000 -0.00570 -0.00490 1.35706 D43 -0.77294 0.01116 0.00000 0.02359 0.02356 -0.74938 Item Value Threshold Converged? Maximum Force 0.242073 0.000450 NO RMS Force 0.037302 0.000300 NO Maximum Displacement 0.215858 0.001800 NO RMS Displacement 0.053452 0.001200 NO Predicted change in Energy=-8.662383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577222 -1.222595 0.055242 2 1 0 0.817628 -1.292732 -1.042712 3 1 0 0.954505 -2.170013 0.495384 4 6 0 -0.822534 -1.238948 -0.171683 5 1 0 -1.230033 -1.898781 0.631585 6 1 0 -1.179656 -1.682319 -1.124660 7 6 0 -0.623560 1.205109 -0.407300 8 1 0 -1.198826 2.055782 -0.780524 9 6 0 0.691189 1.286955 -0.159963 10 1 0 1.269614 2.187332 -0.300061 11 6 0 1.403926 -0.039786 0.592067 12 1 0 1.567887 -0.156088 1.676120 13 6 0 -1.458031 0.162208 0.003807 14 1 0 -1.478732 0.411562 1.099679 15 1 0 -2.518553 0.135258 -0.313735 16 1 0 2.401697 -0.060607 0.120015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126151 0.000000 3 H 1.110706 1.775978 0.000000 4 C 1.418126 1.857880 2.114174 0.000000 5 H 2.013845 2.713574 2.205522 1.116546 0.000000 6 H 2.165672 2.036575 2.723423 1.110081 1.770252 7 C 2.747649 2.952962 3.833612 2.463437 3.328848 8 H 3.821074 3.917573 4.911428 3.371576 4.199237 9 C 2.521338 2.729472 3.528378 2.944772 3.803493 10 H 3.497607 3.587014 4.440550 4.016585 4.879808 11 C 1.539694 2.141523 2.179265 2.641672 3.224153 12 H 2.178555 3.040871 2.413767 3.209529 3.457801 13 C 2.462231 2.896666 3.391347 1.548512 2.166510 14 H 2.826352 3.573196 3.598659 2.184294 2.370369 15 H 3.400550 3.701442 4.246303 2.187488 2.586741 16 H 2.164052 2.319340 2.585510 3.445177 4.102445 6 7 8 9 10 6 H 0.000000 7 C 3.026730 0.000000 8 H 3.753957 1.092644 0.000000 9 C 3.639683 1.340313 2.132686 0.000000 10 H 4.653288 2.135502 2.518204 1.079297 0.000000 11 C 3.509980 2.580542 3.612441 1.683385 2.402912 12 H 4.209839 3.316012 4.310704 2.494429 3.079915 13 C 2.180186 1.397495 2.065910 2.431260 3.410793 14 H 3.069442 1.905786 2.513358 2.657361 3.558937 15 H 2.398715 2.178150 2.376548 3.413576 4.308295 16 H 4.123743 3.321487 4.272451 2.195484 2.551726 11 12 13 14 15 11 C 0.000000 12 H 1.102534 0.000000 13 C 2.928762 3.471905 0.000000 14 H 2.961604 3.152205 1.124074 0.000000 15 H 4.029511 4.554493 1.107370 1.776320 0.000000 16 H 1.103999 1.767999 3.867900 4.029940 4.943214 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 0.537277 -1.217822 -0.172208 2 1 0 0.569719 -1.184239 -1.297391 3 1 0 0.921992 -2.223944 0.098680 4 6 0 -0.878201 -1.140035 -0.134081 5 1 0 -1.178006 -1.859302 0.665573 6 1 0 -1.431398 -1.462409 -1.040903 7 6 0 -0.557786 1.302180 -0.172030 8 1 0 -1.131282 2.215116 -0.349574 9 6 0 0.782480 1.291562 -0.168159 10 1 0 1.386457 2.171525 -0.328650 11 6 0 1.526680 -0.140882 0.309393 12 1 0 1.875648 -0.378457 1.327902 13 6 0 -1.373735 0.265042 0.287931 14 1 0 -1.178695 0.398659 1.386861 15 1 0 -2.473508 0.324807 0.173058 16 1 0 2.418780 -0.162029 -0.340626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6940384 4.5909324 2.5751077 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 146.9008261089 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970869 0.000306 0.008919 0.239443 Ang= 27.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.666353613085E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0031 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 0.099802299 -0.013026499 -0.026296415 2 1 0.029418309 -0.002994406 -0.006184574 3 1 0.000286803 0.001882813 0.004209538 4 6 -0.103134463 0.004604338 0.030322813 5 1 -0.013786316 -0.002981021 -0.001197740 6 1 0.005077403 0.001281912 -0.000238628 7 6 0.044878602 0.070611195 -0.029629250 8 1 0.006228168 0.007346882 -0.009599596 9 6 0.017626746 -0.043905738 0.051150471 10 1 0.005069921 -0.010007327 -0.001131232 11 6 -0.032665333 0.039527054 -0.050037122 12 1 -0.011010289 0.019510675 -0.006335932 13 6 -0.040706880 -0.063102519 0.034476980 14 1 -0.012528975 -0.011530763 0.011902986 15 1 0.003907086 0.003868085 -0.005074051 16 1 0.001536919 -0.001084681 0.003661752 ------------------------------------------------------------------- Cartesian Forces: Max 0.103134463 RMS 0.032149728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104744646 RMS 0.018924173 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= -7.88D-02 DEPred=-8.66D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6666D-01 Trust test= 9.10D-01 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.548 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.82859. Iteration 1 RMS(Cart)= 0.08453575 RMS(Int)= 0.01239031 Iteration 2 RMS(Cart)= 0.01692652 RMS(Int)= 0.00216691 Iteration 3 RMS(Cart)= 0.00008886 RMS(Int)= 0.00216557 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00216557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12812 0.01250 0.06404 0.00000 0.06404 2.19216 R2 2.09893 0.00016 0.01714 0.00000 0.01714 2.11608 R3 2.67987 0.10474 0.30626 0.00000 0.30700 2.98687 R4 2.90960 -0.00181 -0.00115 0.00000 0.00018 2.90978 R5 2.10997 0.00593 0.03732 0.00000 0.03732 2.14728 R6 2.09775 -0.00194 0.00852 0.00000 0.00852 2.10627 R7 2.92626 -0.00098 0.02929 0.00000 0.02886 2.95512 R8 2.06480 0.00572 0.02880 0.00000 0.02880 2.09360 R9 2.53283 -0.00151 0.00919 0.00000 0.00823 2.54105 R10 2.64088 0.09129 0.24617 0.00000 0.24659 2.88747 R11 2.03958 -0.00548 -0.01732 0.00000 -0.01732 2.02226 R12 3.18114 -0.06628 -0.21515 0.00000 -0.21637 2.96477 R13 2.08349 -0.00993 -0.02883 0.00000 -0.02883 2.05466 R14 2.08626 -0.00016 -0.00677 0.00000 -0.00677 2.07948 R15 2.12419 0.00928 0.04559 0.00000 0.04559 2.16978 R16 2.09263 -0.00238 0.00487 0.00000 0.00487 2.09749 A1 1.83456 -0.00599 -0.02624 0.00000 -0.03289 1.80167 A2 1.62480 0.03146 0.15611 0.00000 0.15192 1.77672 A3 1.84746 -0.01566 -0.08508 0.00000 -0.07775 1.76972 A4 1.97018 0.00663 0.03870 0.00000 0.03492 2.00510 A5 1.91211 0.01292 0.01900 0.00000 0.01790 1.93001 A6 2.20759 -0.02701 -0.08858 0.00000 -0.08496 2.12263 A7 1.82547 0.01880 0.08943 0.00000 0.08916 1.91463 A8 2.04825 -0.01195 -0.03149 0.00000 -0.03055 2.01769 A9 1.95682 -0.00413 -0.01452 0.00000 -0.01449 1.94233 A10 1.83813 -0.00296 -0.01969 0.00000 -0.01912 1.81901 A11 1.87907 -0.00971 -0.04137 0.00000 -0.04075 1.83832 A12 1.90356 0.00994 0.01749 0.00000 0.01590 1.91947 A13 2.13169 -0.00420 -0.03731 0.00000 -0.03640 2.09528 A14 1.94669 0.01602 0.06259 0.00000 0.06259 2.00928 A15 2.18587 -0.01193 -0.02430 0.00000 -0.02527 2.16060 A16 2.15639 -0.00135 0.00784 0.00000 0.00884 2.16523 A17 2.03715 0.01823 0.04550 0.00000 0.04290 2.08005 A18 2.08124 -0.01650 -0.05192 0.00000 -0.05038 2.03086 A19 1.79504 0.02975 0.09577 0.00000 0.09647 1.89151 A20 1.91944 0.00169 0.01487 0.00000 0.01971 1.93915 A21 1.89831 -0.00951 -0.02661 0.00000 -0.02748 1.87084 A22 2.19611 -0.02533 -0.09153 0.00000 -0.09491 2.10120 A23 1.77879 -0.00280 -0.00882 0.00000 -0.00879 1.77000 A24 1.85878 0.00555 0.01561 0.00000 0.01305 1.87184 A25 1.97889 -0.00566 -0.02235 0.00000 -0.02141 1.95748 A26 1.89522 -0.00523 -0.02937 0.00000 -0.03034 1.86488 A27 1.91613 0.00356 0.00600 0.00000 0.00669 1.92282 A28 1.70343 0.01027 0.06123 0.00000 0.06170 1.76513 A29 2.10095 -0.00035 0.00209 0.00000 0.00069 2.10164 A30 1.84141 -0.00256 -0.01614 0.00000 -0.01673 1.82468 D1 2.42540 0.00172 0.01141 0.00000 0.01617 2.44157 D2 0.39675 -0.00131 -0.01052 0.00000 -0.00505 0.39170 D3 -1.82667 -0.00088 0.00741 0.00000 0.01240 -1.81428 D4 0.54339 -0.00745 -0.03282 0.00000 -0.03508 0.50831 D5 -1.48526 -0.01048 -0.05476 0.00000 -0.05630 -1.54156 D6 2.57450 -0.01004 -0.03683 0.00000 -0.03885 2.53565 D7 -1.89696 -0.00249 0.00245 0.00000 0.00049 -1.89648 D8 2.35757 -0.00553 -0.01949 0.00000 -0.02074 2.33684 D9 0.13415 -0.00509 -0.00156 0.00000 -0.00329 0.13086 D10 1.18051 0.01090 0.06474 0.00000 0.06524 1.24575 D11 -2.72559 0.00241 0.03015 0.00000 0.03379 -2.69180 D12 -0.69622 0.00457 0.04213 0.00000 0.04434 -0.65188 D13 -3.13290 0.00197 -0.00073 0.00000 -0.00268 -3.13558 D14 -0.75582 -0.00651 -0.03532 0.00000 -0.03413 -0.78995 D15 1.27355 -0.00436 -0.02334 0.00000 -0.02358 1.24998 D16 -0.67387 -0.00425 -0.02746 0.00000 -0.02916 -0.70303 D17 1.70322 -0.01274 -0.06205 0.00000 -0.06061 1.64260 D18 -2.55060 -0.01058 -0.05007 0.00000 -0.05006 -2.60066 D19 0.60307 -0.01105 -0.04255 0.00000 -0.04144 0.56162 D20 -1.26971 -0.01762 -0.08842 0.00000 -0.08764 -1.35735 D21 3.00844 -0.01360 -0.05596 0.00000 -0.05493 2.95351 D22 2.60159 0.00365 0.03321 0.00000 0.03367 2.63526 D23 0.72882 -0.00293 -0.01266 0.00000 -0.01252 0.71629 D24 -1.27622 0.00109 0.01980 0.00000 0.02019 -1.25603 D25 -1.69559 0.00012 -0.00255 0.00000 -0.00179 -1.69738 D26 2.71482 -0.00645 -0.04842 0.00000 -0.04798 2.66684 D27 0.70979 -0.00243 -0.01596 0.00000 -0.01527 0.69452 D28 0.00990 0.00313 0.01810 0.00000 0.01962 0.02953 D29 3.01117 0.00503 0.02544 0.00000 0.02787 3.03904 D30 -2.90592 0.00182 0.00475 0.00000 0.00678 -2.89914 D31 0.09534 0.00372 0.01209 0.00000 0.01503 0.11037 D32 2.61036 -0.00096 -0.00758 0.00000 -0.00522 2.60514 D33 -1.68172 -0.00338 -0.01561 0.00000 -0.01498 -1.69670 D34 0.29058 0.00047 0.00735 0.00000 0.00858 0.29916 D35 -0.73646 -0.00163 -0.00554 0.00000 -0.00342 -0.73988 D36 1.25465 -0.00405 -0.01357 0.00000 -0.01318 1.24147 D37 -3.05624 -0.00020 0.00938 0.00000 0.01037 -3.04586 D38 0.55981 0.00737 0.03207 0.00000 0.03157 0.59139 D39 -1.65054 -0.00614 -0.02090 0.00000 -0.01645 -1.66699 D40 2.52621 0.00584 0.03115 0.00000 0.03095 2.55716 D41 -2.71577 0.01031 0.04401 0.00000 0.04350 -2.67228 D42 1.35706 -0.00320 -0.00896 0.00000 -0.00453 1.35253 D43 -0.74938 0.00878 0.04309 0.00000 0.04287 -0.70651 Item Value Threshold Converged? Maximum Force 0.104745 0.000450 NO RMS Force 0.018924 0.000300 NO Maximum Displacement 0.397799 0.001800 NO RMS Displacement 0.097271 0.001200 NO Predicted change in Energy=-1.990677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653263 -1.255277 0.032081 2 1 0 1.028134 -1.313547 -1.064171 3 1 0 1.086951 -2.175313 0.500432 4 6 0 -0.915258 -1.283367 -0.160796 5 1 0 -1.388372 -1.933192 0.642358 6 1 0 -1.274978 -1.726121 -1.118333 7 6 0 -0.588452 1.249289 -0.408147 8 1 0 -1.082485 2.161382 -0.797281 9 6 0 0.729819 1.258458 -0.143179 10 1 0 1.358480 2.116664 -0.259159 11 6 0 1.382143 0.003837 0.536382 12 1 0 1.519429 -0.028653 1.614468 13 6 0 -1.537208 0.137615 0.037699 14 1 0 -1.582938 0.325772 1.169454 15 1 0 -2.598170 0.139959 -0.288389 16 1 0 2.383386 0.004830 0.079843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.160040 0.000000 3 H 1.119779 1.787200 0.000000 4 C 1.580585 2.143309 2.289461 0.000000 5 H 2.236131 3.022533 2.491182 1.136294 0.000000 6 H 2.294180 2.340401 2.898427 1.114588 1.776448 7 C 2.829931 3.100298 3.919234 2.565606 3.445521 8 H 3.920998 4.074442 5.019705 3.507047 4.351053 9 C 2.521000 2.748168 3.511776 3.027783 3.910298 10 H 3.457187 3.538859 4.367125 4.091427 4.975868 11 C 1.539790 2.102997 2.199347 2.724153 3.382169 12 H 2.181467 3.011218 2.456881 3.263981 3.609373 13 C 2.595832 3.146581 3.528452 1.563782 2.162407 14 H 2.965456 3.807118 3.719049 2.191961 2.327789 15 H 3.552633 3.983039 4.422990 2.207789 2.574462 16 H 2.140905 2.209885 2.571121 3.549424 4.277675 6 7 8 9 10 6 H 0.000000 7 C 3.135084 0.000000 8 H 3.905485 1.107884 0.000000 9 C 3.725299 1.344667 2.127808 0.000000 10 H 4.737117 2.136605 2.499977 1.070132 0.000000 11 C 3.576469 2.515260 3.536673 1.568887 2.257761 12 H 4.261257 3.188616 4.169262 2.317210 2.852853 13 C 2.208775 1.527984 2.235978 2.535433 3.519910 14 H 3.088539 2.081036 2.736415 2.818112 3.728293 15 H 2.433495 2.298679 2.577290 3.513921 4.423042 16 H 4.220834 3.258624 4.175204 2.087009 2.371750 11 12 13 14 15 11 C 0.000000 12 H 1.087277 0.000000 13 C 2.964658 3.443381 0.000000 14 H 3.048955 3.154098 1.148201 0.000000 15 H 4.067145 4.539154 1.109945 1.786205 0.000000 16 H 1.100416 1.761425 3.923068 4.125770 4.996974 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 0.212648 -1.378006 -0.172272 2 1 0 0.422654 -1.417037 -1.312477 3 1 0 0.330852 -2.444863 0.146711 4 6 0 -1.270625 -0.833226 -0.135301 5 1 0 -1.858981 -1.378431 0.669530 6 1 0 -1.865449 -0.992160 -1.064402 7 6 0 -0.077338 1.436787 -0.209052 8 1 0 -0.245918 2.506744 -0.441822 9 6 0 1.174951 0.951880 -0.139996 10 1 0 2.055567 1.545305 -0.272454 11 6 0 1.396893 -0.529554 0.326373 12 1 0 1.626440 -0.750403 1.365943 13 6 0 -1.311233 0.675626 0.273515 14 1 0 -1.165628 0.716087 1.411728 15 1 0 -2.327520 1.089874 0.107573 16 1 0 2.276204 -0.816159 -0.269936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6267987 4.2792360 2.4637683 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 144.8594288575 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988060 0.006722 0.015068 0.153181 Ang= 17.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.242957368191E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005456913 -0.011740156 -0.043989552 2 1 -0.005454790 -0.004926092 0.015714611 3 1 -0.012967859 0.009563209 0.000648768 4 6 0.005301630 0.011463060 0.030544880 5 1 0.009322595 0.004926116 -0.010174651 6 1 0.012517258 0.005082150 0.005370123 7 6 -0.012634753 0.003776219 0.004907594 8 1 0.003225935 -0.010973714 -0.001835952 9 6 -0.013974492 -0.031972003 0.034394415 10 1 0.004320086 0.000519842 -0.005008026 11 6 -0.021666177 0.017160121 -0.034262987 12 1 -0.007243005 0.011223233 0.002942019 13 6 0.026382082 -0.001777922 0.014998459 14 1 -0.003691962 -0.004806368 -0.012442705 15 1 0.012008115 0.007043723 -0.006052115 16 1 0.010012250 -0.004561418 0.004245118 ------------------------------------------------------------------- Cartesian Forces: Max 0.043989552 RMS 0.014838737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038023218 RMS 0.008902234 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 --- 0.00603 0.01215 0.01437 0.02270 0.03035 Eigenvalues --- 0.03411 0.03791 0.04260 0.04509 0.05719 Eigenvalues --- 0.05816 0.06092 0.06488 0.08281 0.08658 Eigenvalues --- 0.09081 0.10029 0.10653 0.11158 0.12233 Eigenvalues --- 0.13455 0.15743 0.15883 0.16729 0.19969 Eigenvalues --- 0.20751 0.21666 0.27379 0.28315 0.32497 Eigenvalues --- 0.32590 0.32790 0.32926 0.33020 0.33032 Eigenvalues --- 0.33051 0.33758 0.35479 0.35670 0.46119 Eigenvalues --- 0.53356 0.58182 RFO step: Lambda=-2.81268893D-02 EMin= 6.03346947D-03 Quartic linear search produced a step of -0.09064. Iteration 1 RMS(Cart)= 0.04885674 RMS(Int)= 0.00193908 Iteration 2 RMS(Cart)= 0.00204605 RMS(Int)= 0.00086132 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00086131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19216 -0.01637 -0.00580 -0.03804 -0.04384 2.14832 R2 2.11608 -0.01261 -0.00155 -0.03142 -0.03298 2.08310 R3 2.98687 -0.03802 -0.02783 -0.03945 -0.06724 2.91964 R4 2.90978 -0.00375 -0.00002 -0.00948 -0.00922 2.90056 R5 2.14728 -0.01389 -0.00338 -0.03320 -0.03659 2.11070 R6 2.10627 -0.01067 -0.00077 -0.02728 -0.02805 2.07822 R7 2.95512 -0.01713 -0.00262 -0.05085 -0.05374 2.90138 R8 2.09360 -0.00983 -0.00261 -0.02161 -0.02422 2.06937 R9 2.54105 -0.01707 -0.00075 -0.02558 -0.02636 2.51470 R10 2.88747 -0.02886 -0.02235 -0.02810 -0.05072 2.83676 R11 2.02226 0.00350 0.00157 0.00681 0.00838 2.03064 R12 2.96477 -0.03434 0.01961 -0.19346 -0.17360 2.79116 R13 2.05466 0.00167 0.00261 0.00162 0.00423 2.05889 R14 2.07948 0.00734 0.00061 0.01822 0.01883 2.09832 R15 2.16978 -0.01291 -0.00413 -0.03035 -0.03449 2.13530 R16 2.09749 -0.00969 -0.00044 -0.02476 -0.02520 2.07229 A1 1.80167 -0.00119 0.00298 0.00817 0.01130 1.81297 A2 1.77672 0.00500 -0.01377 0.05647 0.04463 1.82136 A3 1.76972 0.00526 0.00705 0.04070 0.04777 1.81749 A4 2.00510 -0.00280 -0.00316 -0.04474 -0.04909 1.95601 A5 1.93001 0.01017 -0.00162 0.03222 0.02621 1.95622 A6 2.12263 -0.01366 0.00770 -0.06096 -0.05391 2.06872 A7 1.91463 -0.00041 -0.00808 0.01606 0.00739 1.92202 A8 2.01769 -0.01112 0.00277 -0.08265 -0.07985 1.93784 A9 1.94233 0.00680 0.00131 0.01894 0.02015 1.96248 A10 1.81901 0.00303 0.00173 0.01979 0.02090 1.83992 A11 1.83832 -0.00076 0.00369 0.01617 0.01931 1.85763 A12 1.91947 0.00297 -0.00144 0.02052 0.01876 1.93822 A13 2.09528 0.00731 0.00330 0.02844 0.03156 2.12685 A14 2.00928 0.00295 -0.00567 0.01675 0.01086 2.02014 A15 2.16060 -0.00997 0.00229 -0.03791 -0.03586 2.12474 A16 2.16523 -0.00112 -0.00080 -0.00020 -0.00219 2.16305 A17 2.08005 0.00445 -0.00389 0.02618 0.02188 2.10193 A18 2.03086 -0.00289 0.00457 -0.01704 -0.01366 2.01720 A19 1.89151 0.00770 -0.00874 0.04707 0.03827 1.92977 A20 1.93915 0.00440 -0.00179 0.01799 0.01551 1.95466 A21 1.87084 -0.00311 0.00249 0.00341 0.00346 1.87430 A22 2.10120 -0.01422 0.00860 -0.11303 -0.10394 1.99726 A23 1.77000 0.00569 0.00080 0.05920 0.05906 1.82906 A24 1.87184 0.00000 -0.00118 -0.00279 -0.00267 1.86916 A25 1.95748 0.00574 0.00194 0.00976 0.01067 1.96814 A26 1.86488 -0.00162 0.00275 0.00691 0.00902 1.87390 A27 1.92282 0.00242 -0.00061 0.01184 0.01041 1.93323 A28 1.76513 0.00273 -0.00559 0.04431 0.03876 1.80389 A29 2.10164 -0.01020 -0.00006 -0.07056 -0.07029 2.03134 A30 1.82468 0.00129 0.00152 0.00986 0.01193 1.83661 D1 2.44157 -0.00527 -0.00147 -0.06075 -0.06267 2.37890 D2 0.39170 -0.00161 0.00046 -0.04395 -0.04393 0.34777 D3 -1.81428 -0.00243 -0.00112 -0.01997 -0.02157 -1.83585 D4 0.50831 -0.00563 0.00318 -0.08496 -0.08017 0.42814 D5 -1.54156 -0.00198 0.00510 -0.06815 -0.06143 -1.60300 D6 2.53565 -0.00280 0.00352 -0.04418 -0.03908 2.49657 D7 -1.89648 -0.00127 -0.00004 0.00424 0.00310 -1.89338 D8 2.33684 0.00239 0.00188 0.02104 0.02183 2.35867 D9 0.13086 0.00157 0.00030 0.04502 0.04419 0.17505 D10 1.24575 0.00461 -0.00591 0.04546 0.03910 1.28485 D11 -2.69180 -0.00441 -0.00306 -0.05277 -0.05668 -2.74848 D12 -0.65188 -0.00386 -0.00402 -0.04435 -0.04927 -0.70115 D13 -3.13558 0.00921 0.00024 0.08464 0.08603 -3.04956 D14 -0.78995 0.00019 0.00309 -0.01359 -0.00976 -0.79971 D15 1.24998 0.00074 0.00214 -0.00517 -0.00235 1.24763 D16 -0.70303 0.00069 0.00264 -0.02789 -0.02510 -0.72813 D17 1.64260 -0.00833 0.00549 -0.12611 -0.12088 1.52172 D18 -2.60066 -0.00777 0.00454 -0.11769 -0.11347 -2.71413 D19 0.56162 -0.00092 0.00376 -0.04337 -0.03967 0.52195 D20 -1.35735 -0.00595 0.00794 -0.10389 -0.09617 -1.45352 D21 2.95351 -0.00778 0.00498 -0.12482 -0.12034 2.83318 D22 2.63526 0.00172 -0.00305 -0.00456 -0.00742 2.62785 D23 0.71629 -0.00331 0.00113 -0.06508 -0.06391 0.65238 D24 -1.25603 -0.00513 -0.00183 -0.08600 -0.08808 -1.34411 D25 -1.69738 0.00614 0.00016 0.03536 0.03592 -1.66146 D26 2.66684 0.00110 0.00435 -0.02516 -0.02058 2.64626 D27 0.69452 -0.00072 0.00138 -0.04609 -0.04475 0.64977 D28 0.02953 0.00090 -0.00178 0.00805 0.00632 0.03585 D29 3.03904 0.00480 -0.00253 0.09035 0.08800 3.12704 D30 -2.89914 -0.00127 -0.00061 -0.03675 -0.03756 -2.93670 D31 0.11037 0.00263 -0.00136 0.04555 0.04411 0.15449 D32 2.60514 -0.00218 0.00047 -0.05135 -0.05066 2.55448 D33 -1.69670 -0.00035 0.00136 -0.01612 -0.01413 -1.71083 D34 0.29916 -0.00165 -0.00078 -0.00523 -0.00664 0.29252 D35 -0.73988 0.00048 0.00031 -0.00683 -0.00654 -0.74642 D36 1.24147 0.00231 0.00120 0.02841 0.02999 1.27146 D37 -3.04586 0.00101 -0.00094 0.03929 0.03748 -3.00838 D38 0.59139 -0.00052 -0.00286 -0.01379 -0.01687 0.57452 D39 -1.66699 -0.00199 0.00149 0.01415 0.01485 -1.65214 D40 2.55716 0.00130 -0.00281 0.03310 0.03186 2.58902 D41 -2.67228 0.00316 -0.00394 0.06323 0.05885 -2.61343 D42 1.35253 0.00169 0.00041 0.09116 0.09056 1.44309 D43 -0.70651 0.00498 -0.00389 0.11012 0.10758 -0.59893 Item Value Threshold Converged? Maximum Force 0.038023 0.000450 NO RMS Force 0.008902 0.000300 NO Maximum Displacement 0.197346 0.001800 NO RMS Displacement 0.049438 0.001200 NO Predicted change in Energy=-1.850149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648010 -1.252670 -0.021625 2 1 0 1.007280 -1.353648 -1.095466 3 1 0 1.032776 -2.159942 0.472280 4 6 0 -0.893103 -1.260400 -0.130948 5 1 0 -1.331355 -1.913230 0.662328 6 1 0 -1.218884 -1.700402 -1.084734 7 6 0 -0.586295 1.237588 -0.376738 8 1 0 -1.076266 2.120457 -0.800578 9 6 0 0.715473 1.221112 -0.101159 10 1 0 1.368470 2.063335 -0.238820 11 6 0 1.340463 0.019138 0.487259 12 1 0 1.414998 0.036129 1.574091 13 6 0 -1.501903 0.134788 0.069287 14 1 0 -1.593877 0.306060 1.182389 15 1 0 -2.529011 0.169377 -0.313338 16 1 0 2.376968 0.014646 0.089032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.136841 0.000000 3 H 1.102328 1.763118 0.000000 4 C 1.545006 2.133178 2.209541 0.000000 5 H 2.195910 2.978622 2.384555 1.116934 0.000000 6 H 2.194529 2.253033 2.775867 1.099746 1.763568 7 C 2.801964 3.125790 3.858164 2.528733 3.400358 8 H 3.867542 4.061715 4.938627 3.451397 4.298348 9 C 2.475980 2.775462 3.443985 2.957415 3.820539 10 H 3.400313 3.541198 4.295861 4.021638 4.890215 11 C 1.534910 2.121455 2.200746 2.647303 3.302016 12 H 2.189882 3.037146 2.486525 3.148885 3.489093 13 C 2.560357 3.141352 3.442787 1.535343 2.138963 14 H 2.984183 3.835267 3.672155 2.160957 2.294478 15 H 3.492961 3.928954 4.327730 2.180303 2.592982 16 H 2.146539 2.269650 2.585065 3.516746 4.218654 6 7 8 9 10 6 H 0.000000 7 C 3.087590 0.000000 8 H 3.834063 1.095066 0.000000 9 C 3.639285 1.330720 2.123284 0.000000 10 H 4.644964 2.126497 2.509098 1.074568 0.000000 11 C 3.460958 2.437931 3.451760 1.477021 2.169498 12 H 4.125800 3.042107 4.023664 2.167945 2.719996 13 C 2.186272 1.501147 2.209233 2.475056 3.471781 14 H 3.050632 2.076979 2.737173 2.796052 3.726037 15 H 2.409887 2.217936 2.480843 3.417285 4.333935 16 H 4.153224 3.239362 4.141338 2.062111 2.306878 11 12 13 14 15 11 C 0.000000 12 H 1.089518 0.000000 13 C 2.875259 3.283668 0.000000 14 H 3.029171 3.046247 1.129951 0.000000 15 H 3.954283 4.374397 1.096608 1.769282 0.000000 16 H 1.110382 1.769534 3.880781 4.128918 4.924883 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 0.099784 -1.382271 -0.189880 2 1 0 0.287423 -1.501994 -1.304719 3 1 0 0.095838 -2.417013 0.190146 4 6 0 -1.296871 -0.727185 -0.104664 5 1 0 -1.904640 -1.220298 0.692203 6 1 0 -1.860533 -0.876861 -1.037038 7 6 0 0.035758 1.418798 -0.220190 8 1 0 -0.059343 2.467934 -0.519252 9 6 0 1.221175 0.823844 -0.112337 10 1 0 2.159352 1.322007 -0.274679 11 6 0 1.313831 -0.588058 0.311381 12 1 0 1.480635 -0.728218 1.378893 13 6 0 -1.224457 0.761711 0.263067 14 1 0 -1.138370 0.827529 1.387810 15 1 0 -2.164511 1.269409 0.015900 16 1 0 2.208830 -0.983530 -0.213526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7880046 4.4733483 2.5678399 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 146.5712611203 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999238 0.007234 0.002848 0.038238 Ang= 4.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.651434446959E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0003 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 0.001442284 -0.009475198 -0.026655122 2 1 -0.001421129 -0.002351306 0.007757067 3 1 -0.003179275 0.002789368 0.004254728 4 6 0.002436726 0.000622408 0.017270888 5 1 0.003589330 -0.000709946 -0.003493823 6 1 0.002036715 0.000999429 -0.002197831 7 6 -0.019430224 0.012039066 -0.001805125 8 1 0.001247942 -0.004135781 -0.001690349 9 6 -0.007103413 0.009473198 0.005177769 10 1 0.002826056 0.005480421 -0.005286401 11 6 0.008012709 -0.014731182 -0.006916845 12 1 -0.002854297 0.002341244 0.006815303 13 6 0.008112985 0.001088843 0.010954958 14 1 -0.003585498 -0.002110134 -0.003989430 15 1 0.001009992 0.003610399 -0.005353783 16 1 0.006859094 -0.004930829 0.005157994 ------------------------------------------------------------------- Cartesian Forces: Max 0.026655122 RMS 0.007605548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023501996 RMS 0.004161454 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= -1.78D-02 DEPred=-1.85D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 8.4853D-01 1.4651D+00 Trust test= 9.61D-01 RLast= 4.88D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01209 0.01427 0.02243 0.02985 Eigenvalues --- 0.03290 0.03809 0.04263 0.04553 0.05493 Eigenvalues --- 0.05680 0.06028 0.06358 0.08507 0.08973 Eigenvalues --- 0.09038 0.10025 0.10416 0.10823 0.11625 Eigenvalues --- 0.13076 0.15945 0.16008 0.18949 0.20367 Eigenvalues --- 0.21547 0.24594 0.27251 0.29561 0.32026 Eigenvalues --- 0.32574 0.32685 0.32920 0.32936 0.33029 Eigenvalues --- 0.33052 0.33817 0.35345 0.35724 0.42361 Eigenvalues --- 0.54523 0.59832 RFO step: Lambda=-1.19925213D-02 EMin= 5.95345342D-03 Quartic linear search produced a step of 0.16017. Iteration 1 RMS(Cart)= 0.04609267 RMS(Int)= 0.00211233 Iteration 2 RMS(Cart)= 0.00214218 RMS(Int)= 0.00109552 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00109552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14832 -0.00757 -0.00702 -0.02854 -0.03556 2.11276 R2 2.08310 -0.00150 -0.00528 -0.00816 -0.01344 2.06966 R3 2.91964 -0.00575 -0.01077 -0.02192 -0.03290 2.88674 R4 2.90056 0.00388 -0.00148 0.01006 0.00870 2.90926 R5 2.11070 -0.00347 -0.00586 -0.01468 -0.02054 2.09016 R6 2.07822 0.00090 -0.00449 -0.00009 -0.00458 2.07364 R7 2.90138 0.00483 -0.00861 0.01493 0.00604 2.90742 R8 2.06937 -0.00324 -0.00388 -0.01200 -0.01588 2.05350 R9 2.51470 0.00959 -0.00422 0.01493 0.01089 2.52558 R10 2.83676 -0.00326 -0.00812 -0.01336 -0.02149 2.81527 R11 2.03064 0.00669 0.00134 0.02039 0.02173 2.05237 R12 2.79116 0.02350 -0.02781 0.12238 0.09479 2.88596 R13 2.05889 0.00664 0.00068 0.02129 0.02197 2.08086 R14 2.09832 0.00457 0.00302 0.01625 0.01927 2.11758 R15 2.13530 -0.00396 -0.00552 -0.01600 -0.02152 2.11377 R16 2.07229 0.00104 -0.00404 0.00066 -0.00338 2.06891 A1 1.81297 -0.00039 0.00181 0.00990 0.01251 1.82548 A2 1.82136 0.00332 0.00715 0.05370 0.06185 1.88320 A3 1.81749 0.00277 0.00765 0.03427 0.04260 1.86008 A4 1.95601 -0.00007 -0.00786 -0.02920 -0.03986 1.91615 A5 1.95622 0.00158 0.00420 -0.00533 -0.00622 1.95001 A6 2.06872 -0.00598 -0.00863 -0.04282 -0.05196 2.01676 A7 1.92202 -0.00287 0.00118 -0.00305 -0.00319 1.91883 A8 1.93784 -0.00444 -0.01279 -0.04855 -0.06168 1.87615 A9 1.96248 0.00758 0.00323 0.04246 0.04607 2.00856 A10 1.83992 0.00156 0.00335 0.00461 0.00758 1.84749 A11 1.85763 -0.00003 0.00309 0.01473 0.01700 1.87463 A12 1.93822 -0.00207 0.00300 -0.00987 -0.00641 1.93182 A13 2.12685 0.00419 0.00506 0.02337 0.02763 2.15448 A14 2.02014 0.00244 0.00174 0.01532 0.01624 2.03638 A15 2.12474 -0.00633 -0.00574 -0.03013 -0.03631 2.08842 A16 2.16305 -0.00243 -0.00035 -0.01421 -0.01599 2.14705 A17 2.10193 -0.00063 0.00350 0.00021 0.00346 2.10539 A18 2.01720 0.00315 -0.00219 0.01680 0.01313 2.03033 A19 1.92977 0.00153 0.00613 0.01013 0.01537 1.94515 A20 1.95466 0.00077 0.00248 -0.01294 -0.01154 1.94313 A21 1.87430 -0.00228 0.00055 0.00477 0.00166 1.87596 A22 1.99726 -0.00462 -0.01665 -0.06073 -0.07758 1.91969 A23 1.82906 0.00605 0.00946 0.08507 0.09392 1.92299 A24 1.86916 -0.00113 -0.00043 -0.01650 -0.01485 1.85431 A25 1.96814 0.00416 0.00171 0.02416 0.02528 1.99342 A26 1.87390 -0.00160 0.00145 0.00649 0.00664 1.88054 A27 1.93323 0.00123 0.00167 -0.00140 -0.00080 1.93243 A28 1.80389 0.00232 0.00621 0.04178 0.04708 1.85097 A29 2.03134 -0.00648 -0.01126 -0.06490 -0.07570 1.95565 A30 1.83661 0.00044 0.00191 0.00119 0.00411 1.84072 D1 2.37890 -0.00302 -0.01004 -0.05783 -0.06795 2.31095 D2 0.34777 -0.00052 -0.00704 -0.03252 -0.04003 0.30774 D3 -1.83585 -0.00011 -0.00346 -0.01410 -0.01732 -1.85317 D4 0.42814 -0.00432 -0.01284 -0.08551 -0.09686 0.33128 D5 -1.60300 -0.00182 -0.00984 -0.06020 -0.06893 -1.67192 D6 2.49657 -0.00141 -0.00626 -0.04179 -0.04622 2.45035 D7 -1.89338 -0.00036 0.00050 0.00100 0.00024 -1.89314 D8 2.35867 0.00213 0.00350 0.02631 0.02817 2.38684 D9 0.17505 0.00255 0.00708 0.04472 0.05087 0.22592 D10 1.28485 0.00379 0.00626 0.05753 0.06377 1.34862 D11 -2.74848 -0.00055 -0.00908 -0.02646 -0.03562 -2.78410 D12 -0.70115 -0.00290 -0.00789 -0.05084 -0.05893 -0.76008 D13 -3.04956 0.00550 0.01378 0.08512 0.09902 -2.95053 D14 -0.79971 0.00116 -0.00156 0.00114 -0.00036 -0.80007 D15 1.24763 -0.00118 -0.00038 -0.02324 -0.02367 1.22396 D16 -0.72813 0.00083 -0.00402 -0.01178 -0.01503 -0.74316 D17 1.52172 -0.00352 -0.01936 -0.09576 -0.11442 1.40730 D18 -2.71413 -0.00586 -0.01817 -0.12014 -0.13773 -2.85186 D19 0.52195 0.00141 -0.00635 -0.02184 -0.02875 0.49320 D20 -1.45352 -0.00260 -0.01540 -0.08848 -0.10465 -1.55816 D21 2.83318 -0.00286 -0.01927 -0.09280 -0.11285 2.72033 D22 2.62785 0.00232 -0.00119 0.00902 0.00824 2.63608 D23 0.65238 -0.00169 -0.01024 -0.05763 -0.06766 0.58472 D24 -1.34411 -0.00195 -0.01411 -0.06194 -0.07587 -1.41997 D25 -1.66146 0.00312 0.00575 0.01773 0.02346 -1.63800 D26 2.64626 -0.00089 -0.00330 -0.04891 -0.05244 2.59382 D27 0.64977 -0.00115 -0.00717 -0.05322 -0.06064 0.58913 D28 0.03585 0.00115 0.00101 0.00920 0.01092 0.04677 D29 3.12704 0.00340 0.01410 0.07973 0.09327 -3.06287 D30 -2.93670 -0.00131 -0.00602 -0.05486 -0.06006 -2.99677 D31 0.15449 0.00094 0.00707 0.01566 0.02229 0.17678 D32 2.55448 -0.00081 -0.00811 -0.04562 -0.05406 2.50042 D33 -1.71083 0.00058 -0.00226 -0.00254 -0.00369 -1.71451 D34 0.29252 -0.00055 -0.00106 -0.00552 -0.00727 0.28525 D35 -0.74642 0.00174 -0.00105 0.01584 0.01370 -0.73272 D36 1.27146 0.00312 0.00480 0.05892 0.06408 1.33553 D37 -3.00838 0.00200 0.00600 0.05594 0.06049 -2.94789 D38 0.57452 -0.00062 -0.00270 -0.00595 -0.00856 0.56596 D39 -1.65214 0.00081 0.00238 0.05307 0.05433 -1.59781 D40 2.58902 0.00072 0.00510 0.05041 0.05788 2.64690 D41 -2.61343 0.00131 0.00943 0.05809 0.06769 -2.54574 D42 1.44309 0.00273 0.01451 0.11711 0.13058 1.57367 D43 -0.59893 0.00265 0.01723 0.11445 0.13412 -0.46481 Item Value Threshold Converged? Maximum Force 0.023502 0.000450 NO RMS Force 0.004161 0.000300 NO Maximum Displacement 0.128967 0.001800 NO RMS Displacement 0.046240 0.001200 NO Predicted change in Energy=-8.006661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663798 -1.278811 -0.072470 2 1 0 1.025103 -1.421895 -1.120785 3 1 0 1.001509 -2.174078 0.460397 4 6 0 -0.863007 -1.240403 -0.103204 5 1 0 -1.272905 -1.903624 0.681335 6 1 0 -1.184699 -1.672515 -1.059190 7 6 0 -0.621822 1.278710 -0.353491 8 1 0 -1.125960 2.125681 -0.811010 9 6 0 0.688552 1.255131 -0.091679 10 1 0 1.344658 2.100220 -0.278475 11 6 0 1.349488 -0.006857 0.458625 12 1 0 1.350126 0.017985 1.559488 13 6 0 -1.484619 0.152179 0.100316 14 1 0 -1.635399 0.301057 1.198623 15 1 0 -2.485685 0.197714 -0.340617 16 1 0 2.424606 -0.048156 0.145397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118024 0.000000 3 H 1.095217 1.751135 0.000000 4 C 1.527598 2.152527 2.160050 0.000000 5 H 2.170123 2.959821 2.301069 1.106065 0.000000 6 H 2.132032 2.224821 2.709283 1.097323 1.758015 7 C 2.876231 3.254899 3.901200 2.542979 3.409108 8 H 3.916534 4.160328 4.962915 3.449732 4.299300 9 C 2.534136 2.887697 3.487436 2.938564 3.797710 10 H 3.453095 3.635505 4.351243 4.008025 4.878897 11 C 1.539513 2.145249 2.194981 2.594691 3.244113 12 H 2.194542 3.059863 2.476828 3.040731 3.368089 13 C 2.587138 3.204294 3.423736 1.538540 2.146796 14 H 3.065611 3.927657 3.691146 2.160426 2.293383 15 H 3.488736 3.944291 4.292732 2.181199 2.632649 16 H 2.159264 2.334306 2.577590 3.505945 4.171519 6 7 8 9 10 6 H 0.000000 7 C 3.086190 0.000000 8 H 3.806749 1.086664 0.000000 9 C 3.607806 1.336482 2.137229 0.000000 10 H 4.608763 2.132499 2.527488 1.086068 0.000000 11 C 3.391207 2.489634 3.505358 1.527182 2.232289 12 H 4.017537 3.022829 4.024008 2.166694 2.777380 13 C 2.182640 1.489775 2.203148 2.444594 3.455887 14 H 3.032464 2.095758 2.761775 2.824162 3.781474 15 H 2.388864 2.154693 2.405655 3.354979 4.277256 16 H 4.137228 3.360087 4.271627 2.183723 2.441614 11 12 13 14 15 11 C 0.000000 12 H 1.101144 0.000000 13 C 2.861091 3.191077 0.000000 14 H 3.090625 3.020548 1.118561 0.000000 15 H 3.922906 4.284408 1.094819 1.761512 0.000000 16 H 1.120578 1.777227 3.914614 4.208904 4.940407 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 0.598287 -1.286814 -0.221295 2 1 0 0.837324 -1.386927 -1.308868 3 1 0 0.916854 -2.237281 0.219871 4 6 0 -0.915682 -1.135250 -0.085348 5 1 0 -1.294066 -1.816751 0.699356 6 1 0 -1.367304 -1.479243 -1.024402 7 6 0 -0.502236 1.370537 -0.215094 8 1 0 -0.981902 2.280143 -0.566343 9 6 0 0.822086 1.234385 -0.097553 10 1 0 1.520524 2.039795 -0.305019 11 6 0 1.433808 -0.105748 0.305096 12 1 0 1.549659 -0.153139 1.399103 13 6 0 -1.400495 0.282631 0.263468 14 1 0 -1.425190 0.369887 1.378347 15 1 0 -2.434815 0.429806 -0.063871 16 1 0 2.464306 -0.204736 -0.123820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6133976 4.5708753 2.5495087 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 146.3027258262 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983113 0.001431 0.003135 -0.182970 Ang= 21.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.893562091107E-03 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 0.006386842 0.005217820 -0.009311112 2 1 -0.000805309 -0.000114836 0.001896375 3 1 0.002594808 -0.001404700 0.005075959 4 6 -0.003961416 0.001004327 0.004656841 5 1 0.000056567 -0.001891066 0.000571213 6 1 -0.004346806 -0.000146123 -0.004462997 7 6 0.003667857 0.004458088 0.002870765 8 1 0.000922053 -0.000166007 0.000200627 9 6 0.009821731 -0.012404748 0.001632698 10 1 0.000329293 -0.002321262 -0.000919539 11 6 -0.001169548 0.009437643 -0.008269162 12 1 -0.001820647 0.000395116 0.001559624 13 6 -0.000405720 -0.003800057 0.005806366 14 1 -0.001743345 -0.000431844 -0.000508311 15 1 -0.003879419 -0.000753009 -0.003698203 16 1 -0.005646942 0.002920658 0.002898857 ------------------------------------------------------------------- Cartesian Forces: Max 0.012404748 RMS 0.004259910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016763586 RMS 0.002664373 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= -5.62D-03 DEPred=-8.01D-03 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 1.4270D+00 1.4922D+00 Trust test= 7.02D-01 RLast= 4.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.01203 0.01426 0.02139 0.03023 Eigenvalues --- 0.03433 0.03896 0.04252 0.04580 0.05422 Eigenvalues --- 0.05586 0.05961 0.06227 0.08659 0.09157 Eigenvalues --- 0.09458 0.10123 0.10382 0.10740 0.12001 Eigenvalues --- 0.12945 0.15960 0.16085 0.18872 0.20427 Eigenvalues --- 0.21619 0.27172 0.27303 0.31267 0.31811 Eigenvalues --- 0.32600 0.32718 0.32914 0.33021 0.33051 Eigenvalues --- 0.33514 0.34728 0.35404 0.38483 0.43661 Eigenvalues --- 0.54594 0.59408 RFO step: Lambda=-3.05409064D-03 EMin= 5.79810730D-03 Quartic linear search produced a step of -0.10529. Iteration 1 RMS(Cart)= 0.03257688 RMS(Int)= 0.00080056 Iteration 2 RMS(Cart)= 0.00088250 RMS(Int)= 0.00021931 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00021931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11276 -0.00202 0.00374 -0.01365 -0.00991 2.10285 R2 2.06966 0.00442 0.00142 0.00970 0.01112 2.08078 R3 2.88674 0.00798 0.00346 0.01002 0.01362 2.90036 R4 2.90926 -0.00116 -0.00092 -0.00176 -0.00285 2.90641 R5 2.09016 0.00152 0.00216 -0.00003 0.00213 2.09229 R6 2.07364 0.00522 0.00048 0.01445 0.01493 2.08857 R7 2.90742 -0.00103 -0.00064 0.00628 0.00591 2.91333 R8 2.05350 -0.00064 0.00167 -0.00499 -0.00332 2.05018 R9 2.52558 0.00096 -0.00115 0.00650 0.00524 2.53083 R10 2.81527 0.00640 0.00226 0.01002 0.01231 2.82758 R11 2.05237 -0.00145 -0.00229 0.00320 0.00091 2.05328 R12 2.88596 -0.01676 -0.00998 -0.03951 -0.04966 2.83630 R13 2.08086 0.00157 -0.00231 0.01156 0.00925 2.09011 R14 2.11758 -0.00634 -0.00203 -0.01153 -0.01356 2.10403 R15 2.11377 -0.00032 0.00227 -0.00554 -0.00328 2.11050 R16 2.06891 0.00501 0.00036 0.01395 0.01430 2.08321 A1 1.82548 0.00082 -0.00132 0.01509 0.01379 1.83927 A2 1.88320 0.00052 -0.00651 0.01833 0.01192 1.89512 A3 1.86008 -0.00090 -0.00449 0.02429 0.01987 1.87995 A4 1.91615 0.00006 0.00420 -0.00936 -0.00536 1.91080 A5 1.95001 -0.00171 0.00065 -0.02277 -0.02175 1.92826 A6 2.01676 0.00124 0.00547 -0.01893 -0.01401 2.00275 A7 1.91883 0.00122 0.00034 -0.00825 -0.00770 1.91113 A8 1.87615 0.00197 0.00649 0.00873 0.01511 1.89126 A9 2.00856 -0.00275 -0.00485 0.00126 -0.00354 2.00502 A10 1.84749 -0.00055 -0.00080 0.00028 -0.00041 1.84709 A11 1.87463 0.00064 -0.00179 0.01434 0.01251 1.88714 A12 1.93182 -0.00038 0.00067 -0.01677 -0.01603 1.91578 A13 2.15448 -0.00142 -0.00291 0.00060 -0.00240 2.15208 A14 2.03638 0.00002 -0.00171 0.00235 0.00056 2.03695 A15 2.08842 0.00144 0.00382 0.00195 0.00496 2.09338 A16 2.14705 0.00043 0.00168 0.00185 0.00395 2.15101 A17 2.10539 0.00165 -0.00036 -0.00428 -0.00528 2.10011 A18 2.03033 -0.00207 -0.00138 0.00256 0.00160 2.03193 A19 1.94515 0.00085 -0.00162 -0.00404 -0.00649 1.93866 A20 1.94313 0.00012 0.00121 -0.01067 -0.00931 1.93382 A21 1.87596 0.00133 -0.00017 0.02254 0.02300 1.89895 A22 1.91969 0.00003 0.00817 -0.01858 -0.01025 1.90944 A23 1.92299 -0.00252 -0.00989 0.01492 0.00524 1.92823 A24 1.85431 0.00013 0.00156 -0.00268 -0.00136 1.85295 A25 1.99342 -0.00316 -0.00266 -0.00734 -0.00999 1.98343 A26 1.88054 0.00114 -0.00070 0.01149 0.01093 1.89147 A27 1.93243 -0.00022 0.00008 -0.00726 -0.00737 1.92506 A28 1.85097 0.00055 -0.00496 0.02304 0.01809 1.86906 A29 1.95565 0.00223 0.00797 -0.01990 -0.01211 1.94354 A30 1.84072 -0.00032 -0.00043 0.00402 0.00359 1.84431 D1 2.31095 -0.00053 0.00716 -0.02227 -0.01511 2.29584 D2 0.30774 -0.00158 0.00421 -0.02311 -0.01884 0.28890 D3 -1.85317 -0.00070 0.00182 -0.00889 -0.00713 -1.86031 D4 0.33128 -0.00180 0.01020 -0.04504 -0.03503 0.29625 D5 -1.67192 -0.00286 0.00726 -0.04589 -0.03876 -1.71068 D6 2.45035 -0.00197 0.00487 -0.03166 -0.02705 2.42330 D7 -1.89314 -0.00051 -0.00003 0.01006 0.00996 -1.88318 D8 2.38684 -0.00157 -0.00297 0.00922 0.00623 2.39307 D9 0.22592 -0.00068 -0.00536 0.02345 0.01793 0.24386 D10 1.34862 -0.00121 -0.00671 -0.03191 -0.03865 1.30997 D11 -2.78410 -0.00047 0.00375 -0.06665 -0.06295 -2.84706 D12 -0.76008 0.00053 0.00620 -0.06240 -0.05618 -0.81625 D13 -2.95053 -0.00160 -0.01043 -0.01164 -0.02223 -2.97277 D14 -0.80007 -0.00086 0.00004 -0.04638 -0.04654 -0.84662 D15 1.22396 0.00014 0.00249 -0.04213 -0.03977 1.18419 D16 -0.74316 -0.00198 0.00158 -0.06102 -0.05937 -0.80253 D17 1.40730 -0.00125 0.01205 -0.09576 -0.08368 1.32362 D18 -2.85186 -0.00024 0.01450 -0.09151 -0.07690 -2.92876 D19 0.49320 -0.00142 0.00303 -0.01125 -0.00837 0.48483 D20 -1.55816 -0.00100 0.01102 -0.04337 -0.03235 -1.59051 D21 2.72033 -0.00115 0.01188 -0.05082 -0.03887 2.68145 D22 2.63608 -0.00121 -0.00087 -0.01019 -0.01125 2.62483 D23 0.58472 -0.00079 0.00712 -0.04231 -0.03523 0.54949 D24 -1.41997 -0.00094 0.00799 -0.04976 -0.04176 -1.46173 D25 -1.63800 -0.00170 -0.00247 -0.01054 -0.01321 -1.65121 D26 2.59382 -0.00127 0.00552 -0.04267 -0.03719 2.55663 D27 0.58913 -0.00142 0.00639 -0.05011 -0.04372 0.54541 D28 0.04677 0.00037 -0.00115 0.00400 0.00269 0.04946 D29 -3.06287 -0.00013 -0.00982 -0.00095 -0.01075 -3.07362 D30 -2.99677 -0.00009 0.00632 -0.05767 -0.05144 -3.04821 D31 0.17678 -0.00060 -0.00235 -0.06262 -0.06489 0.11189 D32 2.50042 -0.00028 0.00569 -0.02924 -0.02347 2.47695 D33 -1.71451 -0.00030 0.00039 -0.00384 -0.00359 -1.71810 D34 0.28525 0.00076 0.00077 0.00425 0.00491 0.29016 D35 -0.73272 0.00007 -0.00144 0.02824 0.02699 -0.70573 D36 1.33553 0.00004 -0.00675 0.05364 0.04687 1.38240 D37 -2.94789 0.00110 -0.00637 0.06173 0.05537 -2.89252 D38 0.56596 0.00171 0.00090 0.08386 0.08466 0.65062 D39 -1.59781 0.00094 -0.00572 0.11377 0.10812 -1.48969 D40 2.64690 0.00226 -0.00609 0.11926 0.11279 2.75969 D41 -2.54574 0.00120 -0.00713 0.07924 0.07205 -2.47369 D42 1.57367 0.00043 -0.01375 0.10915 0.09551 1.66919 D43 -0.46481 0.00175 -0.01412 0.11463 0.10018 -0.36463 Item Value Threshold Converged? Maximum Force 0.016764 0.000450 NO RMS Force 0.002664 0.000300 NO Maximum Displacement 0.145848 0.001800 NO RMS Displacement 0.032653 0.001200 NO Predicted change in Energy=-1.841167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673028 -1.269741 -0.098413 2 1 0 1.027140 -1.408930 -1.144124 3 1 0 1.022432 -2.158900 0.449069 4 6 0 -0.861500 -1.240777 -0.101444 5 1 0 -1.245553 -1.921698 0.682597 6 1 0 -1.215677 -1.656939 -1.062115 7 6 0 -0.614281 1.279451 -0.331861 8 1 0 -1.113561 2.122432 -0.797834 9 6 0 0.706408 1.235680 -0.113980 10 1 0 1.376023 2.059282 -0.346111 11 6 0 1.339906 0.000302 0.456318 12 1 0 1.272946 0.029036 1.559955 13 6 0 -1.484382 0.151155 0.125031 14 1 0 -1.651050 0.288186 1.220817 15 1 0 -2.483985 0.202557 -0.336930 16 1 0 2.425848 -0.028758 0.212286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112781 0.000000 3 H 1.101101 1.760893 0.000000 4 C 1.534804 2.163889 2.166844 0.000000 5 H 2.171630 2.960570 2.292282 1.107191 0.000000 6 H 2.155423 2.257977 2.746775 1.105224 1.764939 7 C 2.865317 3.252910 3.887279 2.542785 3.416868 8 H 3.897169 4.144035 4.944394 3.443786 4.308606 9 C 2.505692 2.856226 3.455440 2.931097 3.796540 10 H 3.411444 3.575897 4.307017 3.994591 4.876382 11 C 1.538006 2.155267 2.182429 2.587965 3.229533 12 H 2.190184 3.072493 2.466554 2.988064 3.304233 13 C 2.592931 3.217508 3.424247 1.541670 2.159777 14 H 3.093355 3.955484 3.705581 2.170136 2.310346 15 H 3.491602 3.946701 4.299911 2.184290 2.661880 16 H 2.170012 2.387699 2.561865 3.517680 4.157355 6 7 8 9 10 6 H 0.000000 7 C 3.085017 0.000000 8 H 3.789975 1.084909 0.000000 9 C 3.600085 1.339256 2.136884 0.000000 10 H 4.586923 2.137673 2.531021 1.086549 0.000000 11 C 3.403394 2.465015 3.477907 1.500906 2.210112 12 H 3.988860 2.950277 3.954351 2.139863 2.786685 13 C 2.179615 1.496289 2.207968 2.456192 3.470567 14 H 3.030650 2.113837 2.779983 2.870023 3.841251 15 H 2.364788 2.157666 2.403418 3.360902 4.283360 16 H 4.187574 3.354086 4.263259 2.159103 2.402884 11 12 13 14 15 11 C 0.000000 12 H 1.106039 0.000000 13 C 2.847650 3.110752 0.000000 14 H 3.100509 2.954983 1.116827 0.000000 15 H 3.910537 4.212222 1.102387 1.768527 0.000000 16 H 1.113403 1.774468 3.915339 4.211732 4.945868 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 0.403695 -1.354305 -0.235828 2 1 0 0.631749 -1.489570 -1.316557 3 1 0 0.582050 -2.337988 0.225669 4 6 0 -1.078356 -0.982386 -0.091518 5 1 0 -1.544726 -1.617457 0.686334 6 1 0 -1.594166 -1.234653 -1.035881 7 6 0 -0.278017 1.428551 -0.203759 8 1 0 -0.605852 2.394741 -0.572580 9 6 0 1.010359 1.073835 -0.115043 10 1 0 1.830539 1.741784 -0.363514 11 6 0 1.386570 -0.311589 0.322888 12 1 0 1.416297 -0.352326 1.427777 13 6 0 -1.344720 0.492390 0.270188 14 1 0 -1.387458 0.579801 1.382769 15 1 0 -2.339376 0.801137 -0.091189 16 1 0 2.413762 -0.564447 -0.024395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6331437 4.5766792 2.5681569 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 146.4180936931 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997037 0.000406 0.003543 0.076839 Ang= 8.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.127520171552E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 0.002132074 0.000957648 -0.004445510 2 1 -0.000531052 0.000150417 0.001052084 3 1 0.001420292 -0.000544026 0.002160243 4 6 -0.002285772 0.000784804 0.001943256 5 1 -0.000087402 -0.000428916 -0.000225622 6 1 -0.001265365 0.000714769 -0.000727623 7 6 0.003718846 0.001159874 0.001464816 8 1 0.000254006 0.000369781 0.000687384 9 6 -0.000601439 0.000405193 -0.002360707 10 1 -0.000749056 -0.000913975 -0.000968607 11 6 0.002934660 0.000219298 -0.001196865 12 1 -0.000793592 -0.000671795 0.001156153 13 6 -0.000152677 -0.001831179 0.002744396 14 1 -0.000730524 -0.000205311 -0.001301348 15 1 -0.000835994 -0.000713596 -0.001484752 16 1 -0.002427005 0.000547012 0.001502701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445510 RMS 0.001514473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003163160 RMS 0.000803566 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.17D-03 DEPred=-1.84D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 2.4000D+00 1.0398D+00 Trust test= 1.18D+00 RLast= 3.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00562 0.01147 0.01427 0.01993 0.03026 Eigenvalues --- 0.03432 0.03938 0.04337 0.04656 0.05423 Eigenvalues --- 0.05595 0.05968 0.06228 0.08555 0.09145 Eigenvalues --- 0.09370 0.09935 0.10241 0.10632 0.11781 Eigenvalues --- 0.12878 0.15964 0.16120 0.18672 0.20408 Eigenvalues --- 0.21558 0.27069 0.28186 0.30897 0.31994 Eigenvalues --- 0.32587 0.32622 0.32912 0.33016 0.33028 Eigenvalues --- 0.33542 0.35191 0.35403 0.38770 0.41878 Eigenvalues --- 0.54517 0.59445 RFO step: Lambda=-4.58115552D-04 EMin= 5.61627221D-03 Quartic linear search produced a step of 0.43901. Iteration 1 RMS(Cart)= 0.02803703 RMS(Int)= 0.00064543 Iteration 2 RMS(Cart)= 0.00071299 RMS(Int)= 0.00024513 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10285 -0.00118 -0.00435 -0.00400 -0.00835 2.09450 R2 2.08078 0.00196 0.00488 0.00408 0.00897 2.08974 R3 2.90036 0.00316 0.00598 0.00278 0.00890 2.90926 R4 2.90641 -0.00005 -0.00125 -0.00068 -0.00207 2.90434 R5 2.09229 0.00013 0.00093 -0.00136 -0.00042 2.09186 R6 2.08857 0.00077 0.00656 -0.00178 0.00478 2.09335 R7 2.91333 -0.00142 0.00260 -0.00560 -0.00272 2.91061 R8 2.05018 -0.00012 -0.00146 -0.00040 -0.00186 2.04833 R9 2.53083 -0.00211 0.00230 -0.00713 -0.00497 2.52585 R10 2.82758 0.00233 0.00540 0.00170 0.00721 2.83478 R11 2.05328 -0.00095 0.00040 -0.00283 -0.00243 2.05085 R12 2.83630 -0.00005 -0.02180 0.01743 -0.00462 2.83168 R13 2.09011 0.00118 0.00406 0.00358 0.00764 2.09775 R14 2.10403 -0.00271 -0.00595 -0.00621 -0.01217 2.09186 R15 2.11050 -0.00119 -0.00144 -0.00555 -0.00699 2.10351 R16 2.08321 0.00135 0.00628 0.00097 0.00724 2.09046 A1 1.83927 0.00031 0.00605 0.00393 0.01002 1.84930 A2 1.89512 0.00010 0.00523 0.00283 0.00822 1.90334 A3 1.87995 -0.00010 0.00872 0.00362 0.01258 1.89252 A4 1.91080 0.00054 -0.00235 0.00502 0.00230 1.91309 A5 1.92826 -0.00090 -0.00955 -0.00761 -0.01720 1.91106 A6 2.00275 0.00008 -0.00615 -0.00671 -0.01355 1.98920 A7 1.91113 0.00041 -0.00338 0.00414 0.00079 1.91193 A8 1.89126 0.00058 0.00663 0.00130 0.00787 1.89914 A9 2.00502 -0.00035 -0.00155 0.00245 0.00083 2.00586 A10 1.84709 -0.00008 -0.00018 -0.00036 -0.00051 1.84658 A11 1.88714 0.00009 0.00549 0.00155 0.00701 1.89415 A12 1.91578 -0.00063 -0.00704 -0.00929 -0.01623 1.89955 A13 2.15208 -0.00085 -0.00105 -0.00311 -0.00421 2.14787 A14 2.03695 -0.00020 0.00025 0.00009 0.00028 2.03723 A15 2.09338 0.00106 0.00218 0.00343 0.00467 2.09806 A16 2.15101 -0.00046 0.00174 -0.00206 0.00012 2.15113 A17 2.10011 0.00010 -0.00232 -0.00650 -0.00979 2.09032 A18 2.03193 0.00036 0.00070 0.00863 0.00978 2.04170 A19 1.93866 -0.00051 -0.00285 -0.00924 -0.01324 1.92542 A20 1.93382 -0.00029 -0.00409 -0.00924 -0.01325 1.92057 A21 1.89895 0.00045 0.01010 0.00683 0.01733 1.91628 A22 1.90944 0.00066 -0.00450 0.00405 -0.00045 1.90899 A23 1.92823 -0.00017 0.00230 0.00808 0.01073 1.93895 A24 1.85295 -0.00013 -0.00059 0.00003 -0.00060 1.85235 A25 1.98343 -0.00066 -0.00439 -0.00042 -0.00495 1.97847 A26 1.89147 0.00037 0.00480 0.00311 0.00786 1.89934 A27 1.92506 -0.00055 -0.00323 -0.00798 -0.01138 1.91368 A28 1.86906 0.00022 0.00794 0.00695 0.01485 1.88390 A29 1.94354 0.00071 -0.00532 -0.00199 -0.00750 1.93604 A30 1.84431 -0.00001 0.00158 0.00116 0.00284 1.84715 D1 2.29584 -0.00010 -0.00663 -0.00261 -0.00918 2.28666 D2 0.28890 -0.00054 -0.00827 -0.00510 -0.01332 0.27558 D3 -1.86031 0.00008 -0.00313 0.00431 0.00122 -1.85908 D4 0.29625 -0.00081 -0.01538 -0.01148 -0.02690 0.26935 D5 -1.71068 -0.00124 -0.01701 -0.01396 -0.03105 -1.74173 D6 2.42330 -0.00063 -0.01188 -0.00455 -0.01650 2.40680 D7 -1.88318 -0.00010 0.00437 -0.00034 0.00394 -1.87925 D8 2.39307 -0.00054 0.00273 -0.00282 -0.00021 2.39286 D9 0.24386 0.00008 0.00787 0.00659 0.01434 0.25820 D10 1.30997 -0.00032 -0.01697 -0.02080 -0.03778 1.27220 D11 -2.84706 -0.00002 -0.02764 -0.02835 -0.05601 -2.90307 D12 -0.81625 -0.00008 -0.02466 -0.02951 -0.05415 -0.87040 D13 -2.97277 -0.00048 -0.00976 -0.01809 -0.02801 -3.00078 D14 -0.84662 -0.00018 -0.02043 -0.02565 -0.04624 -0.89286 D15 1.18419 -0.00024 -0.01746 -0.02680 -0.04438 1.13981 D16 -0.80253 -0.00043 -0.02606 -0.02270 -0.04854 -0.85108 D17 1.32362 -0.00013 -0.03674 -0.03025 -0.06678 1.25684 D18 -2.92876 -0.00019 -0.03376 -0.03141 -0.06491 -2.99367 D19 0.48483 -0.00043 -0.00367 0.00154 -0.00227 0.48256 D20 -1.59051 -0.00055 -0.01420 -0.00905 -0.02328 -1.61379 D21 2.68145 -0.00045 -0.01707 -0.00788 -0.02489 2.65656 D22 2.62483 -0.00008 -0.00494 0.00977 0.00472 2.62955 D23 0.54949 -0.00019 -0.01547 -0.00082 -0.01630 0.53319 D24 -1.46173 -0.00009 -0.01833 0.00035 -0.01791 -1.47964 D25 -1.65121 -0.00046 -0.00580 0.00529 -0.00066 -1.65187 D26 2.55663 -0.00057 -0.01633 -0.00531 -0.02168 2.53495 D27 0.54541 -0.00047 -0.01919 -0.00413 -0.02329 0.52212 D28 0.04946 -0.00012 0.00118 -0.01642 -0.01531 0.03416 D29 -3.07362 -0.00038 -0.00472 -0.02091 -0.02558 -3.09920 D30 -3.04821 -0.00026 -0.02258 -0.02796 -0.05055 -3.09876 D31 0.11189 -0.00051 -0.02849 -0.03245 -0.06082 0.05107 D32 2.47695 -0.00003 -0.01030 0.00100 -0.00922 2.46774 D33 -1.71810 0.00018 -0.00158 0.00934 0.00776 -1.71034 D34 0.29016 0.00066 0.00216 0.01368 0.01574 0.30590 D35 -0.70573 0.00007 0.01185 0.01171 0.02373 -0.68200 D36 1.38240 0.00028 0.02058 0.02005 0.04071 1.42311 D37 -2.89252 0.00077 0.02431 0.02439 0.04868 -2.84384 D38 0.65062 0.00066 0.03717 0.03830 0.07534 0.72596 D39 -1.48969 0.00092 0.04747 0.05333 0.10081 -1.38887 D40 2.75969 0.00078 0.04952 0.04620 0.09554 2.85523 D41 -2.47369 0.00043 0.03163 0.03421 0.06578 -2.40791 D42 1.66919 0.00069 0.04193 0.04924 0.09126 1.76045 D43 -0.36463 0.00055 0.04398 0.04211 0.08599 -0.27864 Item Value Threshold Converged? Maximum Force 0.003163 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.139252 0.001800 NO RMS Displacement 0.028141 0.001200 NO Predicted change in Energy=-4.895813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681452 -1.265028 -0.115559 2 1 0 1.029290 -1.395174 -1.159847 3 1 0 1.043008 -2.151447 0.438005 4 6 0 -0.857715 -1.237387 -0.098276 5 1 0 -1.231876 -1.931415 0.678707 6 1 0 -1.232953 -1.633343 -1.062399 7 6 0 -0.608440 1.281536 -0.316497 8 1 0 -1.108504 2.123979 -0.780312 9 6 0 0.715383 1.225970 -0.140519 10 1 0 1.387117 2.031306 -0.419800 11 6 0 1.335250 0.001115 0.460218 12 1 0 1.208349 0.027041 1.562718 13 6 0 -1.479352 0.150668 0.144977 14 1 0 -1.657294 0.278257 1.236359 15 1 0 -2.476587 0.200205 -0.331253 16 1 0 2.426616 -0.023947 0.276740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108362 0.000000 3 H 1.105845 1.767843 0.000000 4 C 1.539512 2.170856 2.176201 0.000000 5 H 2.176179 2.963226 2.298141 1.106966 0.000000 6 H 2.167281 2.276831 2.774823 1.107753 1.766436 7 C 2.861676 3.249334 3.883546 2.540617 3.420842 8 H 3.889886 4.135051 4.938883 3.439019 4.311633 9 C 2.491355 2.829834 3.442233 2.923106 3.798951 10 H 3.384723 3.523702 4.283650 3.978317 4.875347 11 C 1.536909 2.160519 2.172423 2.579709 3.220644 12 H 2.182585 3.076867 2.457259 2.937056 3.251419 13 C 2.596372 3.222651 3.427521 1.540228 2.163604 14 H 3.111132 3.969874 3.719201 2.172039 2.318320 15 H 3.488071 3.939920 4.302275 2.177543 2.667045 16 H 2.177103 2.428284 2.542957 3.521349 4.145428 6 7 8 9 10 6 H 0.000000 7 C 3.072931 0.000000 8 H 3.769951 1.083927 0.000000 9 C 3.580719 1.336624 2.131272 0.000000 10 H 4.550533 2.134262 2.523228 1.085261 0.000000 11 C 3.403745 2.453711 3.466612 1.498462 2.213323 12 H 3.950704 2.899298 3.905733 2.140435 2.824786 13 C 2.168217 1.500103 2.210802 2.460619 3.474539 14 H 3.019697 2.125565 2.788337 2.902335 3.883874 15 H 2.333045 2.158580 2.402959 3.358161 4.276561 16 H 4.216146 3.356752 4.269428 2.159795 2.406199 11 12 13 14 15 11 C 0.000000 12 H 1.110082 0.000000 13 C 2.836147 3.041218 0.000000 14 H 3.103952 2.895087 1.113129 0.000000 15 H 3.898225 4.146789 1.106221 1.770520 0.000000 16 H 1.106965 1.772149 3.912089 4.206009 4.945836 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 0.443347 -1.339630 -0.248309 2 1 0 0.681121 -1.459649 -1.324193 3 1 0 0.653461 -2.318872 0.220553 4 6 0 -1.051879 -1.005107 -0.098339 5 1 0 -1.504164 -1.665255 0.666526 6 1 0 -1.568756 -1.245634 -1.048129 7 6 0 -0.305764 1.421680 -0.191862 8 1 0 -0.653668 2.379141 -0.562173 9 6 0 0.987412 1.088848 -0.132846 10 1 0 1.788728 1.761380 -0.421612 11 6 0 1.383346 -0.276308 0.341468 12 1 0 1.343920 -0.306713 1.450433 13 6 0 -1.355405 0.457680 0.276397 14 1 0 -1.424516 0.537648 1.384497 15 1 0 -2.352624 0.741212 -0.109463 16 1 0 2.430148 -0.506233 0.064499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6408256 4.5832679 2.5831534 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 146.5132471827 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.000554 0.002888 -0.011798 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178625339362E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 -0.000146964 -0.001476752 -0.000390499 2 1 -0.000246488 0.000029695 0.000037822 3 1 -0.000006792 0.000101227 -0.000071662 4 6 -0.000174744 -0.000792892 0.000014873 5 1 0.000191353 -0.000017717 -0.000235994 6 1 0.000425487 0.000064224 0.000202854 7 6 -0.000975162 -0.000610275 -0.000438074 8 1 -0.000540632 0.000652555 0.000548502 9 6 0.001220642 0.001848684 -0.000253001 10 1 -0.000155013 -0.000450994 -0.000386450 11 6 0.001536553 -0.000115826 0.000752931 12 1 -0.000112135 -0.000086526 -0.000077876 13 6 -0.000623956 0.000656171 0.000715790 14 1 -0.000259244 0.000340400 -0.000485644 15 1 0.000161808 -0.000080118 -0.000228204 16 1 -0.000294714 -0.000061855 0.000294631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848684 RMS 0.000582294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621050 RMS 0.000347670 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.11D-04 DEPred=-4.90D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.4000D+00 8.9578D-01 Trust test= 1.04D+00 RLast= 2.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00555 0.01111 0.01421 0.01966 0.02986 Eigenvalues --- 0.03451 0.03930 0.04420 0.04731 0.05470 Eigenvalues --- 0.05621 0.06002 0.06255 0.08484 0.09028 Eigenvalues --- 0.09396 0.09889 0.10323 0.10551 0.11675 Eigenvalues --- 0.12839 0.16006 0.16170 0.18476 0.20316 Eigenvalues --- 0.21513 0.26930 0.28474 0.31130 0.31634 Eigenvalues --- 0.32586 0.32625 0.32914 0.33027 0.33057 Eigenvalues --- 0.33555 0.35119 0.35405 0.40139 0.41563 Eigenvalues --- 0.54667 0.60497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.13652602D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11020 -0.11020 Iteration 1 RMS(Cart)= 0.00618288 RMS(Int)= 0.00003829 Iteration 2 RMS(Cart)= 0.00003499 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09450 -0.00012 -0.00092 -0.00042 -0.00134 2.09316 R2 2.08974 -0.00012 0.00099 -0.00044 0.00055 2.09029 R3 2.90926 0.00016 0.00098 0.00008 0.00107 2.91033 R4 2.90434 0.00127 -0.00023 0.00414 0.00391 2.90825 R5 2.09186 -0.00022 -0.00005 -0.00072 -0.00076 2.09110 R6 2.09335 -0.00034 0.00053 -0.00095 -0.00043 2.09292 R7 2.91061 0.00116 -0.00030 0.00444 0.00416 2.91477 R8 2.04833 0.00052 -0.00020 0.00154 0.00133 2.04966 R9 2.52585 0.00162 -0.00055 0.00311 0.00255 2.52840 R10 2.83478 0.00012 0.00079 0.00031 0.00112 2.83590 R11 2.05085 -0.00033 -0.00027 -0.00119 -0.00146 2.04939 R12 2.83168 0.00159 -0.00051 0.00353 0.00300 2.83468 R13 2.09775 -0.00007 0.00084 -0.00048 0.00036 2.09811 R14 2.09186 -0.00034 -0.00134 -0.00137 -0.00271 2.08915 R15 2.10351 -0.00040 -0.00077 -0.00126 -0.00203 2.10148 R16 2.09046 -0.00005 0.00080 -0.00008 0.00072 2.09118 A1 1.84930 0.00003 0.00110 0.00066 0.00176 1.85105 A2 1.90334 -0.00016 0.00091 -0.00199 -0.00107 1.90227 A3 1.89252 0.00009 0.00139 0.00078 0.00219 1.89472 A4 1.91309 0.00004 0.00025 0.00085 0.00109 1.91418 A5 1.91106 -0.00001 -0.00190 0.00065 -0.00124 1.90982 A6 1.98920 0.00000 -0.00149 -0.00086 -0.00241 1.98679 A7 1.91193 -0.00017 0.00009 -0.00043 -0.00035 1.91158 A8 1.89914 -0.00033 0.00087 -0.00401 -0.00314 1.89599 A9 2.00586 0.00031 0.00009 0.00117 0.00125 2.00710 A10 1.84658 0.00006 -0.00006 0.00048 0.00042 1.84700 A11 1.89415 0.00004 0.00077 0.00195 0.00272 1.89687 A12 1.89955 0.00007 -0.00179 0.00082 -0.00096 1.89859 A13 2.14787 0.00017 -0.00046 0.00090 0.00045 2.14832 A14 2.03723 -0.00035 0.00003 -0.00244 -0.00240 2.03483 A15 2.09806 0.00018 0.00052 0.00152 0.00196 2.10001 A16 2.15113 0.00018 0.00001 0.00142 0.00147 2.15260 A17 2.09032 -0.00036 -0.00108 -0.00154 -0.00271 2.08761 A18 2.04170 0.00018 0.00108 0.00006 0.00118 2.04288 A19 1.92542 -0.00003 -0.00146 0.00006 -0.00151 1.92391 A20 1.92057 -0.00010 -0.00146 -0.00151 -0.00297 1.91760 A21 1.91628 0.00003 0.00191 0.00181 0.00375 1.92004 A22 1.90899 0.00001 -0.00005 -0.00182 -0.00188 1.90711 A23 1.93895 0.00011 0.00118 0.00160 0.00281 1.94176 A24 1.85235 -0.00003 -0.00007 -0.00018 -0.00025 1.85210 A25 1.97847 0.00002 -0.00055 0.00011 -0.00046 1.97801 A26 1.89934 0.00021 0.00087 0.00314 0.00400 1.90334 A27 1.91368 0.00002 -0.00125 -0.00066 -0.00192 1.91175 A28 1.88390 -0.00011 0.00164 -0.00050 0.00113 1.88504 A29 1.93604 -0.00009 -0.00083 -0.00172 -0.00256 1.93348 A30 1.84715 -0.00004 0.00031 -0.00027 0.00005 1.84720 D1 2.28666 -0.00014 -0.00101 -0.00153 -0.00254 2.28412 D2 0.27558 0.00006 -0.00147 0.00035 -0.00112 0.27446 D3 -1.85908 0.00001 0.00013 0.00153 0.00167 -1.85741 D4 0.26935 -0.00011 -0.00296 -0.00168 -0.00464 0.26471 D5 -1.74173 0.00009 -0.00342 0.00021 -0.00322 -1.74495 D6 2.40680 0.00004 -0.00182 0.00139 -0.00044 2.40636 D7 -1.87925 -0.00014 0.00043 -0.00256 -0.00213 -1.88137 D8 2.39286 0.00007 -0.00002 -0.00068 -0.00071 2.39215 D9 0.25820 0.00001 0.00158 0.00050 0.00208 0.26028 D10 1.27220 -0.00003 -0.00416 -0.00363 -0.00780 1.26440 D11 -2.90307 -0.00009 -0.00617 -0.00685 -0.01302 -2.91609 D12 -0.87040 -0.00017 -0.00597 -0.00689 -0.01286 -0.88326 D13 -3.00078 0.00005 -0.00309 -0.00208 -0.00517 -3.00595 D14 -0.89286 -0.00001 -0.00510 -0.00529 -0.01039 -0.90325 D15 1.13981 -0.00009 -0.00489 -0.00533 -0.01023 1.12958 D16 -0.85108 0.00011 -0.00535 -0.00108 -0.00641 -0.85749 D17 1.25684 0.00005 -0.00736 -0.00429 -0.01163 1.24521 D18 -2.99367 -0.00003 -0.00715 -0.00434 -0.01147 -3.00515 D19 0.48256 -0.00001 -0.00025 -0.00194 -0.00219 0.48037 D20 -1.61379 -0.00003 -0.00257 -0.00356 -0.00613 -1.61992 D21 2.65656 -0.00010 -0.00274 -0.00463 -0.00736 2.64920 D22 2.62955 0.00002 0.00052 -0.00018 0.00034 2.62989 D23 0.53319 0.00000 -0.00180 -0.00180 -0.00360 0.52960 D24 -1.47964 -0.00007 -0.00197 -0.00287 -0.00483 -1.48447 D25 -1.65187 0.00015 -0.00007 0.00185 0.00177 -1.65010 D26 2.53495 0.00013 -0.00239 0.00023 -0.00216 2.53279 D27 0.52212 0.00006 -0.00257 -0.00084 -0.00340 0.51872 D28 0.03416 -0.00031 -0.00169 -0.01563 -0.01732 0.01683 D29 -3.09920 -0.00016 -0.00282 -0.00821 -0.01102 -3.11022 D30 -3.09876 -0.00022 -0.00557 -0.01217 -0.01774 -3.11650 D31 0.05107 -0.00007 -0.00670 -0.00474 -0.01144 0.03963 D32 2.46774 0.00026 -0.00102 0.00755 0.00654 2.47428 D33 -1.71034 0.00046 0.00086 0.01122 0.01208 -1.69826 D34 0.30590 0.00029 0.00173 0.00968 0.01141 0.31731 D35 -0.68200 0.00018 0.00261 0.00431 0.00695 -0.67505 D36 1.42311 0.00038 0.00449 0.00799 0.01249 1.43560 D37 -2.84384 0.00021 0.00537 0.00644 0.01181 -2.83202 D38 0.72596 -0.00009 0.00830 0.00346 0.01174 0.73770 D39 -1.38887 0.00003 0.01111 0.00647 0.01758 -1.37129 D40 2.85523 0.00000 0.01053 0.00687 0.01738 2.87261 D41 -2.40791 0.00005 0.00725 0.01042 0.01766 -2.39025 D42 1.76045 0.00018 0.01006 0.01343 0.02350 1.78394 D43 -0.27864 0.00014 0.00948 0.01383 0.02330 -0.25534 Item Value Threshold Converged? Maximum Force 0.001621 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.034521 0.001800 NO RMS Displacement 0.006181 0.001200 NO Predicted change in Energy=-3.642536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683102 -1.266363 -0.117515 2 1 0 1.027335 -1.394701 -1.162466 3 1 0 1.046686 -2.152696 0.435435 4 6 0 -0.856581 -1.238035 -0.096939 5 1 0 -1.228990 -1.935104 0.677585 6 1 0 -1.230662 -1.631380 -1.062318 7 6 0 -0.608478 1.283204 -0.312532 8 1 0 -1.111732 2.128153 -0.769940 9 6 0 0.717697 1.226295 -0.144630 10 1 0 1.390377 2.024741 -0.438068 11 6 0 1.336223 0.001315 0.461169 12 1 0 1.198378 0.027708 1.562535 13 6 0 -1.479735 0.151472 0.148095 14 1 0 -1.663057 0.280153 1.237363 15 1 0 -2.474807 0.200903 -0.333525 16 1 0 2.427989 -0.023327 0.289012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107651 0.000000 3 H 1.106135 1.768678 0.000000 4 C 1.540081 2.170030 2.177717 0.000000 5 H 2.176120 2.961221 2.298844 1.106563 0.000000 6 H 2.165267 2.272575 2.775130 1.107527 1.766214 7 C 2.864699 3.251068 3.886442 2.542573 3.423868 8 H 3.894846 4.140071 4.943416 3.442274 4.314989 9 C 2.493046 2.828691 3.444168 2.924645 3.802640 10 H 3.381472 3.514134 4.281601 3.976291 4.877103 11 C 1.538977 2.163439 2.173536 2.579896 3.221316 12 H 2.182360 3.078658 2.459172 2.928961 3.244670 13 C 2.599744 3.223914 3.431407 1.542430 2.167263 14 H 3.119594 3.975239 3.728880 2.176157 2.325753 15 H 3.488828 3.936762 4.304839 2.178342 2.671503 16 H 2.180603 2.439116 2.542371 3.523190 4.144801 6 7 8 9 10 6 H 0.000000 7 C 3.073124 0.000000 8 H 3.772760 1.084632 0.000000 9 C 3.578347 1.337972 2.133347 0.000000 10 H 4.541669 2.135663 2.526140 1.084490 0.000000 11 C 3.402294 2.454325 3.468653 1.500047 2.214906 12 H 3.942418 2.890826 3.897296 2.140579 2.833269 13 C 2.169262 1.500694 2.210313 2.463664 3.477106 14 H 3.021499 2.126128 2.783582 2.910855 3.895396 15 H 2.331587 2.157545 2.400567 3.358451 4.275156 16 H 4.218726 3.359912 4.275496 2.162105 2.408291 11 12 13 14 15 11 C 0.000000 12 H 1.110272 0.000000 13 C 2.837284 3.031212 0.000000 14 H 3.110612 2.890895 1.112057 0.000000 15 H 3.898118 4.137309 1.106603 1.770002 0.000000 16 H 1.105530 1.770990 3.914168 4.210477 4.947245 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 0.469785 -1.332517 -0.249258 2 1 0 0.708533 -1.446051 -1.324897 3 1 0 0.699584 -2.307592 0.219735 4 6 0 -1.031949 -1.025893 -0.098838 5 1 0 -1.472027 -1.697268 0.662784 6 1 0 -1.540880 -1.274242 -1.050640 7 6 0 -0.332489 1.416897 -0.189447 8 1 0 -0.700063 2.369961 -0.554119 9 6 0 0.968150 1.107591 -0.136198 10 1 0 1.755685 1.789187 -0.438416 11 6 0 1.388133 -0.249792 0.344707 12 1 0 1.336539 -0.277857 1.453424 13 6 0 -1.365021 0.432614 0.276543 14 1 0 -1.442894 0.514008 1.382881 15 1 0 -2.365029 0.696822 -0.116837 16 1 0 2.440903 -0.460373 0.081027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6321659 4.5795861 2.5806160 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 146.4661780337 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000129 0.000551 -0.009492 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.182777669107E-02 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 0.000001613 -0.000281555 0.000488167 2 1 0.000046695 0.000101945 -0.000050664 3 1 -0.000129573 0.000270176 -0.000241873 4 6 -0.000066658 0.000187274 0.000095418 5 1 0.000046164 0.000220081 -0.000088563 6 1 0.000148813 0.000065153 0.000165353 7 6 0.000425101 -0.000692610 -0.000256741 8 1 -0.000165952 0.000314876 0.000479761 9 6 -0.000457425 0.000448186 -0.000319993 10 1 -0.000127467 -0.000136555 -0.000012271 11 6 0.000009549 -0.000205304 0.000178994 12 1 -0.000012769 -0.000061499 -0.000118243 13 6 0.000147280 0.000026476 0.000011199 14 1 -0.000115818 0.000066650 -0.000182458 15 1 0.000246640 -0.000157090 -0.000084582 16 1 0.000003809 -0.000166205 -0.000063505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692610 RMS 0.000231063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431582 RMS 0.000132047 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.15D-05 DEPred=-3.64D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 2.4000D+00 2.1267D-01 Trust test= 1.14D+00 RLast= 7.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00564 0.01023 0.01451 0.01894 0.02585 Eigenvalues --- 0.03495 0.03878 0.04414 0.04726 0.05480 Eigenvalues --- 0.05619 0.06001 0.06236 0.08467 0.09047 Eigenvalues --- 0.09387 0.09887 0.10307 0.10615 0.11794 Eigenvalues --- 0.12837 0.16001 0.16131 0.18498 0.20176 Eigenvalues --- 0.21532 0.27137 0.29353 0.31183 0.31831 Eigenvalues --- 0.32585 0.32666 0.32928 0.33028 0.33140 Eigenvalues --- 0.33658 0.34828 0.35421 0.39233 0.41997 Eigenvalues --- 0.55562 0.64192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.97641102D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14241 -0.12728 -0.01513 Iteration 1 RMS(Cart)= 0.00261211 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09316 0.00005 -0.00032 0.00015 -0.00017 2.09299 R2 2.09029 -0.00038 0.00021 -0.00118 -0.00096 2.08933 R3 2.91033 -0.00025 0.00029 -0.00050 -0.00021 2.91012 R4 2.90825 -0.00030 0.00053 -0.00099 -0.00047 2.90778 R5 2.09110 -0.00022 -0.00012 -0.00069 -0.00080 2.09030 R6 2.09292 -0.00022 0.00001 -0.00062 -0.00061 2.09231 R7 2.91477 -0.00041 0.00055 -0.00138 -0.00083 2.91394 R8 2.04966 0.00012 0.00016 0.00046 0.00062 2.05028 R9 2.52840 -0.00043 0.00029 -0.00068 -0.00040 2.52800 R10 2.83590 -0.00035 0.00027 -0.00068 -0.00041 2.83549 R11 2.04939 -0.00018 -0.00024 -0.00068 -0.00092 2.04847 R12 2.83468 0.00034 0.00036 0.00109 0.00144 2.83612 R13 2.09811 -0.00012 0.00017 -0.00043 -0.00027 2.09784 R14 2.08915 0.00002 -0.00057 -0.00020 -0.00077 2.08838 R15 2.10148 -0.00015 -0.00039 -0.00054 -0.00093 2.10055 R16 2.09118 -0.00019 0.00021 -0.00050 -0.00029 2.09088 A1 1.85105 0.00000 0.00040 0.00008 0.00049 1.85154 A2 1.90227 0.00002 -0.00003 -0.00001 -0.00004 1.90223 A3 1.89472 -0.00004 0.00050 -0.00105 -0.00055 1.89417 A4 1.91418 0.00004 0.00019 0.00052 0.00070 1.91488 A5 1.90982 0.00004 -0.00044 0.00020 -0.00023 1.90959 A6 1.98679 -0.00007 -0.00055 0.00023 -0.00033 1.98646 A7 1.91158 0.00002 -0.00004 0.00033 0.00029 1.91187 A8 1.89599 -0.00009 -0.00033 -0.00084 -0.00117 1.89483 A9 2.00710 0.00010 0.00019 0.00083 0.00102 2.00812 A10 1.84700 0.00005 0.00005 0.00039 0.00044 1.84744 A11 1.89687 -0.00008 0.00049 -0.00064 -0.00015 1.89672 A12 1.89859 0.00000 -0.00038 -0.00009 -0.00048 1.89812 A13 2.14832 0.00002 0.00000 -0.00003 -0.00003 2.14829 A14 2.03483 -0.00012 -0.00034 -0.00096 -0.00130 2.03353 A15 2.10001 0.00010 0.00035 0.00095 0.00128 2.10129 A16 2.15260 0.00003 0.00021 0.00008 0.00030 2.15291 A17 2.08761 -0.00011 -0.00053 -0.00021 -0.00076 2.08685 A18 2.04288 0.00009 0.00032 0.00015 0.00047 2.04335 A19 1.92391 0.00000 -0.00042 0.00032 -0.00011 1.92380 A20 1.91760 -0.00005 -0.00062 -0.00068 -0.00130 1.91630 A21 1.92004 -0.00012 0.00080 -0.00123 -0.00042 1.91962 A22 1.90711 0.00000 -0.00027 0.00015 -0.00013 1.90698 A23 1.94176 0.00013 0.00056 0.00090 0.00147 1.94323 A24 1.85210 0.00004 -0.00004 0.00052 0.00048 1.85258 A25 1.97801 0.00005 -0.00014 0.00051 0.00036 1.97837 A26 1.90334 0.00000 0.00069 0.00021 0.00089 1.90423 A27 1.91175 -0.00007 -0.00045 -0.00097 -0.00141 1.91034 A28 1.88504 0.00000 0.00039 0.00036 0.00074 1.88578 A29 1.93348 0.00000 -0.00048 -0.00016 -0.00064 1.93283 A30 1.84720 0.00002 0.00005 0.00006 0.00011 1.84731 D1 2.28412 0.00008 -0.00050 0.00116 0.00066 2.28479 D2 0.27446 0.00006 -0.00036 0.00098 0.00062 0.27508 D3 -1.85741 0.00006 0.00026 0.00117 0.00143 -1.85598 D4 0.26471 0.00004 -0.00107 0.00078 -0.00029 0.26442 D5 -1.74495 0.00003 -0.00093 0.00060 -0.00033 -1.74528 D6 2.40636 0.00003 -0.00031 0.00079 0.00048 2.40684 D7 -1.88137 0.00000 -0.00024 -0.00004 -0.00028 -1.88166 D8 2.39215 -0.00001 -0.00010 -0.00022 -0.00033 2.39183 D9 0.26028 -0.00001 0.00051 -0.00003 0.00048 0.26076 D10 1.26440 0.00005 -0.00168 0.00089 -0.00079 1.26360 D11 -2.91609 0.00001 -0.00270 0.00084 -0.00186 -2.91794 D12 -0.88326 -0.00004 -0.00265 0.00036 -0.00229 -0.88555 D13 -3.00595 0.00005 -0.00116 0.00052 -0.00064 -3.00659 D14 -0.90325 0.00002 -0.00218 0.00048 -0.00170 -0.90495 D15 1.12958 -0.00003 -0.00213 0.00000 -0.00213 1.12744 D16 -0.85749 0.00009 -0.00165 0.00151 -0.00013 -0.85762 D17 1.24521 0.00006 -0.00267 0.00147 -0.00120 1.24401 D18 -3.00515 0.00001 -0.00262 0.00099 -0.00163 -3.00677 D19 0.48037 -0.00001 -0.00035 -0.00209 -0.00244 0.47793 D20 -1.61992 -0.00004 -0.00122 -0.00303 -0.00425 -1.62417 D21 2.64920 -0.00002 -0.00143 -0.00267 -0.00410 2.64510 D22 2.62989 0.00002 0.00012 -0.00158 -0.00146 2.62843 D23 0.52960 -0.00001 -0.00076 -0.00251 -0.00327 0.52633 D24 -1.48447 0.00001 -0.00096 -0.00216 -0.00311 -1.48758 D25 -1.65010 0.00004 0.00024 -0.00150 -0.00126 -1.65136 D26 2.53279 0.00001 -0.00064 -0.00243 -0.00307 2.52972 D27 0.51872 0.00002 -0.00084 -0.00208 -0.00292 0.51581 D28 0.01683 -0.00016 -0.00270 -0.00595 -0.00865 0.00819 D29 -3.11022 -0.00018 -0.00196 -0.00751 -0.00946 -3.11968 D30 -3.11650 -0.00003 -0.00329 -0.00049 -0.00378 -3.12029 D31 0.03963 -0.00005 -0.00255 -0.00205 -0.00460 0.03503 D32 2.47428 0.00020 0.00079 0.00858 0.00937 2.48365 D33 -1.69826 0.00023 0.00184 0.00941 0.01125 -1.68701 D34 0.31731 0.00026 0.00186 0.00960 0.01146 0.32877 D35 -0.67505 0.00008 0.00135 0.00347 0.00482 -0.67023 D36 1.43560 0.00010 0.00239 0.00430 0.00670 1.44230 D37 -2.83202 0.00013 0.00242 0.00449 0.00691 -2.82511 D38 0.73770 -0.00001 0.00281 -0.00038 0.00243 0.74013 D39 -1.37129 0.00005 0.00403 0.00016 0.00419 -1.36710 D40 2.87261 -0.00008 0.00392 -0.00110 0.00282 2.87543 D41 -2.39025 -0.00003 0.00351 -0.00184 0.00166 -2.38858 D42 1.78394 0.00003 0.00473 -0.00130 0.00343 1.78737 D43 -0.25534 -0.00010 0.00462 -0.00256 0.00205 -0.25328 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.015810 0.001800 NO RMS Displacement 0.002612 0.001200 NO Predicted change in Energy=-8.488546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683494 -1.266763 -0.117053 2 1 0 1.027211 -1.395015 -1.162089 3 1 0 1.047461 -2.152244 0.435993 4 6 0 -0.856058 -1.237725 -0.095895 5 1 0 -1.228643 -1.933940 0.678705 6 1 0 -1.229367 -1.631348 -1.061091 7 6 0 -0.608280 1.283309 -0.311357 8 1 0 -1.113236 2.131522 -0.761574 9 6 0 0.718067 1.226189 -0.146601 10 1 0 1.390238 2.023565 -0.442306 11 6 0 1.336849 0.001029 0.460460 12 1 0 1.197513 0.027598 1.561491 13 6 0 -1.479750 0.151333 0.147555 14 1 0 -1.667259 0.280314 1.235569 15 1 0 -2.472831 0.199603 -0.337921 16 1 0 2.428334 -0.025090 0.289375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107561 0.000000 3 H 1.105626 1.768523 0.000000 4 C 1.539971 2.169841 2.177759 0.000000 5 H 2.175919 2.961054 2.299395 1.106137 0.000000 6 H 2.164062 2.271166 2.774264 1.107205 1.765914 7 C 2.865188 3.251461 3.886263 2.542328 3.422830 8 H 3.897689 4.144682 4.945041 3.443994 4.314591 9 C 2.493367 2.827985 3.444086 2.924263 3.802266 10 H 3.381055 3.512345 4.280921 3.975155 4.876171 11 C 1.538730 2.162748 2.172770 2.579318 3.220789 12 H 2.181077 3.077453 2.457839 2.926623 3.242402 13 C 2.600122 3.223540 3.431684 1.541993 2.166457 14 H 3.122350 3.976891 3.731805 2.176071 2.324952 15 H 3.487320 3.933492 4.303788 2.176797 2.670869 16 H 2.179771 2.438563 2.540293 3.522236 4.143521 6 7 8 9 10 6 H 0.000000 7 C 3.072958 0.000000 8 H 3.776557 1.084961 0.000000 9 C 3.576913 1.337761 2.133422 0.000000 10 H 4.539120 2.135228 2.526058 1.084003 0.000000 11 C 3.400769 2.454276 3.469190 1.500810 2.215511 12 H 3.939515 2.888816 3.893929 2.141043 2.834824 13 C 2.168286 1.500476 2.209523 2.464192 3.477070 14 H 3.020074 2.126127 2.778937 2.914593 3.899035 15 H 2.328424 2.156774 2.400060 3.357427 4.273293 16 H 4.216942 3.360628 4.277638 2.163513 2.410392 11 12 13 14 15 11 C 0.000000 12 H 1.110131 0.000000 13 C 2.837909 3.030224 0.000000 14 H 3.115037 2.894306 1.111563 0.000000 15 H 3.897500 4.136276 1.106448 1.769557 0.000000 16 H 1.105121 1.770869 3.914634 4.214551 4.946252 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 0.489038 -1.326045 -0.248672 2 1 0 0.729574 -1.435813 -1.324211 3 1 0 0.732949 -2.297053 0.220434 4 6 0 -1.016719 -1.040257 -0.098564 5 1 0 -1.447686 -1.717097 0.662812 6 1 0 -1.520722 -1.296100 -1.050629 7 6 0 -0.352452 1.412119 -0.188208 8 1 0 -0.733936 2.362887 -0.545489 9 6 0 0.952339 1.121368 -0.137324 10 1 0 1.729420 1.813368 -0.441207 11 6 0 1.391637 -0.230274 0.344870 12 1 0 1.338278 -0.258802 1.453350 13 6 0 -1.371516 0.413054 0.275265 14 1 0 -1.455403 0.494239 1.380681 15 1 0 -2.373459 0.661835 -0.122788 16 1 0 2.447018 -0.427260 0.082842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6313376 4.5814445 2.5802544 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 146.4730151048 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000001 0.000202 -0.007128 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.183947810652E-02 A.U. after 9 cycles NFock= 8 Conv=0.76D-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 -0.000026782 -0.000078892 0.000339022 2 1 0.000055967 0.000025899 -0.000127459 3 1 -0.000099314 0.000034875 -0.000146469 4 6 0.000096726 0.000034196 0.000032300 5 1 0.000003278 0.000048307 0.000061062 6 1 0.000015939 -0.000064467 0.000001511 7 6 0.000153590 -0.000268435 -0.000112653 8 1 -0.000037001 0.000144110 0.000269350 9 6 -0.000191847 -0.000135224 0.000014077 10 1 0.000030224 0.000018373 0.000024402 11 6 -0.000268261 0.000081550 -0.000018989 12 1 0.000032165 0.000073093 -0.000028356 13 6 0.000134889 0.000090011 -0.000134940 14 1 -0.000105003 0.000090627 0.000038790 15 1 0.000058648 -0.000070643 -0.000099612 16 1 0.000146781 -0.000023381 -0.000112037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339022 RMS 0.000117356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200911 RMS 0.000061466 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.17D-05 DEPred=-8.49D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 2.4000D+00 8.7155D-02 Trust test= 1.38D+00 RLast= 2.91D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00610 0.00725 0.01447 0.01727 0.02110 Eigenvalues --- 0.03466 0.03860 0.04408 0.04729 0.05481 Eigenvalues --- 0.05623 0.06002 0.06215 0.08417 0.09169 Eigenvalues --- 0.09406 0.09964 0.10230 0.10693 0.11769 Eigenvalues --- 0.12858 0.16005 0.16160 0.18501 0.20214 Eigenvalues --- 0.21560 0.27118 0.30256 0.31186 0.32394 Eigenvalues --- 0.32589 0.32662 0.32906 0.32964 0.33031 Eigenvalues --- 0.34527 0.35358 0.36245 0.40372 0.41944 Eigenvalues --- 0.55492 0.65261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.53569293D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74956 -0.69318 -0.09620 0.03982 Iteration 1 RMS(Cart)= 0.00469008 RMS(Int)= 0.00001633 Iteration 2 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09299 0.00013 0.00013 0.00040 0.00053 2.09352 R2 2.08933 -0.00013 -0.00105 0.00005 -0.00099 2.08834 R3 2.91012 -0.00012 -0.00045 0.00017 -0.00029 2.90984 R4 2.90778 -0.00004 -0.00005 0.00043 0.00039 2.90816 R5 2.09030 0.00001 -0.00063 0.00027 -0.00036 2.08994 R6 2.09231 0.00002 -0.00067 0.00040 -0.00027 2.09204 R7 2.91394 -0.00002 -0.00028 0.00024 -0.00005 2.91390 R8 2.05028 0.00002 0.00061 0.00002 0.00064 2.05092 R9 2.52800 -0.00020 0.00004 -0.00045 -0.00040 2.52761 R10 2.83549 -0.00017 -0.00053 -0.00002 -0.00056 2.83493 R11 2.04847 0.00003 -0.00068 0.00012 -0.00056 2.04791 R12 2.83612 -0.00015 0.00143 -0.00102 0.00043 2.83655 R13 2.09784 -0.00003 -0.00048 0.00022 -0.00027 2.09758 R14 2.08838 0.00016 -0.00025 0.00030 0.00005 2.08843 R15 2.10055 0.00007 -0.00054 0.00021 -0.00032 2.10023 R16 2.09088 -0.00001 -0.00047 0.00038 -0.00009 2.09079 A1 1.85154 -0.00002 0.00006 0.00000 0.00006 1.85160 A2 1.90223 0.00000 -0.00041 -0.00032 -0.00074 1.90150 A3 1.89417 -0.00001 -0.00079 0.00004 -0.00076 1.89341 A4 1.91488 -0.00002 0.00050 -0.00046 0.00004 1.91492 A5 1.90959 0.00008 0.00044 0.00010 0.00054 1.91013 A6 1.98646 -0.00004 0.00016 0.00062 0.00078 1.98725 A7 1.91187 0.00003 0.00016 -0.00022 -0.00006 1.91181 A8 1.89483 -0.00004 -0.00137 0.00007 -0.00130 1.89353 A9 2.00812 -0.00001 0.00080 0.00055 0.00135 2.00947 A10 1.84744 0.00001 0.00038 -0.00004 0.00033 1.84777 A11 1.89672 -0.00002 -0.00024 -0.00002 -0.00025 1.89647 A12 1.89812 0.00004 0.00024 -0.00038 -0.00015 1.89797 A13 2.14829 0.00000 0.00017 -0.00072 -0.00056 2.14774 A14 2.03353 -0.00001 -0.00112 -0.00047 -0.00160 2.03193 A15 2.10129 0.00001 0.00088 0.00117 0.00207 2.10336 A16 2.15291 0.00002 0.00030 -0.00038 -0.00009 2.15281 A17 2.08685 0.00001 -0.00033 0.00083 0.00052 2.08738 A18 2.04335 -0.00003 0.00003 -0.00044 -0.00043 2.04292 A19 1.92380 0.00006 0.00036 0.00100 0.00140 1.92520 A20 1.91630 0.00003 -0.00062 0.00058 -0.00004 1.91625 A21 1.91962 -0.00004 -0.00079 -0.00023 -0.00104 1.91858 A22 1.90698 -0.00008 -0.00018 -0.00059 -0.00077 1.90621 A23 1.94323 0.00000 0.00083 -0.00076 0.00006 1.94329 A24 1.85258 0.00002 0.00037 -0.00002 0.00034 1.85293 A25 1.97837 0.00005 0.00044 0.00087 0.00131 1.97969 A26 1.90423 0.00002 0.00058 0.00030 0.00088 1.90512 A27 1.91034 -0.00004 -0.00072 -0.00061 -0.00132 1.90901 A28 1.88578 -0.00006 0.00003 -0.00019 -0.00016 1.88562 A29 1.93283 0.00001 -0.00033 -0.00039 -0.00071 1.93212 A30 1.84731 0.00001 -0.00003 -0.00001 -0.00004 1.84727 D1 2.28479 0.00004 0.00072 0.00082 0.00154 2.28632 D2 0.27508 0.00003 0.00093 0.00095 0.00188 0.27697 D3 -1.85598 0.00002 0.00112 0.00102 0.00213 -1.85385 D4 0.26442 0.00006 0.00059 0.00126 0.00186 0.26628 D5 -1.74528 0.00006 0.00081 0.00139 0.00220 -1.74308 D6 2.40684 0.00005 0.00099 0.00146 0.00245 2.40929 D7 -1.88166 -0.00001 -0.00049 0.00105 0.00056 -1.88110 D8 2.39183 -0.00001 -0.00028 0.00118 0.00090 2.39273 D9 0.26076 -0.00002 -0.00009 0.00124 0.00115 0.26191 D10 1.26360 0.00002 0.00047 0.00255 0.00302 1.26663 D11 -2.91794 -0.00002 0.00010 0.00282 0.00293 -2.91502 D12 -0.88555 0.00001 -0.00028 0.00300 0.00271 -0.88284 D13 -3.00659 0.00004 0.00034 0.00262 0.00297 -3.00362 D14 -0.90495 0.00000 -0.00002 0.00289 0.00287 -0.90208 D15 1.12744 0.00003 -0.00041 0.00306 0.00266 1.13010 D16 -0.85762 0.00006 0.00147 0.00253 0.00399 -0.85363 D17 1.24401 0.00002 0.00111 0.00280 0.00389 1.24791 D18 -3.00677 0.00004 0.00072 0.00297 0.00368 -3.00310 D19 0.47793 -0.00006 -0.00186 -0.00495 -0.00681 0.47112 D20 -1.62417 -0.00003 -0.00260 -0.00548 -0.00809 -1.63226 D21 2.64510 -0.00003 -0.00250 -0.00530 -0.00780 2.63730 D22 2.62843 -0.00004 -0.00126 -0.00486 -0.00612 2.62231 D23 0.52633 -0.00001 -0.00200 -0.00540 -0.00741 0.51892 D24 -1.48758 -0.00002 -0.00189 -0.00522 -0.00711 -1.49470 D25 -1.65136 -0.00002 -0.00082 -0.00512 -0.00594 -1.65730 D26 2.52972 0.00000 -0.00156 -0.00566 -0.00722 2.52250 D27 0.51581 0.00000 -0.00145 -0.00548 -0.00693 0.50888 D28 0.00819 -0.00007 -0.00685 -0.00193 -0.00878 -0.00060 D29 -3.11968 -0.00009 -0.00669 -0.00230 -0.00900 -3.12868 D30 -3.12029 -0.00001 -0.00182 -0.00044 -0.00226 -3.12255 D31 0.03503 -0.00002 -0.00167 -0.00081 -0.00248 0.03255 D32 2.48365 0.00012 0.00776 0.00619 0.01394 2.49759 D33 -1.68701 0.00014 0.00880 0.00699 0.01579 -1.67122 D34 0.32877 0.00013 0.00861 0.00665 0.01526 0.34403 D35 -0.67023 0.00006 0.00306 0.00478 0.00784 -0.66239 D36 1.44230 0.00008 0.00411 0.00559 0.00969 1.45199 D37 -2.82511 0.00007 0.00391 0.00525 0.00916 -2.81595 D38 0.74013 -0.00002 -0.00052 -0.00285 -0.00337 0.73677 D39 -1.36710 -0.00005 0.00012 -0.00381 -0.00369 -1.37079 D40 2.87543 -0.00003 -0.00071 -0.00297 -0.00368 2.87176 D41 -2.38858 -0.00003 -0.00038 -0.00320 -0.00358 -2.39216 D42 1.78737 -0.00006 0.00026 -0.00416 -0.00390 1.78347 D43 -0.25328 -0.00004 -0.00057 -0.00332 -0.00389 -0.25717 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.021276 0.001800 NO RMS Displacement 0.004688 0.001200 NO Predicted change in Energy=-6.590496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683481 -1.267790 -0.115737 2 1 0 1.026104 -1.397663 -1.161229 3 1 0 1.047158 -2.152394 0.437852 4 6 0 -0.855900 -1.238129 -0.094097 5 1 0 -1.228329 -1.931843 0.682547 6 1 0 -1.228316 -1.634908 -1.058180 7 6 0 -0.608129 1.283769 -0.309257 8 1 0 -1.114140 2.136584 -0.750315 9 6 0 0.718188 1.226721 -0.145937 10 1 0 1.389578 2.024701 -0.440697 11 6 0 1.338696 0.000817 0.458413 12 1 0 1.203630 0.028063 1.559818 13 6 0 -1.480893 0.151142 0.144593 14 1 0 -1.676451 0.281295 1.230877 15 1 0 -2.470394 0.198114 -0.348158 16 1 0 2.429462 -0.026142 0.282767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107841 0.000000 3 H 1.105100 1.768367 0.000000 4 C 1.539819 2.169369 2.177265 0.000000 5 H 2.175601 2.960967 2.299209 1.105946 0.000000 6 H 2.162855 2.269210 2.771946 1.107060 1.765870 7 C 2.866385 3.253714 3.886562 2.543158 3.421766 8 H 3.901781 4.152156 4.947554 3.447608 4.314884 9 C 2.494935 2.830729 3.444917 2.925052 3.801557 10 H 3.382997 3.516228 4.282199 3.975974 4.875383 11 C 1.538934 2.162568 2.172956 2.580020 3.221029 12 H 2.181118 3.077062 2.457170 2.929222 3.244266 13 C 2.601088 3.223199 3.432685 1.541968 2.166105 14 H 3.127668 3.980562 3.737616 2.176581 2.323673 15 H 3.485660 3.928498 4.303008 2.175760 2.672413 16 H 2.179208 2.436311 2.540820 3.522009 4.143786 6 7 8 9 10 6 H 0.000000 7 C 3.076393 0.000000 8 H 3.785759 1.085298 0.000000 9 C 3.579104 1.337552 2.133202 0.000000 10 H 4.541739 2.134734 2.525270 1.083707 0.000000 11 C 3.400764 2.454671 3.469716 1.501036 2.215197 12 H 3.941287 2.890105 3.892895 2.140568 2.832525 13 C 2.168049 1.500180 2.208472 2.465205 3.477412 14 H 3.018681 2.125624 2.771897 2.919545 3.903096 15 H 2.325266 2.155966 2.399754 3.356484 4.271343 16 H 4.214927 3.360554 4.278056 2.163773 2.410543 11 12 13 14 15 11 C 0.000000 12 H 1.109990 0.000000 13 C 2.840979 3.037215 0.000000 14 H 3.125136 2.909844 1.111393 0.000000 15 H 3.898544 4.143397 1.106400 1.769354 0.000000 16 H 1.105147 1.771006 3.916810 4.225157 4.945397 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 0.498518 -1.323515 -0.246991 2 1 0 0.738608 -1.433277 -1.322918 3 1 0 0.749336 -2.291691 0.223087 4 6 0 -1.008994 -1.048102 -0.096668 5 1 0 -1.434401 -1.725515 0.667046 6 1 0 -1.510562 -1.311260 -1.047857 7 6 0 -0.362442 1.409848 -0.186703 8 1 0 -0.750411 2.361751 -0.534890 9 6 0 0.944305 1.128805 -0.136980 10 1 0 1.715764 1.827000 -0.439958 11 6 0 1.394756 -0.220260 0.342843 12 1 0 1.345803 -0.248850 1.451384 13 6 0 -1.376005 0.403463 0.272012 14 1 0 -1.468470 0.486976 1.376398 15 1 0 -2.376901 0.643459 -0.133859 16 1 0 2.450403 -0.410030 0.076487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6296103 4.5807595 2.5771003 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 146.4567616538 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000189 0.000047 -0.003638 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.184889869297E-02 A.U. after 10 cycles NFock= 9 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 0.000023072 0.000352823 0.000065099 2 1 0.000052686 0.000018856 -0.000038129 3 1 -0.000000316 -0.000118371 -0.000001162 4 6 0.000148223 0.000105497 0.000081037 5 1 -0.000026230 -0.000026968 0.000130709 6 1 -0.000103102 -0.000112518 -0.000064967 7 6 -0.000072639 0.000137063 0.000108287 8 1 0.000067370 -0.000016618 0.000034566 9 6 -0.000059096 -0.000558299 0.000055642 10 1 0.000128519 0.000171233 0.000054406 11 6 -0.000391333 -0.000027600 -0.000185158 12 1 0.000028295 0.000068992 0.000031386 13 6 0.000187856 -0.000053882 -0.000200619 14 1 -0.000077662 0.000040682 0.000121252 15 1 -0.000054695 -0.000014362 -0.000104700 16 1 0.000149054 0.000033472 -0.000087651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558299 RMS 0.000143117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341785 RMS 0.000068269 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.42D-06 DEPred=-6.59D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 2.4000D+00 1.2600D-01 Trust test= 1.43D+00 RLast= 4.20D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00335 0.00622 0.01390 0.01891 0.02403 Eigenvalues --- 0.03434 0.03850 0.04437 0.04720 0.05479 Eigenvalues --- 0.05625 0.06005 0.06208 0.08412 0.09221 Eigenvalues --- 0.09444 0.09942 0.10191 0.10698 0.11787 Eigenvalues --- 0.12865 0.16013 0.16241 0.18516 0.20500 Eigenvalues --- 0.21519 0.27385 0.30381 0.31109 0.32565 Eigenvalues --- 0.32600 0.32667 0.32933 0.33021 0.33116 Eigenvalues --- 0.34628 0.35400 0.36857 0.41658 0.45995 Eigenvalues --- 0.55450 0.65247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.07050233D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07431 -1.45873 0.25918 0.14777 -0.02254 Iteration 1 RMS(Cart)= 0.00618601 RMS(Int)= 0.00002176 Iteration 2 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09352 0.00005 0.00061 -0.00025 0.00036 2.09388 R2 2.08834 0.00009 -0.00056 0.00028 -0.00028 2.08806 R3 2.90984 -0.00003 -0.00016 -0.00028 -0.00044 2.90940 R4 2.90816 -0.00024 0.00006 -0.00107 -0.00101 2.90715 R5 2.08994 0.00012 0.00001 0.00011 0.00012 2.09005 R6 2.09204 0.00013 0.00010 0.00011 0.00022 2.09226 R7 2.91390 -0.00003 -0.00032 0.00012 -0.00019 2.91370 R8 2.05092 -0.00006 0.00024 0.00010 0.00034 2.05125 R9 2.52761 -0.00005 -0.00070 0.00061 -0.00009 2.52751 R10 2.83493 -0.00005 -0.00042 -0.00018 -0.00060 2.83433 R11 2.04791 0.00019 -0.00012 0.00053 0.00041 2.04832 R12 2.83655 -0.00034 -0.00057 0.00000 -0.00058 2.83597 R13 2.09758 0.00003 -0.00006 0.00004 -0.00002 2.09756 R14 2.08843 0.00016 0.00041 0.00021 0.00063 2.08905 R15 2.10023 0.00014 0.00011 0.00004 0.00015 2.10038 R16 2.09079 0.00009 0.00009 0.00023 0.00031 2.09111 A1 1.85160 -0.00001 -0.00012 -0.00004 -0.00016 1.85145 A2 1.90150 0.00002 -0.00046 0.00034 -0.00011 1.90138 A3 1.89341 -0.00002 -0.00059 0.00023 -0.00035 1.89306 A4 1.91492 -0.00003 -0.00031 -0.00029 -0.00060 1.91433 A5 1.91013 0.00002 0.00044 -0.00055 -0.00011 1.91002 A6 1.98725 0.00001 0.00097 0.00029 0.00123 1.98848 A7 1.91181 0.00003 -0.00011 -0.00027 -0.00038 1.91143 A8 1.89353 0.00002 -0.00037 -0.00022 -0.00059 1.89294 A9 2.00947 -0.00004 0.00092 0.00071 0.00161 2.01108 A10 1.84777 -0.00002 0.00012 -0.00018 -0.00005 1.84772 A11 1.89647 0.00000 -0.00040 0.00018 -0.00021 1.89626 A12 1.89797 0.00001 -0.00022 -0.00029 -0.00051 1.89747 A13 2.14774 0.00000 -0.00074 -0.00010 -0.00083 2.14690 A14 2.03193 0.00009 -0.00091 -0.00018 -0.00108 2.03085 A15 2.10336 -0.00009 0.00159 0.00030 0.00186 2.10522 A16 2.15281 -0.00002 -0.00040 -0.00022 -0.00060 2.15221 A17 2.08738 0.00009 0.00098 0.00064 0.00158 2.08896 A18 2.04292 -0.00007 -0.00057 -0.00040 -0.00096 2.04196 A19 1.92520 0.00006 0.00144 0.00041 0.00182 1.92701 A20 1.91625 0.00003 0.00053 -0.00015 0.00038 1.91663 A21 1.91858 0.00000 -0.00103 -0.00009 -0.00112 1.91746 A22 1.90621 -0.00006 -0.00055 -0.00021 -0.00077 1.90544 A23 1.94329 -0.00005 -0.00061 0.00004 -0.00056 1.94273 A24 1.85293 0.00001 0.00020 -0.00002 0.00018 1.85310 A25 1.97969 0.00002 0.00122 0.00076 0.00195 1.98164 A26 1.90512 0.00000 0.00028 0.00012 0.00040 1.90552 A27 1.90901 -0.00001 -0.00089 -0.00015 -0.00104 1.90798 A28 1.88562 -0.00004 -0.00027 -0.00012 -0.00038 1.88524 A29 1.93212 0.00002 -0.00036 -0.00061 -0.00097 1.93116 A30 1.84727 0.00001 -0.00003 -0.00004 -0.00007 1.84720 D1 2.28632 0.00003 0.00151 0.00122 0.00273 2.28906 D2 0.27697 0.00002 0.00162 0.00170 0.00332 0.28029 D3 -1.85385 0.00003 0.00156 0.00176 0.00332 -1.85053 D4 0.26628 0.00004 0.00208 0.00124 0.00331 0.26959 D5 -1.74308 0.00003 0.00219 0.00171 0.00390 -1.73918 D6 2.40929 0.00004 0.00213 0.00178 0.00390 2.41319 D7 -1.88110 0.00003 0.00106 0.00196 0.00303 -1.87807 D8 2.39273 0.00002 0.00118 0.00244 0.00361 2.39635 D9 0.26191 0.00002 0.00112 0.00250 0.00362 0.26553 D10 1.26663 0.00002 0.00368 0.00139 0.00507 1.27169 D11 -2.91502 0.00000 0.00423 0.00129 0.00551 -2.90951 D12 -0.88284 0.00004 0.00418 0.00112 0.00530 -0.87753 D13 -3.00362 0.00001 0.00345 0.00118 0.00463 -2.99899 D14 -0.90208 0.00000 0.00400 0.00108 0.00508 -0.89700 D15 1.13010 0.00003 0.00396 0.00091 0.00487 1.13497 D16 -0.85363 0.00000 0.00405 0.00059 0.00465 -0.84898 D17 1.24791 -0.00001 0.00459 0.00050 0.00510 1.25300 D18 -3.00310 0.00002 0.00455 0.00033 0.00489 -2.99821 D19 0.47112 -0.00006 -0.00615 -0.00450 -0.01065 0.46047 D20 -1.63226 -0.00003 -0.00681 -0.00493 -0.01174 -1.64400 D21 2.63730 -0.00003 -0.00644 -0.00486 -0.01131 2.62600 D22 2.62231 -0.00005 -0.00595 -0.00421 -0.01017 2.61214 D23 0.51892 -0.00001 -0.00662 -0.00464 -0.01126 0.50767 D24 -1.49470 -0.00002 -0.00625 -0.00457 -0.01082 -1.50552 D25 -1.65730 -0.00006 -0.00613 -0.00447 -0.01061 -1.66791 D26 2.52250 -0.00003 -0.00680 -0.00490 -0.01170 2.51080 D27 0.50888 -0.00003 -0.00642 -0.00484 -0.01126 0.49761 D28 -0.00060 0.00005 -0.00429 0.00167 -0.00261 -0.00321 D29 -3.12868 0.00002 -0.00523 0.00014 -0.00509 -3.13377 D30 -3.12255 0.00002 0.00011 0.00065 0.00076 -3.12179 D31 0.03255 -0.00001 -0.00084 -0.00088 -0.00172 0.03084 D32 2.49759 0.00004 0.01035 0.00319 0.01355 2.51114 D33 -1.67122 0.00003 0.01130 0.00375 0.01504 -1.65618 D34 0.34403 0.00003 0.01091 0.00330 0.01422 0.35825 D35 -0.66239 0.00007 0.00623 0.00415 0.01039 -0.65199 D36 1.45199 0.00005 0.00719 0.00470 0.01189 1.46388 D37 -2.81595 0.00005 0.00680 0.00426 0.01107 -2.80488 D38 0.73677 0.00000 -0.00432 -0.00139 -0.00572 0.73104 D39 -1.37079 -0.00004 -0.00551 -0.00133 -0.00684 -1.37764 D40 2.87176 0.00001 -0.00506 -0.00120 -0.00626 2.86549 D41 -2.39216 -0.00003 -0.00521 -0.00283 -0.00804 -2.40020 D42 1.78347 -0.00007 -0.00640 -0.00277 -0.00916 1.77430 D43 -0.25717 -0.00002 -0.00594 -0.00264 -0.00858 -0.26575 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.025866 0.001800 NO RMS Displacement 0.006183 0.001200 NO Predicted change in Energy=-3.654939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683353 -1.268346 -0.114972 2 1 0 1.024535 -1.400567 -1.160844 3 1 0 1.047003 -2.152143 0.439627 4 6 0 -0.855764 -1.238520 -0.091384 5 1 0 -1.226786 -1.928521 0.689318 6 1 0 -1.228939 -1.640734 -1.053049 7 6 0 -0.608174 1.284686 -0.306464 8 1 0 -1.114072 2.141604 -0.740075 9 6 0 0.718147 1.227066 -0.143775 10 1 0 1.388836 2.027617 -0.433924 11 6 0 1.340908 0.000122 0.455365 12 1 0 1.212665 0.027355 1.557575 13 6 0 -1.482617 0.150978 0.140347 14 1 0 -1.688594 0.282392 1.224631 15 1 0 -2.467610 0.196588 -0.361845 16 1 0 2.430852 -0.027240 0.272729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108032 0.000000 3 H 1.104951 1.768298 0.000000 4 C 1.539587 2.169223 2.176511 0.000000 5 H 2.175165 2.961466 2.298362 1.106008 0.000000 6 H 2.162296 2.268798 2.769392 1.107175 1.765976 7 C 2.867522 3.256729 3.886908 2.544431 3.420375 8 H 3.905029 4.159045 4.949566 3.451486 4.315297 9 C 2.495821 2.834211 3.444932 2.925586 3.799282 10 H 3.385677 3.523290 4.283729 3.977841 4.873827 11 C 1.538399 2.161978 2.172296 2.580414 3.219853 12 H 2.180923 3.076387 2.455090 2.932559 3.245034 13 C 2.602133 3.222762 3.434081 1.541865 2.165903 14 H 3.134558 3.985462 3.745221 2.176849 2.321199 15 H 3.483611 3.922292 4.302488 2.175025 2.675945 16 H 2.178166 2.432876 2.541280 3.521594 4.143276 6 7 8 9 10 6 H 0.000000 7 C 3.082340 0.000000 8 H 3.797002 1.085477 0.000000 9 C 3.583602 1.337503 2.132834 0.000000 10 H 4.548941 2.134536 2.524138 1.083925 0.000000 11 C 3.401740 2.455486 3.470151 1.500731 2.214469 12 H 3.944530 2.893264 3.893963 2.139731 2.828101 13 C 2.167667 1.499862 2.207614 2.466182 3.478046 14 H 3.016210 2.125124 2.765287 2.925294 3.907325 15 H 2.321169 2.155116 2.399627 3.355367 4.269665 16 H 4.213683 3.360400 4.277399 2.163358 2.409895 11 12 13 14 15 11 C 0.000000 12 H 1.109980 0.000000 13 C 2.845046 3.047682 0.000000 14 H 3.138364 2.931415 1.111471 0.000000 15 H 3.900159 4.154183 1.106566 1.769502 0.000000 16 H 1.105478 1.771381 3.919761 4.239318 4.944463 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 0.512953 -1.318558 -0.245620 2 1 0 0.752450 -1.428328 -1.321876 3 1 0 0.774645 -2.282901 0.226055 4 6 0 -0.997093 -1.059788 -0.093542 5 1 0 -1.412725 -1.738273 0.674679 6 1 0 -1.497113 -1.334431 -1.042429 7 6 0 -0.377776 1.406434 -0.184778 8 1 0 -0.774972 2.357304 -0.525868 9 6 0 0.931872 1.139391 -0.135544 10 1 0 1.695597 1.848244 -0.434113 11 6 0 1.398910 -0.205338 0.339610 12 1 0 1.357038 -0.234940 1.448405 13 6 0 -1.382472 0.388810 0.267563 14 1 0 -1.486089 0.474856 1.370843 15 1 0 -2.382415 0.616105 -0.148296 16 1 0 2.455218 -0.383346 0.066462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6280396 4.5805570 2.5733356 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 146.4378503474 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000213 -0.000001 -0.005522 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.185625902282E-02 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 -0.000014482 0.000290859 -0.000168633 2 1 0.000009887 0.000020973 -0.000003966 3 1 0.000058507 -0.000220208 0.000040201 4 6 0.000062515 0.000071999 0.000058187 5 1 -0.000028149 -0.000020543 0.000126416 6 1 -0.000107500 -0.000131833 -0.000034920 7 6 0.000027486 0.000292898 0.000190939 8 1 0.000097130 -0.000081396 -0.000089045 9 6 -0.000085695 -0.000400968 0.000028396 10 1 0.000078791 0.000137282 0.000033102 11 6 -0.000193769 0.000012778 -0.000097987 12 1 0.000026214 0.000048861 0.000062547 13 6 0.000112831 -0.000116844 -0.000163135 14 1 -0.000050048 0.000007712 0.000093795 15 1 -0.000071768 0.000013264 -0.000061752 16 1 0.000078053 0.000075167 -0.000014143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400968 RMS 0.000121532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220164 RMS 0.000057428 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.36D-06 DEPred=-3.65D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 2.4000D+00 1.5947D-01 Trust test= 2.01D+00 RLast= 5.32D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00597 0.01360 0.02032 0.02838 Eigenvalues --- 0.03424 0.03843 0.04475 0.04680 0.05485 Eigenvalues --- 0.05618 0.06004 0.06236 0.08408 0.09261 Eigenvalues --- 0.09477 0.09967 0.10252 0.10732 0.11853 Eigenvalues --- 0.12866 0.16023 0.16283 0.18465 0.20519 Eigenvalues --- 0.21475 0.27327 0.30484 0.31236 0.32074 Eigenvalues --- 0.32599 0.32631 0.32939 0.33022 0.33302 Eigenvalues --- 0.34747 0.35407 0.36595 0.41176 0.45396 Eigenvalues --- 0.55848 0.65353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.83854953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97978 -1.02385 -0.21866 0.28277 -0.02004 Iteration 1 RMS(Cart)= 0.00700375 RMS(Int)= 0.00002688 Iteration 2 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09388 0.00000 0.00035 -0.00006 0.00029 2.09416 R2 2.08806 0.00022 0.00003 0.00049 0.00052 2.08857 R3 2.90940 0.00005 -0.00034 0.00004 -0.00031 2.90909 R4 2.90715 -0.00001 -0.00081 0.00024 -0.00057 2.90659 R5 2.09005 0.00011 0.00033 0.00002 0.00035 2.09040 R6 2.09226 0.00011 0.00038 0.00002 0.00040 2.09266 R7 2.91370 0.00000 0.00011 -0.00034 -0.00023 2.91347 R8 2.05125 -0.00007 0.00017 -0.00001 0.00015 2.05141 R9 2.52751 -0.00010 0.00008 -0.00048 -0.00040 2.52712 R10 2.83433 0.00009 -0.00043 0.00013 -0.00031 2.83402 R11 2.04832 0.00014 0.00064 0.00000 0.00064 2.04897 R12 2.83597 -0.00022 -0.00090 0.00020 -0.00069 2.83528 R13 2.09756 0.00006 0.00007 0.00011 0.00018 2.09774 R14 2.08905 0.00008 0.00076 -0.00008 0.00068 2.08973 R15 2.10038 0.00010 0.00036 -0.00005 0.00032 2.10069 R16 2.09111 0.00009 0.00040 0.00007 0.00047 2.09158 A1 1.85145 -0.00002 -0.00025 -0.00013 -0.00038 1.85107 A2 1.90138 0.00001 -0.00009 -0.00001 -0.00010 1.90128 A3 1.89306 0.00002 -0.00012 0.00049 0.00037 1.89343 A4 1.91433 -0.00001 -0.00075 -0.00003 -0.00077 1.91356 A5 1.91002 0.00002 -0.00009 -0.00021 -0.00030 1.90973 A6 1.98848 -0.00001 0.00121 -0.00010 0.00109 1.98957 A7 1.91143 0.00004 -0.00045 0.00005 -0.00039 1.91104 A8 1.89294 0.00002 -0.00028 0.00017 -0.00009 1.89285 A9 2.01108 -0.00005 0.00127 0.00027 0.00150 2.01258 A10 1.84772 -0.00003 -0.00018 -0.00023 -0.00041 1.84731 A11 1.89626 0.00001 -0.00010 0.00000 -0.00009 1.89617 A12 1.89747 0.00001 -0.00038 -0.00030 -0.00067 1.89679 A13 2.14690 -0.00003 -0.00078 -0.00045 -0.00121 2.14569 A14 2.03085 0.00010 -0.00069 -0.00008 -0.00075 2.03010 A15 2.10522 -0.00007 0.00143 0.00055 0.00195 2.10717 A16 2.15221 -0.00005 -0.00063 -0.00034 -0.00096 2.15125 A17 2.08896 0.00009 0.00167 0.00020 0.00185 2.09080 A18 2.04196 -0.00004 -0.00102 0.00014 -0.00087 2.04110 A19 1.92701 0.00002 0.00172 0.00000 0.00171 1.92872 A20 1.91663 0.00003 0.00066 -0.00010 0.00056 1.91720 A21 1.91746 0.00005 -0.00086 0.00044 -0.00041 1.91705 A22 1.90544 -0.00002 -0.00072 0.00010 -0.00062 1.90482 A23 1.94273 -0.00007 -0.00088 -0.00021 -0.00108 1.94165 A24 1.85310 -0.00001 0.00003 -0.00025 -0.00022 1.85289 A25 1.98164 0.00003 0.00174 0.00072 0.00243 1.98406 A26 1.90552 0.00000 0.00020 0.00000 0.00020 1.90573 A27 1.90798 -0.00002 -0.00063 -0.00044 -0.00105 1.90692 A28 1.88524 -0.00004 -0.00054 0.00008 -0.00045 1.88479 A29 1.93116 0.00002 -0.00080 -0.00025 -0.00104 1.93012 A30 1.84720 0.00000 -0.00009 -0.00015 -0.00025 1.84694 D1 2.28906 0.00003 0.00239 0.00238 0.00478 2.29383 D2 0.28029 0.00002 0.00299 0.00254 0.00553 0.28582 D3 -1.85053 0.00003 0.00282 0.00262 0.00544 -1.84509 D4 0.26959 0.00005 0.00315 0.00256 0.00571 0.27530 D5 -1.73918 0.00004 0.00375 0.00272 0.00646 -1.73271 D6 2.41319 0.00005 0.00358 0.00280 0.00638 2.41957 D7 -1.87807 0.00004 0.00297 0.00294 0.00591 -1.87216 D8 2.39635 0.00004 0.00357 0.00309 0.00666 2.40301 D9 0.26553 0.00005 0.00341 0.00317 0.00657 0.27210 D10 1.27169 -0.00001 0.00488 -0.00044 0.00445 1.27614 D11 -2.90951 0.00000 0.00550 -0.00038 0.00512 -2.90438 D12 -0.87753 0.00003 0.00542 -0.00048 0.00494 -0.87259 D13 -2.99899 -0.00001 0.00447 -0.00044 0.00404 -2.99495 D14 -0.89700 -0.00001 0.00509 -0.00037 0.00471 -0.89229 D15 1.13497 0.00002 0.00501 -0.00047 0.00454 1.13951 D16 -0.84898 -0.00002 0.00429 -0.00071 0.00358 -0.84540 D17 1.25300 -0.00002 0.00490 -0.00065 0.00426 1.25726 D18 -2.99821 0.00001 0.00482 -0.00075 0.00408 -2.99413 D19 0.46047 -0.00007 -0.00954 -0.00416 -0.01370 0.44678 D20 -1.64400 -0.00004 -0.01015 -0.00473 -0.01488 -1.65888 D21 2.62600 -0.00003 -0.00980 -0.00430 -0.01411 2.61188 D22 2.61214 -0.00005 -0.00930 -0.00390 -0.01321 2.59893 D23 0.50767 -0.00002 -0.00992 -0.00448 -0.01439 0.49328 D24 -1.50552 -0.00001 -0.00957 -0.00405 -0.01362 -1.51914 D25 -1.66791 -0.00007 -0.00977 -0.00433 -0.01410 -1.68201 D26 2.51080 -0.00004 -0.01038 -0.00491 -0.01528 2.49552 D27 0.49761 -0.00003 -0.01003 -0.00448 -0.01451 0.48310 D28 -0.00321 0.00007 -0.00025 0.00062 0.00037 -0.00284 D29 -3.13377 0.00005 -0.00232 0.00063 -0.00169 -3.13546 D30 -3.12179 0.00002 0.00148 -0.00032 0.00116 -3.12063 D31 0.03084 0.00000 -0.00059 -0.00031 -0.00091 0.02993 D32 2.51114 -0.00002 0.01033 0.00187 0.01220 2.52334 D33 -1.65618 -0.00003 0.01133 0.00238 0.01371 -1.64247 D34 0.35825 -0.00004 0.01048 0.00211 0.01259 0.37084 D35 -0.65199 0.00002 0.00871 0.00274 0.01145 -0.64054 D36 1.46388 0.00002 0.00971 0.00326 0.01296 1.47684 D37 -2.80488 0.00001 0.00886 0.00298 0.01185 -2.79304 D38 0.73104 0.00000 -0.00586 -0.00083 -0.00670 0.72435 D39 -1.37764 -0.00003 -0.00729 -0.00077 -0.00806 -1.38570 D40 2.86549 0.00004 -0.00637 -0.00041 -0.00678 2.85872 D41 -2.40020 -0.00002 -0.00781 -0.00082 -0.00863 -2.40883 D42 1.77430 -0.00005 -0.00924 -0.00076 -0.01000 1.76431 D43 -0.26575 0.00002 -0.00831 -0.00040 -0.00871 -0.27446 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.029454 0.001800 NO RMS Displacement 0.007001 0.001200 NO Predicted change in Energy=-3.242255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683154 -1.268698 -0.115183 2 1 0 1.021686 -1.402674 -1.161853 3 1 0 1.047600 -2.152454 0.439504 4 6 0 -0.855744 -1.239089 -0.087810 5 1 0 -1.224227 -1.924318 0.698540 6 1 0 -1.231283 -1.648438 -1.045780 7 6 0 -0.607890 1.285857 -0.303253 8 1 0 -1.112826 2.146146 -0.731483 9 6 0 0.718173 1.227681 -0.140400 10 1 0 1.388033 2.031384 -0.424972 11 6 0 1.343309 -0.000698 0.452374 12 1 0 1.222436 0.025623 1.555534 13 6 0 -1.484428 0.150829 0.135479 14 1 0 -1.702427 0.283727 1.217402 15 1 0 -2.464233 0.194988 -0.377432 16 1 0 2.432410 -0.027529 0.262592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108184 0.000000 3 H 1.105226 1.768385 0.000000 4 C 1.539425 2.169118 2.176008 0.000000 5 H 2.174875 2.962651 2.297900 1.106193 0.000000 6 H 2.162239 2.269304 2.766479 1.107386 1.766016 7 C 2.868435 3.258974 3.887715 2.546213 3.418872 8 H 3.907240 4.163589 4.951425 3.455462 4.315791 9 C 2.496752 2.838002 3.445305 2.926591 3.796292 10 H 3.388712 3.531283 4.285758 3.980478 4.871731 11 C 1.538100 2.162107 2.172019 2.580938 3.217631 12 H 2.181144 3.076447 2.453592 2.935798 3.243897 13 C 2.603133 3.221343 3.436381 1.541744 2.165867 14 H 3.142738 3.990688 3.755364 2.177021 2.318050 15 H 3.480976 3.914010 4.302423 2.174327 2.680819 16 H 2.177869 2.431092 2.542499 3.521734 4.142324 6 7 8 9 10 6 H 0.000000 7 C 3.090316 0.000000 8 H 3.809420 1.085558 0.000000 9 C 3.590564 1.337292 2.132021 0.000000 10 H 4.559310 2.134089 2.522184 1.084266 0.000000 11 C 3.404120 2.456293 3.470310 1.500363 2.213841 12 H 3.948424 2.897132 3.896218 2.139023 2.823633 13 C 2.167214 1.499698 2.207034 2.467220 3.478739 14 H 3.012844 2.124774 2.759417 2.931548 3.911858 15 H 2.316263 2.154415 2.399722 3.354153 4.267852 16 H 4.214478 3.359849 4.275715 2.162536 2.408857 11 12 13 14 15 11 C 0.000000 12 H 1.110074 0.000000 13 C 2.849470 3.059306 0.000000 14 H 3.153200 2.955635 1.111640 0.000000 15 H 3.901825 4.166122 1.106817 1.769666 0.000000 16 H 1.105838 1.771598 3.922957 4.255046 4.943304 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 0.516839 -1.317334 -0.245146 2 1 0 0.753623 -1.428408 -1.322024 3 1 0 0.782513 -2.280559 0.227230 4 6 0 -0.993559 -1.063853 -0.089333 5 1 0 -1.403254 -1.739162 0.685116 6 1 0 -1.495945 -1.347758 -1.034484 7 6 0 -0.381758 1.406000 -0.182747 8 1 0 -0.780223 2.358145 -0.519024 9 6 0 0.928429 1.142720 -0.133328 10 1 0 1.689884 1.856680 -0.426720 11 6 0 1.401542 -0.201471 0.336148 12 1 0 1.367098 -0.232440 1.445255 13 6 0 -1.385949 0.385008 0.262528 14 1 0 -1.501507 0.474921 1.364482 15 1 0 -2.382565 0.607284 -0.164547 16 1 0 2.457114 -0.375122 0.055987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6268401 4.5790579 2.5691939 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 146.4130694334 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000222 -0.000050 -0.001588 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.186182919998E-02 A.U. after 9 cycles NFock= 8 Conv=0.92D-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 0.000002784 0.000154306 -0.000226441 2 1 -0.000011406 0.000083873 0.000052908 3 1 0.000053010 -0.000153581 -0.000017575 4 6 0.000010766 0.000021560 0.000035901 5 1 0.000000010 0.000037410 0.000092956 6 1 -0.000040681 -0.000138829 0.000028231 7 6 -0.000070586 0.000248018 0.000143171 8 1 0.000043249 -0.000080534 -0.000124613 9 6 0.000080762 -0.000200507 0.000002848 10 1 0.000026551 0.000053506 0.000020463 11 6 -0.000019854 -0.000016314 0.000003859 12 1 0.000001039 0.000000334 0.000030379 13 6 -0.000002365 -0.000079856 -0.000093860 14 1 -0.000008399 -0.000013457 0.000023578 15 1 -0.000044344 0.000047796 -0.000009101 16 1 -0.000020534 0.000036275 0.000037296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248018 RMS 0.000083174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131465 RMS 0.000038706 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 6 7 8 9 10 11 12 DE= -5.57D-06 DEPred=-3.24D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 2.4000D+00 1.8235D-01 Trust test= 1.72D+00 RLast= 6.08D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00612 0.01346 0.02163 0.02633 Eigenvalues --- 0.03375 0.03870 0.04474 0.04652 0.05488 Eigenvalues --- 0.05611 0.06005 0.06220 0.08396 0.09217 Eigenvalues --- 0.09489 0.09991 0.10264 0.10751 0.11899 Eigenvalues --- 0.12900 0.16019 0.16156 0.18462 0.20217 Eigenvalues --- 0.21508 0.27461 0.30582 0.31484 0.31694 Eigenvalues --- 0.32618 0.32640 0.32949 0.33032 0.33423 Eigenvalues --- 0.34823 0.35233 0.35801 0.40244 0.42720 Eigenvalues --- 0.55927 0.67227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.50790536D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59423 -0.27491 -0.58644 0.27589 -0.00877 Iteration 1 RMS(Cart)= 0.00661593 RMS(Int)= 0.00002518 Iteration 2 RMS(Cart)= 0.00002877 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09416 -0.00006 0.00014 -0.00009 0.00006 2.09422 R2 2.08857 0.00013 0.00048 0.00015 0.00062 2.08920 R3 2.90909 0.00005 -0.00025 -0.00006 -0.00030 2.90879 R4 2.90659 -0.00001 -0.00077 -0.00004 -0.00080 2.90579 R5 2.09040 0.00004 0.00033 0.00000 0.00034 2.09074 R6 2.09266 0.00004 0.00037 -0.00001 0.00036 2.09301 R7 2.91347 0.00004 -0.00019 0.00016 -0.00005 2.91343 R8 2.05141 -0.00003 0.00003 0.00008 0.00012 2.05152 R9 2.52712 0.00007 -0.00016 -0.00001 -0.00018 2.52694 R10 2.83402 0.00008 -0.00023 0.00005 -0.00019 2.83383 R11 2.04897 0.00005 0.00066 -0.00005 0.00061 2.04957 R12 2.83528 -0.00009 -0.00070 -0.00002 -0.00071 2.83456 R13 2.09774 0.00003 0.00017 0.00001 0.00017 2.09791 R14 2.08973 -0.00003 0.00058 -0.00011 0.00047 2.09020 R15 2.10069 0.00002 0.00031 -0.00004 0.00027 2.10097 R16 2.09158 0.00005 0.00040 0.00006 0.00046 2.09204 A1 1.85107 -0.00001 -0.00029 -0.00009 -0.00038 1.85068 A2 1.90128 0.00002 0.00010 0.00010 0.00021 1.90148 A3 1.89343 0.00000 0.00031 0.00027 0.00058 1.89402 A4 1.91356 -0.00001 -0.00065 0.00000 -0.00064 1.91292 A5 1.90973 0.00000 -0.00036 -0.00009 -0.00044 1.90929 A6 1.98957 0.00000 0.00083 -0.00018 0.00062 1.99019 A7 1.91104 0.00001 -0.00033 -0.00008 -0.00040 1.91064 A8 1.89285 -0.00001 0.00009 -0.00015 -0.00005 1.89280 A9 2.01258 -0.00001 0.00105 0.00019 0.00120 2.01377 A10 1.84731 -0.00002 -0.00035 -0.00015 -0.00050 1.84681 A11 1.89617 0.00000 -0.00005 0.00011 0.00007 1.89624 A12 1.89679 0.00002 -0.00053 0.00005 -0.00046 1.89633 A13 2.14569 0.00001 -0.00084 -0.00016 -0.00098 2.14472 A14 2.03010 0.00005 -0.00038 -0.00030 -0.00066 2.02944 A15 2.10717 -0.00006 0.00121 0.00047 0.00165 2.10881 A16 2.15125 -0.00003 -0.00074 -0.00011 -0.00084 2.15042 A17 2.09080 0.00006 0.00146 0.00013 0.00156 2.09236 A18 2.04110 -0.00003 -0.00070 -0.00002 -0.00071 2.04038 A19 1.92872 -0.00001 0.00122 -0.00018 0.00103 1.92975 A20 1.91720 0.00000 0.00046 -0.00008 0.00037 1.91757 A21 1.91705 0.00004 -0.00033 0.00016 -0.00016 1.91689 A22 1.90482 0.00002 -0.00041 0.00019 -0.00023 1.90459 A23 1.94165 -0.00003 -0.00082 -0.00001 -0.00083 1.94082 A24 1.85289 -0.00002 -0.00016 -0.00007 -0.00023 1.85265 A25 1.98406 0.00000 0.00172 0.00051 0.00218 1.98624 A26 1.90573 0.00000 0.00002 0.00009 0.00012 1.90584 A27 1.90692 0.00002 -0.00061 -0.00003 -0.00063 1.90630 A28 1.88479 -0.00002 -0.00034 -0.00016 -0.00048 1.88431 A29 1.93012 0.00000 -0.00074 -0.00031 -0.00104 1.92908 A30 1.84694 -0.00001 -0.00016 -0.00014 -0.00031 1.84663 D1 2.29383 0.00004 0.00331 0.00359 0.00690 2.30073 D2 0.28582 0.00006 0.00385 0.00389 0.00774 0.29355 D3 -1.84509 0.00005 0.00374 0.00381 0.00755 -1.83754 D4 0.27530 0.00005 0.00396 0.00364 0.00760 0.28290 D5 -1.73271 0.00006 0.00450 0.00394 0.00843 -1.72428 D6 2.41957 0.00005 0.00439 0.00386 0.00824 2.42781 D7 -1.87216 0.00006 0.00433 0.00389 0.00822 -1.86394 D8 2.40301 0.00008 0.00487 0.00419 0.00905 2.41206 D9 0.27210 0.00007 0.00476 0.00411 0.00886 0.28097 D10 1.27614 -0.00002 0.00344 -0.00148 0.00197 1.27811 D11 -2.90438 0.00000 0.00401 -0.00141 0.00259 -2.90179 D12 -0.87259 0.00001 0.00389 -0.00145 0.00243 -0.87016 D13 -2.99495 -0.00003 0.00308 -0.00149 0.00160 -2.99335 D14 -0.89229 -0.00001 0.00364 -0.00142 0.00222 -0.89007 D15 1.13951 0.00000 0.00352 -0.00146 0.00206 1.14157 D16 -0.84540 -0.00005 0.00255 -0.00169 0.00087 -0.84453 D17 1.25726 -0.00003 0.00311 -0.00162 0.00149 1.25875 D18 -2.99413 -0.00002 0.00299 -0.00166 0.00133 -2.99280 D19 0.44678 -0.00004 -0.00974 -0.00453 -0.01427 0.43250 D20 -1.65888 -0.00002 -0.01047 -0.00473 -0.01520 -1.67408 D21 2.61188 -0.00003 -0.00995 -0.00459 -0.01454 2.59734 D22 2.59893 -0.00003 -0.00947 -0.00442 -0.01389 2.58504 D23 0.49328 -0.00001 -0.01020 -0.00462 -0.01481 0.47846 D24 -1.51914 -0.00001 -0.00968 -0.00448 -0.01416 -1.53330 D25 -1.68201 -0.00004 -0.01019 -0.00450 -0.01469 -1.69670 D26 2.49552 -0.00002 -0.01091 -0.00470 -0.01561 2.47991 D27 0.48310 -0.00002 -0.01039 -0.00457 -0.01496 0.46814 D28 -0.00284 0.00006 0.00166 0.00023 0.00189 -0.00095 D29 -3.13546 0.00006 -0.00031 0.00027 -0.00004 -3.13550 D30 -3.12063 0.00002 0.00150 -0.00005 0.00145 -3.11918 D31 0.02993 0.00001 -0.00046 -0.00001 -0.00047 0.02946 D32 2.52334 -0.00004 0.00793 0.00226 0.01020 2.53353 D33 -1.64247 -0.00005 0.00883 0.00259 0.01141 -1.63105 D34 0.37084 -0.00006 0.00805 0.00216 0.01022 0.38105 D35 -0.64054 0.00001 0.00807 0.00252 0.01060 -0.62994 D36 1.47684 0.00000 0.00897 0.00285 0.01182 1.48866 D37 -2.79304 -0.00002 0.00819 0.00242 0.01062 -2.78242 D38 0.72435 0.00001 -0.00489 -0.00049 -0.00538 0.71897 D39 -1.38570 0.00000 -0.00595 -0.00039 -0.00635 -1.39205 D40 2.85872 0.00002 -0.00502 -0.00041 -0.00544 2.85328 D41 -2.40883 0.00001 -0.00673 -0.00045 -0.00718 -2.41602 D42 1.76431 -0.00001 -0.00779 -0.00036 -0.00815 1.75616 D43 -0.27446 0.00002 -0.00686 -0.00038 -0.00724 -0.28171 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.027438 0.001800 NO RMS Displacement 0.006614 0.001200 NO Predicted change in Energy=-2.790219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683012 -1.268560 -0.116405 2 1 0 1.018291 -1.402519 -1.164156 3 1 0 1.049152 -2.152920 0.436860 4 6 0 -0.855637 -1.239647 -0.083837 5 1 0 -1.220587 -1.919759 0.708829 6 1 0 -1.234314 -1.656817 -1.037407 7 6 0 -0.607457 1.286881 -0.300578 8 1 0 -1.111279 2.149645 -0.725282 9 6 0 0.718404 1.228091 -0.137070 10 1 0 1.387705 2.034593 -0.416215 11 6 0 1.345208 -0.001666 0.450104 12 1 0 1.229861 0.022962 1.553987 13 6 0 -1.486059 0.150802 0.130913 14 1 0 -1.715274 0.285486 1.210444 15 1 0 -2.460922 0.193706 -0.391951 16 1 0 2.433639 -0.027938 0.255025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108214 0.000000 3 H 1.105556 1.768419 0.000000 4 C 1.539265 2.169152 2.175641 0.000000 5 H 2.174571 2.964487 2.297835 1.106372 0.000000 6 H 2.162204 2.270454 2.762933 1.107576 1.765975 7 C 2.868712 3.259094 3.888496 2.547924 3.417217 8 H 3.908239 4.164798 4.952787 3.458917 4.316094 9 C 2.496987 2.839884 3.445290 2.927485 3.792649 10 H 3.390767 3.536894 4.286913 3.982927 4.868861 11 C 1.537679 2.162197 2.171570 2.580970 3.213926 12 H 2.181120 3.076533 2.452568 2.936997 3.239313 13 C 2.603963 3.218971 3.439191 1.541720 2.166030 14 H 3.150771 3.995054 3.766471 2.177193 2.315045 15 H 3.478285 3.905017 4.302813 2.174023 2.686425 16 H 2.177567 2.430382 2.542718 3.521705 4.139842 6 7 8 9 10 6 H 0.000000 7 C 3.098585 0.000000 8 H 3.821219 1.085620 0.000000 9 C 3.598112 1.337199 2.131431 0.000000 10 H 4.570271 2.133804 2.520651 1.084588 0.000000 11 C 3.406780 2.456986 3.470447 1.499986 2.213293 12 H 3.950841 2.900456 3.898562 2.138597 2.820155 13 C 2.166988 1.499600 2.206558 2.468202 3.479444 14 H 3.009434 2.124438 2.754438 2.937190 3.915849 15 H 2.312059 2.153767 2.399655 3.353063 4.266308 16 H 4.216339 3.359422 4.274262 2.161800 2.408024 11 12 13 14 15 11 C 0.000000 12 H 1.110167 0.000000 13 C 2.853279 3.068827 0.000000 14 H 3.166563 2.976703 1.111784 0.000000 15 H 3.903057 4.175848 1.107062 1.769769 0.000000 16 H 1.106087 1.771715 3.925733 4.269021 4.942108 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 0.520571 -1.315616 -0.245764 2 1 0 0.754318 -1.426074 -1.323400 3 1 0 0.790743 -2.278463 0.225604 4 6 0 -0.990066 -1.067785 -0.084864 5 1 0 -1.392892 -1.739752 0.696322 6 1 0 -1.495590 -1.361401 -1.025587 7 6 0 -0.385461 1.405493 -0.181110 8 1 0 -0.785175 2.358237 -0.514393 9 6 0 0.925297 1.145679 -0.131009 10 1 0 1.684776 1.864290 -0.419316 11 6 0 1.403639 -0.197973 0.333478 12 1 0 1.374638 -0.230869 1.442778 13 6 0 -1.389170 0.381420 0.257802 14 1 0 -1.515880 0.475202 1.358354 15 1 0 -2.382552 0.599057 -0.179704 16 1 0 2.458752 -0.367529 0.048147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6262031 4.5777990 2.5659462 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 146.3939211719 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000164 -0.000032 -0.001506 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.186633050296E-02 A.U. after 9 cycles NFock= 8 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 0.000000934 -0.000085566 -0.000216823 2 1 -0.000028604 0.000141366 0.000057407 3 1 0.000022490 -0.000089607 -0.000095707 4 6 -0.000064765 -0.000020180 0.000007565 5 1 0.000021267 0.000109717 0.000064784 6 1 0.000018760 -0.000131387 0.000086913 7 6 -0.000047197 0.000146350 0.000054727 8 1 0.000000211 -0.000061741 -0.000109810 9 6 0.000111056 0.000065180 -0.000003309 10 1 -0.000031803 -0.000035413 -0.000005005 11 6 0.000152248 0.000003870 0.000131380 12 1 -0.000017667 -0.000019760 0.000003605 13 6 -0.000090479 -0.000043810 -0.000049611 14 1 0.000026205 -0.000036595 -0.000036329 15 1 0.000001785 0.000052593 0.000037722 16 1 -0.000074441 0.000004983 0.000072492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216823 RMS 0.000075847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111059 RMS 0.000040819 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 6 7 8 9 10 11 12 13 DE= -4.50D-06 DEPred=-2.79D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 2.4000D+00 1.7914D-01 Trust test= 1.61D+00 RLast= 5.97D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00671 0.01267 0.01839 0.02412 Eigenvalues --- 0.03317 0.03911 0.04342 0.04699 0.05479 Eigenvalues --- 0.05616 0.05983 0.06191 0.08316 0.09265 Eigenvalues --- 0.09550 0.10009 0.10243 0.10754 0.11959 Eigenvalues --- 0.12917 0.16014 0.16235 0.18497 0.20185 Eigenvalues --- 0.21576 0.27802 0.30594 0.31273 0.32516 Eigenvalues --- 0.32619 0.32860 0.32968 0.33047 0.33355 Eigenvalues --- 0.34970 0.35382 0.37000 0.41769 0.42209 Eigenvalues --- 0.55878 0.69170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.19234857D-07. DidBck=T Rises=F RFO-DIIS coefs: -1.89270 5.39639 -1.49029 -2.11534 1.10194 Iteration 1 RMS(Cart)= 0.00293614 RMS(Int)= 0.00003157 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00003125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09422 -0.00008 0.00033 -0.00028 0.00005 2.09427 R2 2.08920 0.00003 0.00030 0.00040 0.00070 2.08990 R3 2.90879 0.00005 -0.00001 -0.00008 -0.00009 2.90870 R4 2.90579 0.00011 -0.00057 -0.00016 -0.00070 2.90509 R5 2.09074 -0.00003 0.00041 -0.00001 0.00040 2.09114 R6 2.09301 -0.00003 0.00048 -0.00004 0.00044 2.09345 R7 2.91343 0.00003 -0.00058 0.00054 -0.00007 2.91336 R8 2.05152 -0.00001 -0.00031 0.00018 -0.00014 2.05139 R9 2.52694 0.00010 -0.00015 -0.00005 -0.00020 2.52674 R10 2.83383 0.00007 -0.00023 0.00012 -0.00012 2.83371 R11 2.04957 -0.00004 0.00089 -0.00019 0.00070 2.05027 R12 2.83456 0.00007 -0.00073 -0.00011 -0.00083 2.83374 R13 2.09791 0.00000 0.00021 0.00005 0.00027 2.09818 R14 2.09020 -0.00009 0.00092 -0.00041 0.00052 2.09072 R15 2.10097 -0.00005 0.00051 -0.00016 0.00035 2.10132 R16 2.09204 -0.00002 0.00026 0.00017 0.00043 2.09248 A1 1.85068 0.00000 -0.00008 -0.00022 -0.00031 1.85038 A2 1.90148 0.00003 -0.00016 0.00025 0.00010 1.90158 A3 1.89402 -0.00001 -0.00028 0.00069 0.00043 1.89445 A4 1.91292 -0.00001 -0.00072 0.00009 -0.00060 1.91232 A5 1.90929 0.00001 -0.00017 -0.00041 -0.00056 1.90873 A6 1.99019 -0.00001 0.00131 -0.00037 0.00087 1.99105 A7 1.91064 0.00000 -0.00013 -0.00015 -0.00024 1.91040 A8 1.89280 -0.00003 0.00073 -0.00044 0.00032 1.89312 A9 2.01377 0.00002 0.00044 0.00032 0.00063 2.01440 A10 1.84681 0.00000 -0.00001 -0.00035 -0.00038 1.84643 A11 1.89624 -0.00002 -0.00036 0.00041 0.00009 1.89632 A12 1.89633 0.00002 -0.00070 0.00017 -0.00050 1.89583 A13 2.14472 0.00003 -0.00043 -0.00024 -0.00061 2.14411 A14 2.02944 0.00000 0.00069 -0.00056 0.00020 2.02964 A15 2.10881 -0.00002 -0.00028 0.00081 0.00044 2.10925 A16 2.15042 -0.00002 -0.00049 -0.00021 -0.00068 2.14974 A17 2.09236 0.00002 0.00114 0.00015 0.00121 2.09358 A18 2.04038 0.00000 -0.00062 0.00006 -0.00053 2.03986 A19 1.92975 -0.00004 0.00159 -0.00032 0.00124 1.93099 A20 1.91757 -0.00001 0.00076 -0.00037 0.00039 1.91796 A21 1.91689 0.00003 -0.00056 0.00038 -0.00016 1.91673 A22 1.90459 0.00005 -0.00083 0.00049 -0.00035 1.90424 A23 1.94082 0.00000 -0.00093 0.00003 -0.00089 1.93993 A24 1.85265 -0.00002 -0.00007 -0.00020 -0.00028 1.85237 A25 1.98624 0.00000 0.00029 0.00071 0.00087 1.98711 A26 1.90584 -0.00001 -0.00039 0.00047 0.00011 1.90595 A27 1.90630 0.00002 -0.00041 0.00002 -0.00034 1.90596 A28 1.88431 0.00000 0.00006 -0.00025 -0.00015 1.88416 A29 1.92908 -0.00001 0.00020 -0.00070 -0.00045 1.92864 A30 1.84663 -0.00001 0.00024 -0.00031 -0.00009 1.84654 D1 2.30073 0.00007 -0.00693 0.00500 -0.00192 2.29882 D2 0.29355 0.00009 -0.00725 0.00574 -0.00151 0.29204 D3 -1.83754 0.00007 -0.00719 0.00564 -0.00154 -1.83908 D4 0.28290 0.00007 -0.00635 0.00507 -0.00127 0.28163 D5 -1.72428 0.00008 -0.00667 0.00582 -0.00087 -1.72515 D6 2.42781 0.00006 -0.00661 0.00572 -0.00090 2.42691 D7 -1.86394 0.00008 -0.00652 0.00581 -0.00071 -1.86465 D8 2.41206 0.00010 -0.00685 0.00656 -0.00030 2.41176 D9 0.28097 0.00007 -0.00679 0.00646 -0.00033 0.28064 D10 1.27811 -0.00003 0.00723 -0.00230 0.00494 1.28304 D11 -2.90179 -0.00001 0.00769 -0.00214 0.00555 -2.89625 D12 -0.87016 -0.00002 0.00772 -0.00238 0.00534 -0.86482 D13 -2.99335 -0.00003 0.00690 -0.00241 0.00451 -2.98884 D14 -0.89007 -0.00001 0.00736 -0.00225 0.00512 -0.88495 D15 1.14157 -0.00002 0.00739 -0.00249 0.00491 1.14648 D16 -0.84453 -0.00006 0.00677 -0.00288 0.00392 -0.84062 D17 1.25875 -0.00003 0.00723 -0.00271 0.00452 1.26328 D18 -2.99280 -0.00004 0.00726 -0.00295 0.00432 -2.98848 D19 0.43250 -0.00002 0.00371 -0.00729 -0.00359 0.42891 D20 -1.67408 -0.00002 0.00371 -0.00778 -0.00405 -1.67813 D21 2.59734 -0.00002 0.00387 -0.00767 -0.00381 2.59353 D22 2.58504 -0.00002 0.00356 -0.00694 -0.00339 2.58165 D23 0.47846 -0.00001 0.00357 -0.00743 -0.00386 0.47461 D24 -1.53330 -0.00001 0.00373 -0.00733 -0.00362 -1.53692 D25 -1.69670 -0.00001 0.00299 -0.00706 -0.00406 -1.70076 D26 2.47991 -0.00001 0.00300 -0.00755 -0.00453 2.47538 D27 0.46814 -0.00001 0.00316 -0.00745 -0.00428 0.46386 D28 -0.00095 0.00003 0.00250 0.00048 0.00298 0.00203 D29 -3.13550 0.00004 0.00064 0.00014 0.00079 -3.13471 D30 -3.11918 0.00001 0.00196 -0.00048 0.00147 -3.11771 D31 0.02946 0.00002 0.00010 -0.00082 -0.00072 0.02874 D32 2.53353 -0.00004 -0.00059 0.00366 0.00309 2.53662 D33 -1.63105 -0.00005 -0.00085 0.00454 0.00368 -1.62737 D34 0.38105 -0.00006 -0.00043 0.00365 0.00324 0.38430 D35 -0.62994 -0.00002 -0.00009 0.00456 0.00449 -0.62545 D36 1.48866 -0.00003 -0.00035 0.00544 0.00508 1.49374 D37 -2.78242 -0.00005 0.00007 0.00455 0.00465 -2.77777 D38 0.71897 0.00001 -0.00329 -0.00008 -0.00339 0.71558 D39 -1.39205 0.00001 -0.00469 0.00027 -0.00442 -1.39647 D40 2.85328 0.00001 -0.00354 0.00020 -0.00335 2.84993 D41 -2.41602 0.00002 -0.00504 -0.00039 -0.00544 -2.42146 D42 1.75616 0.00002 -0.00644 -0.00005 -0.00647 1.74968 D43 -0.28171 0.00002 -0.00528 -0.00011 -0.00540 -0.28710 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011884 0.001800 NO RMS Displacement 0.002935 0.001200 NO Predicted change in Energy=-8.715250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682878 -1.268863 -0.115733 2 1 0 1.018282 -1.405996 -1.163062 3 1 0 1.048395 -2.152429 0.439947 4 6 0 -0.855719 -1.239700 -0.083291 5 1 0 -1.220629 -1.919095 0.710303 6 1 0 -1.234816 -1.658274 -1.036348 7 6 0 -0.607732 1.287599 -0.298765 8 1 0 -1.110821 2.151373 -0.722096 9 6 0 0.718058 1.228199 -0.135763 10 1 0 1.386901 2.036651 -0.411784 11 6 0 1.346250 -0.001867 0.448155 12 1 0 1.235545 0.022888 1.552653 13 6 0 -1.486838 0.150719 0.129349 14 1 0 -1.720225 0.285322 1.208184 15 1 0 -2.459973 0.193371 -0.397226 16 1 0 2.434187 -0.027561 0.248736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108242 0.000000 3 H 1.105925 1.768532 0.000000 4 C 1.539216 2.169203 2.175431 0.000000 5 H 2.174506 2.964033 2.296956 1.106584 0.000000 6 H 2.162574 2.270716 2.763456 1.107807 1.766074 7 C 2.869612 3.262880 3.888733 2.548562 3.417126 8 H 3.909354 4.169221 4.953309 3.460134 4.316542 9 C 2.497389 2.843318 3.445171 2.927466 3.792070 10 H 3.392597 3.542896 4.288172 3.983934 4.868903 11 C 1.537306 2.162212 2.171106 2.581343 3.214553 12 H 2.181186 3.076365 2.450540 2.940039 3.242475 13 C 2.604409 3.220142 3.439239 1.541685 2.166219 14 H 3.153277 3.997848 3.768033 2.177377 2.314506 15 H 3.477770 3.904195 4.302590 2.173909 2.687956 16 H 2.177326 2.428589 2.544021 3.521790 4.141090 6 7 8 9 10 6 H 0.000000 7 C 3.100876 0.000000 8 H 3.824597 1.085547 0.000000 9 C 3.599513 1.337093 2.130924 0.000000 10 H 4.573396 2.133638 2.519538 1.084957 0.000000 11 C 3.407247 2.457368 3.470321 1.499549 2.212849 12 H 3.953722 2.902570 3.900046 2.138063 2.817296 13 C 2.166753 1.499535 2.206573 2.468363 3.479646 14 H 3.008507 2.124405 2.753089 2.939462 3.917357 15 H 2.310428 2.153562 2.399900 3.352479 4.265716 16 H 4.215715 3.358969 4.272862 2.160988 2.407086 11 12 13 14 15 11 C 0.000000 12 H 1.110308 0.000000 13 C 2.855049 3.074654 0.000000 14 H 3.172285 2.987324 1.111968 0.000000 15 H 3.903860 4.181859 1.107291 1.770035 0.000000 16 H 1.106361 1.771859 3.926890 4.275228 4.941546 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 0.525541 -1.314060 -0.244645 2 1 0 0.759361 -1.427270 -1.322008 3 1 0 0.799107 -2.274944 0.229628 4 6 0 -0.985955 -1.071719 -0.083907 5 1 0 -1.385952 -1.744249 0.698548 6 1 0 -1.490963 -1.369047 -1.024013 7 6 0 -0.390848 1.404527 -0.179936 8 1 0 -0.793265 2.356387 -0.512255 9 6 0 0.920704 1.149215 -0.130306 10 1 0 1.677465 1.872399 -0.415704 11 6 0 1.405309 -0.192669 0.331375 12 1 0 1.381124 -0.225759 1.440926 13 6 0 -1.391459 0.376297 0.256101 14 1 0 -1.522665 0.470623 1.356265 15 1 0 -2.384293 0.589680 -0.185308 16 1 0 2.460332 -0.357365 0.041828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6254339 4.5776070 2.5640894 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 146.3822556899 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000124 -0.000041 -0.001918 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.186205105427E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.000024948 -0.000366271 -0.000188376 2 1 -0.000049198 0.000180982 0.000069267 3 1 -0.000012192 -0.000002268 -0.000185739 4 6 -0.000151737 -0.000057386 -0.000017527 5 1 0.000049186 0.000187640 0.000006287 6 1 0.000104634 -0.000107428 0.000166707 7 6 -0.000056415 0.000003064 -0.000061908 8 1 -0.000076521 -0.000016554 -0.000073677 9 6 0.000200101 0.000428623 -0.000017500 10 1 -0.000105229 -0.000153299 -0.000036845 11 6 0.000381571 0.000013764 0.000285158 12 1 -0.000034064 -0.000054238 -0.000039740 13 6 -0.000212926 -0.000017604 0.000010517 14 1 0.000055886 -0.000053996 -0.000124184 15 1 0.000069911 0.000053549 0.000094872 16 1 -0.000138057 -0.000038579 0.000112688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428623 RMS 0.000143472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297023 RMS 0.000074664 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 6 7 8 9 10 11 12 13 14 DE= 4.28D-06 DEPred=-8.72D-06 R=-4.91D-01 Trust test=-4.91D-01 RLast= 2.51D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00284 0.00710 0.01418 0.01943 Eigenvalues --- 0.03238 0.03768 0.04302 0.04586 0.05456 Eigenvalues --- 0.05605 0.05977 0.06166 0.08193 0.09186 Eigenvalues --- 0.09455 0.10001 0.10243 0.10775 0.11732 Eigenvalues --- 0.12901 0.16017 0.16126 0.18520 0.20106 Eigenvalues --- 0.21457 0.27583 0.30575 0.30676 0.31367 Eigenvalues --- 0.32594 0.32633 0.32949 0.32999 0.33043 Eigenvalues --- 0.34834 0.35085 0.35592 0.40098 0.42007 Eigenvalues --- 0.55824 0.68974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.43955087D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.15544 -4.31442 0.00000 2.65772 -0.49875 Iteration 1 RMS(Cart)= 0.01396176 RMS(Int)= 0.00010933 Iteration 2 RMS(Cart)= 0.00013327 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09427 -0.00010 -0.00045 0.00021 -0.00024 2.09403 R2 2.08990 -0.00010 -0.00110 0.00027 -0.00083 2.08906 R3 2.90870 0.00003 0.00090 -0.00019 0.00070 2.90940 R4 2.90509 0.00025 0.00092 0.00119 0.00209 2.90717 R5 2.09114 -0.00013 -0.00056 -0.00008 -0.00064 2.09050 R6 2.09345 -0.00014 -0.00058 -0.00025 -0.00083 2.09262 R7 2.91336 0.00001 0.00035 -0.00071 -0.00034 2.91302 R8 2.05139 0.00005 -0.00071 0.00032 -0.00039 2.05100 R9 2.52674 0.00020 0.00076 -0.00013 0.00064 2.52737 R10 2.83371 0.00006 0.00050 0.00026 0.00077 2.83448 R11 2.05027 -0.00017 -0.00100 -0.00024 -0.00123 2.04904 R12 2.83374 0.00030 0.00097 0.00055 0.00151 2.83524 R13 2.09818 -0.00004 -0.00019 -0.00022 -0.00042 2.09776 R14 2.09072 -0.00016 -0.00106 0.00012 -0.00094 2.08978 R15 2.10132 -0.00014 -0.00046 0.00002 -0.00043 2.10088 R16 2.09248 -0.00010 -0.00093 -0.00020 -0.00114 2.09134 A1 1.85038 0.00000 0.00091 -0.00071 0.00021 1.85058 A2 1.90158 0.00003 -0.00007 -0.00026 -0.00033 1.90125 A3 1.89445 -0.00001 -0.00131 0.00062 -0.00071 1.89373 A4 1.91232 -0.00001 0.00145 -0.00015 0.00128 1.91360 A5 1.90873 0.00001 0.00033 0.00054 0.00085 1.90958 A6 1.99105 -0.00002 -0.00120 -0.00009 -0.00122 1.98984 A7 1.91040 -0.00002 0.00099 -0.00002 0.00094 1.91134 A8 1.89312 -0.00008 0.00071 -0.00011 0.00056 1.89369 A9 2.01440 0.00008 -0.00367 0.00071 -0.00285 2.01155 A10 1.84643 0.00002 0.00113 -0.00048 0.00066 1.84709 A11 1.89632 -0.00004 0.00012 -0.00031 -0.00023 1.89610 A12 1.89583 0.00003 0.00112 0.00012 0.00121 1.89704 A13 2.14411 0.00006 0.00299 -0.00075 0.00219 2.14630 A14 2.02964 -0.00008 0.00293 -0.00131 0.00158 2.03121 A15 2.10925 0.00002 -0.00588 0.00206 -0.00374 2.10551 A16 2.14974 0.00001 0.00213 -0.00041 0.00168 2.15142 A17 2.09358 -0.00005 -0.00395 0.00073 -0.00315 2.09042 A18 2.03986 0.00004 0.00180 -0.00033 0.00144 2.04129 A19 1.93099 -0.00008 -0.00234 -0.00020 -0.00251 1.92848 A20 1.91796 -0.00003 -0.00099 0.00027 -0.00072 1.91724 A21 1.91673 0.00001 0.00033 0.00046 0.00077 1.91750 A22 1.90424 0.00008 0.00069 0.00037 0.00106 1.90530 A23 1.93993 0.00004 0.00193 -0.00054 0.00138 1.94131 A24 1.85237 -0.00002 0.00046 -0.00035 0.00012 1.85249 A25 1.98711 -0.00001 -0.00710 0.00235 -0.00464 1.98247 A26 1.90595 -0.00001 -0.00026 -0.00065 -0.00092 1.90502 A27 1.90596 0.00003 0.00237 -0.00032 0.00201 1.90796 A28 1.88416 0.00002 0.00148 -0.00061 0.00085 1.88501 A29 1.92864 -0.00002 0.00303 -0.00038 0.00262 1.93126 A30 1.84654 -0.00001 0.00098 -0.00063 0.00037 1.84691 D1 2.29882 0.00009 -0.02797 0.01495 -0.01304 2.28578 D2 0.29204 0.00012 -0.03023 0.01560 -0.01463 0.27741 D3 -1.83908 0.00008 -0.02970 0.01504 -0.01467 -1.85375 D4 0.28163 0.00008 -0.02982 0.01602 -0.01381 0.26782 D5 -1.72515 0.00011 -0.03208 0.01667 -0.01540 -1.74055 D6 2.42691 0.00007 -0.03155 0.01611 -0.01543 2.41148 D7 -1.86465 0.00008 -0.03051 0.01549 -0.01502 -1.87967 D8 2.41176 0.00011 -0.03276 0.01614 -0.01662 2.39514 D9 0.28064 0.00008 -0.03223 0.01558 -0.01665 0.26399 D10 1.28304 -0.00004 -0.00068 -0.00397 -0.00465 1.27839 D11 -2.89625 -0.00001 -0.00195 -0.00346 -0.00540 -2.90165 D12 -0.86482 -0.00004 -0.00177 -0.00346 -0.00523 -0.87005 D13 -2.98884 -0.00003 -0.00015 -0.00418 -0.00434 -2.99318 D14 -0.88495 -0.00001 -0.00141 -0.00368 -0.00509 -0.89004 D15 1.14648 -0.00004 -0.00124 -0.00367 -0.00492 1.14156 D16 -0.84062 -0.00005 0.00115 -0.00402 -0.00289 -0.84351 D17 1.26328 -0.00003 -0.00011 -0.00352 -0.00364 1.25964 D18 -2.98848 -0.00006 0.00006 -0.00352 -0.00347 -2.99195 D19 0.42891 0.00000 0.04734 -0.01800 0.02935 0.45826 D20 -1.67813 -0.00001 0.05034 -0.01832 0.03201 -1.64612 D21 2.59353 -0.00001 0.04801 -0.01704 0.03098 2.62451 D22 2.58165 0.00000 0.04612 -0.01776 0.02837 2.61002 D23 0.47461 -0.00001 0.04912 -0.01809 0.03103 0.50564 D24 -1.53692 -0.00001 0.04679 -0.01681 0.03000 -1.50692 D25 -1.70076 0.00002 0.04810 -0.01843 0.02967 -1.67109 D26 2.47538 0.00001 0.05111 -0.01876 0.03233 2.50771 D27 0.46386 0.00001 0.04878 -0.01748 0.03130 0.49515 D28 0.00203 -0.00002 0.00025 -0.00033 -0.00009 0.00194 D29 -3.13471 0.00002 0.00290 0.00286 0.00575 -3.12896 D30 -3.11771 -0.00001 -0.00209 0.00012 -0.00196 -3.11967 D31 0.02874 0.00003 0.00057 0.00332 0.00389 0.03262 D32 2.53662 -0.00003 -0.03494 0.00895 -0.02601 2.51061 D33 -1.62737 -0.00004 -0.03881 0.00922 -0.02958 -1.65695 D34 0.38430 -0.00005 -0.03516 0.00792 -0.02725 0.35704 D35 -0.62545 -0.00004 -0.03274 0.00852 -0.02425 -0.64970 D36 1.49374 -0.00005 -0.03661 0.00879 -0.02782 1.46592 D37 -2.77777 -0.00006 -0.03296 0.00749 -0.02549 -2.80326 D38 0.71558 -0.00001 0.01592 -0.00628 0.00965 0.72523 D39 -1.39647 0.00003 0.01816 -0.00672 0.01144 -1.38503 D40 2.84993 -0.00002 0.01604 -0.00621 0.00984 2.85978 D41 -2.42146 0.00003 0.01841 -0.00328 0.01513 -2.40632 D42 1.74968 0.00006 0.02065 -0.00372 0.01692 1.76660 D43 -0.28710 0.00002 0.01853 -0.00321 0.01532 -0.27178 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.059957 0.001800 NO RMS Displacement 0.013986 0.001200 NO Predicted change in Energy=-1.435239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682915 -1.268607 -0.113966 2 1 0 1.024601 -1.404975 -1.159227 3 1 0 1.045445 -2.151787 0.443404 4 6 0 -0.856213 -1.238423 -0.091443 5 1 0 -1.227903 -1.928029 0.689622 6 1 0 -1.229667 -1.641486 -1.052866 7 6 0 -0.608501 1.285368 -0.304982 8 1 0 -1.113349 2.142053 -0.739936 9 6 0 0.717622 1.227790 -0.141278 10 1 0 1.387732 2.030582 -0.427971 11 6 0 1.342244 0.000192 0.453609 12 1 0 1.220224 0.027209 1.556639 13 6 0 -1.483436 0.150751 0.138824 14 1 0 -1.692141 0.281501 1.222941 15 1 0 -2.467483 0.196294 -0.365498 16 1 0 2.431654 -0.026095 0.265389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108115 0.000000 3 H 1.105484 1.768216 0.000000 4 C 1.539588 2.169185 2.176372 0.000000 5 H 2.175274 2.960677 2.297564 1.106243 0.000000 6 H 2.162994 2.269136 2.770445 1.107367 1.765892 7 C 2.868279 3.261089 3.887113 2.544893 3.420353 8 H 3.905253 4.162697 4.949519 3.451707 4.315360 9 C 2.496787 2.839350 3.445411 2.926029 3.799297 10 H 3.388217 3.531240 4.285868 3.979313 4.874543 11 C 1.538411 2.162552 2.172374 2.581562 3.221707 12 H 2.181458 3.076581 2.453133 2.937616 3.250846 13 C 2.602221 3.224201 3.433612 1.541504 2.165641 14 H 3.135449 3.987432 3.744722 2.176362 2.319907 15 H 3.483419 3.922846 4.302147 2.174789 2.676301 16 H 2.178493 2.431180 2.543979 3.522376 4.146044 6 7 8 9 10 6 H 0.000000 7 C 3.084096 0.000000 8 H 3.798239 1.085341 0.000000 9 C 3.585481 1.337429 2.132305 0.000000 10 H 4.552511 2.134342 2.522926 1.084304 0.000000 11 C 3.402837 2.456123 3.470166 1.500346 2.213986 12 H 3.949180 2.897039 3.897741 2.139375 2.824933 13 C 2.167172 1.499944 2.207820 2.466400 3.478309 14 H 3.015138 2.125223 2.765780 2.926348 3.907737 15 H 2.319934 2.155355 2.399971 3.355466 4.269801 16 H 4.213378 3.359732 4.275347 2.162293 2.408411 11 12 13 14 15 11 C 0.000000 12 H 1.110088 0.000000 13 C 2.847144 3.055363 0.000000 14 H 3.143008 2.942428 1.111739 0.000000 15 H 3.901719 4.162016 1.106690 1.769620 0.000000 16 H 1.105862 1.771364 3.921126 4.244667 4.944594 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 0.506390 -1.321436 -0.244379 2 1 0 0.744777 -1.437050 -1.320355 3 1 0 0.762990 -2.286170 0.230533 4 6 0 -1.002396 -1.055128 -0.092801 5 1 0 -1.421415 -1.730828 0.676371 6 1 0 -1.504504 -1.328704 -1.041118 7 6 0 -0.371303 1.408587 -0.183950 8 1 0 -0.763313 2.360834 -0.526763 9 6 0 0.936994 1.135467 -0.134134 10 1 0 1.703923 1.842669 -0.429771 11 6 0 1.399385 -0.211835 0.337044 12 1 0 1.364017 -0.241939 1.446160 13 6 0 -1.381381 0.395263 0.266327 14 1 0 -1.486911 0.482104 1.369633 15 1 0 -2.379671 0.626951 -0.151403 16 1 0 2.453969 -0.393375 0.058066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6277538 4.5787771 2.5710833 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 146.4207826351 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000400 -0.000045 0.007343 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.185641906648E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 0.000060318 0.000053760 -0.000094681 2 1 -0.000004911 0.000120519 0.000045771 3 1 0.000007090 -0.000029962 -0.000054236 4 6 0.000073528 -0.000054186 0.000035262 5 1 0.000028150 0.000029766 0.000071481 6 1 0.000014648 -0.000119143 0.000011555 7 6 0.000010029 0.000019599 0.000046990 8 1 -0.000005575 0.000015982 0.000033636 9 6 -0.000026235 -0.000152181 -0.000110593 10 1 0.000002587 0.000023073 0.000016706 11 6 -0.000056767 -0.000063529 0.000027361 12 1 -0.000029238 -0.000009353 0.000004412 13 6 0.000018501 0.000104405 0.000009735 14 1 -0.000031733 0.000043555 -0.000008959 15 1 -0.000012817 0.000037674 -0.000052507 16 1 -0.000047575 -0.000019979 0.000018065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152181 RMS 0.000053730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156750 RMS 0.000037728 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 6 7 8 9 10 11 12 13 14 15 DE= 5.63D-06 DEPred=-1.44D-05 R=-3.92D-01 Trust test=-3.92D-01 RLast= 1.27D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00027 0.00323 0.01133 0.01580 0.02278 Eigenvalues --- 0.03231 0.03794 0.04321 0.04659 0.05456 Eigenvalues --- 0.05610 0.05986 0.06152 0.08168 0.09244 Eigenvalues --- 0.09693 0.10038 0.10262 0.10850 0.11638 Eigenvalues --- 0.12862 0.16018 0.16178 0.18485 0.20220 Eigenvalues --- 0.21469 0.28785 0.30627 0.31017 0.31928 Eigenvalues --- 0.32624 0.32689 0.32927 0.32985 0.33273 Eigenvalues --- 0.34820 0.35194 0.35630 0.40897 0.42348 Eigenvalues --- 0.55597 0.68768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.44418923D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.54186 0.11722 1.89858 0.00000 1.52607 Iteration 1 RMS(Cart)= 0.04874837 RMS(Int)= 0.00134452 Iteration 2 RMS(Cart)= 0.00165399 RMS(Int)= 0.00030970 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00030970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09403 -0.00006 0.00015 0.00032 0.00047 2.09450 R2 2.08906 0.00000 -0.00118 -0.00019 -0.00137 2.08769 R3 2.90940 -0.00004 -0.00125 -0.00076 -0.00222 2.90718 R4 2.90717 -0.00016 -0.00290 -0.00025 -0.00301 2.90416 R5 2.09050 0.00002 -0.00014 -0.00005 -0.00019 2.09031 R6 2.09262 0.00003 0.00029 -0.00003 0.00026 2.09288 R7 2.91302 0.00015 0.00185 -0.00002 0.00152 2.91454 R8 2.05100 0.00000 0.00143 0.00111 0.00255 2.05354 R9 2.52737 -0.00006 -0.00069 -0.00044 -0.00092 2.52645 R10 2.83448 -0.00007 -0.00156 -0.00031 -0.00191 2.83257 R11 2.04904 0.00001 0.00007 -0.00013 -0.00006 2.04898 R12 2.83524 -0.00004 -0.00036 0.00017 0.00007 2.83531 R13 2.09776 0.00001 0.00002 -0.00016 -0.00014 2.09762 R14 2.08978 -0.00005 -0.00019 -0.00012 -0.00031 2.08946 R15 2.10088 0.00000 -0.00056 -0.00021 -0.00076 2.10012 R16 2.09134 0.00004 0.00111 0.00056 0.00167 2.09301 A1 1.85058 0.00001 0.00148 0.00045 0.00178 1.85237 A2 1.90125 0.00004 0.00069 0.00045 0.00133 1.90258 A3 1.89373 -0.00002 -0.00041 0.00066 0.00057 1.89431 A4 1.91360 -0.00001 -0.00033 -0.00035 -0.00030 1.91330 A5 1.90958 0.00000 0.00003 0.00086 0.00114 1.91071 A6 1.98984 -0.00001 -0.00126 -0.00189 -0.00410 1.98574 A7 1.91134 -0.00001 -0.00129 -0.00079 -0.00165 1.90969 A8 1.89369 -0.00003 -0.00288 -0.00111 -0.00351 1.89018 A9 2.01155 -0.00001 0.00383 0.00309 0.00539 2.01694 A10 1.84709 0.00000 0.00036 -0.00040 -0.00027 1.84682 A11 1.89610 0.00002 0.00054 -0.00041 0.00063 1.89673 A12 1.89704 0.00004 -0.00082 -0.00065 -0.00104 1.89599 A13 2.14630 0.00002 -0.00233 -0.00274 -0.00480 2.14150 A14 2.03121 0.00002 -0.00411 -0.00418 -0.00802 2.02319 A15 2.10551 -0.00004 0.00624 0.00683 0.01243 2.11795 A16 2.15142 -0.00003 -0.00090 -0.00106 -0.00179 2.14963 A17 2.09042 0.00004 0.00182 0.00181 0.00331 2.09373 A18 2.04129 -0.00002 -0.00087 -0.00077 -0.00148 2.03982 A19 1.92848 0.00002 0.00046 -0.00165 -0.00138 1.92710 A20 1.91724 0.00000 -0.00020 0.00050 0.00031 1.91755 A21 1.91750 -0.00003 -0.00132 0.00055 -0.00067 1.91683 A22 1.90530 0.00001 -0.00127 0.00022 -0.00108 1.90422 A23 1.94131 0.00000 0.00109 0.00011 0.00136 1.94266 A24 1.85249 0.00001 0.00124 0.00037 0.00158 1.85407 A25 1.98247 -0.00002 0.00643 0.00793 0.01304 1.99552 A26 1.90502 0.00003 0.00242 -0.00017 0.00248 1.90750 A27 1.90796 0.00004 -0.00337 -0.00266 -0.00552 1.90244 A28 1.88501 -0.00002 -0.00107 -0.00153 -0.00224 1.88278 A29 1.93126 -0.00002 -0.00459 -0.00323 -0.00742 1.92383 A30 1.84691 -0.00001 -0.00012 -0.00088 -0.00118 1.84573 D1 2.28578 0.00005 0.03493 0.05330 0.08845 2.37423 D2 0.27741 0.00008 0.03676 0.05481 0.09156 0.36896 D3 -1.85375 0.00006 0.03740 0.05438 0.09190 -1.76185 D4 0.26782 0.00002 0.03295 0.05271 0.08573 0.35355 D5 -1.74055 0.00005 0.03479 0.05422 0.08884 -1.65171 D6 2.41148 0.00003 0.03542 0.05378 0.08918 2.50066 D7 -1.87967 0.00004 0.03407 0.05321 0.08740 -1.79227 D8 2.39514 0.00006 0.03590 0.05472 0.09051 2.48565 D9 0.26399 0.00004 0.03653 0.05429 0.09085 0.35484 D10 1.27839 -0.00002 -0.01022 -0.01997 -0.03012 1.24827 D11 -2.90165 0.00000 -0.01162 -0.02044 -0.03215 -2.93380 D12 -0.87005 -0.00001 -0.01101 -0.01938 -0.03044 -0.90049 D13 -2.99318 -0.00002 -0.00867 -0.01862 -0.02708 -3.02026 D14 -0.89004 0.00000 -0.01007 -0.01909 -0.02910 -0.91915 D15 1.14156 -0.00001 -0.00946 -0.01802 -0.02740 1.11416 D16 -0.84351 -0.00004 -0.00997 -0.01978 -0.02951 -0.87302 D17 1.25964 -0.00002 -0.01137 -0.02024 -0.03154 1.22809 D18 -2.99195 -0.00003 -0.01076 -0.01918 -0.02984 -3.02178 D19 0.45826 -0.00002 -0.04896 -0.06171 -0.11068 0.34757 D20 -1.64612 0.00000 -0.05360 -0.06488 -0.11836 -1.76448 D21 2.62451 -0.00003 -0.05293 -0.06228 -0.11528 2.50922 D22 2.61002 -0.00003 -0.04751 -0.06087 -0.10850 2.50152 D23 0.50564 -0.00001 -0.05214 -0.06404 -0.11617 0.38947 D24 -1.50692 -0.00004 -0.05148 -0.06144 -0.11309 -1.62001 D25 -1.67109 0.00000 -0.04724 -0.06191 -0.10903 -1.78013 D26 2.50771 0.00002 -0.05187 -0.06508 -0.11671 2.39100 D27 0.49515 -0.00001 -0.05120 -0.06247 -0.11363 0.38152 D28 0.00194 0.00002 -0.01332 -0.00713 -0.02042 -0.01848 D29 -3.12896 -0.00001 -0.02045 -0.00518 -0.02554 3.12869 D30 -3.11967 0.00003 -0.00207 -0.00102 -0.00317 -3.12284 D31 0.03262 0.00000 -0.00920 0.00093 -0.00829 0.02433 D32 2.51061 0.00003 0.04736 0.04033 0.08780 2.59842 D33 -1.65695 0.00004 0.05383 0.04414 0.09786 -1.55909 D34 0.35704 0.00001 0.05061 0.04047 0.09123 0.44828 D35 -0.64970 0.00002 0.03684 0.03461 0.07168 -0.57801 D36 1.46592 0.00003 0.04331 0.03843 0.08174 1.54766 D37 -2.80326 0.00000 0.04009 0.03476 0.07511 -2.72816 D38 0.72523 0.00005 -0.00416 -0.00971 -0.01399 0.71124 D39 -1.38503 0.00003 -0.00338 -0.00943 -0.01281 -1.39784 D40 2.85978 0.00002 -0.00477 -0.01008 -0.01488 2.84490 D41 -2.40632 0.00002 -0.01084 -0.00788 -0.01880 -2.42512 D42 1.76660 0.00001 -0.01007 -0.00760 -0.01762 1.74898 D43 -0.27178 -0.00001 -0.01145 -0.00825 -0.01968 -0.29146 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.189286 0.001800 NO RMS Displacement 0.048632 0.001200 NO Predicted change in Energy=-3.460335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683319 -1.265495 -0.132014 2 1 0 0.990932 -1.370746 -1.191618 3 1 0 1.067770 -2.160276 0.389573 4 6 0 -0.853061 -1.243425 -0.056066 5 1 0 -1.189295 -1.887313 0.778144 6 1 0 -1.253495 -1.709544 -0.977454 7 6 0 -0.601721 1.288612 -0.293471 8 1 0 -1.103498 2.165739 -0.693169 9 6 0 0.723214 1.228479 -0.125127 10 1 0 1.392123 2.039924 -0.389260 11 6 0 1.350406 -0.008266 0.447793 12 1 0 1.235984 0.004418 1.551821 13 6 0 -1.491277 0.150998 0.108174 14 1 0 -1.777570 0.300822 1.171496 15 1 0 -2.438026 0.184137 -0.465664 16 1 0 2.437939 -0.035726 0.250103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108361 0.000000 3 H 1.104757 1.769019 0.000000 4 C 1.538415 2.169331 2.174580 0.000000 5 H 2.172954 2.983319 2.306477 1.106143 0.000000 6 H 2.159444 2.279935 2.731335 1.107506 1.765742 7 C 2.863714 3.227290 3.892117 2.555532 3.402955 8 H 3.909090 4.140268 4.959954 3.477215 4.312697 9 C 2.494303 2.822242 3.444894 2.932529 3.765866 10 H 3.390335 3.526670 4.284094 3.991522 4.842493 11 C 1.536817 2.161769 2.171272 2.575803 3.176481 12 H 2.180233 3.078569 2.462726 2.916594 3.171624 13 C 2.606341 3.188499 3.459753 1.542307 2.166740 14 H 3.195069 4.005378 3.842443 2.178606 2.299724 15 H 3.457680 3.834374 4.303290 2.172054 2.719797 16 H 2.176473 2.440220 2.531903 3.518943 4.106584 6 7 8 9 10 6 H 0.000000 7 C 3.143498 0.000000 8 H 3.888590 1.086688 0.000000 9 C 3.642227 1.336940 2.130260 0.000000 10 H 4.626421 2.132853 2.517205 1.084273 0.000000 11 C 3.421400 2.458081 3.471273 1.500381 2.213024 12 H 3.941117 2.903690 3.896725 2.138553 2.816994 13 C 2.167197 1.498931 2.202659 2.473735 3.482740 14 H 2.989015 2.122375 2.721996 2.965754 3.937942 15 H 2.291521 2.149774 2.399889 3.346648 4.256738 16 H 4.235003 3.359892 4.275276 2.163167 2.410567 11 12 13 14 15 11 C 0.000000 12 H 1.110014 0.000000 13 C 2.866334 3.089264 0.000000 14 H 3.225448 3.051886 1.111334 0.000000 15 H 3.901748 4.195342 1.107575 1.769212 0.000000 16 H 1.105696 1.772224 3.936210 4.328134 4.933122 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 0.525385 -1.308505 -0.259964 2 1 0 0.736167 -1.386002 -1.345335 3 1 0 0.814330 -2.280257 0.179009 4 6 0 -0.982106 -1.077887 -0.057469 5 1 0 -1.345397 -1.721897 0.765223 6 1 0 -1.511857 -1.422480 -0.966968 7 6 0 -0.387296 1.404599 -0.176672 8 1 0 -0.785636 2.367260 -0.485706 9 6 0 0.923953 1.149813 -0.120825 10 1 0 1.681436 1.875810 -0.394312 11 6 0 1.407037 -0.196969 0.330785 12 1 0 1.376854 -0.240726 1.439525 13 6 0 -1.399365 0.378018 0.233988 14 1 0 -1.582424 0.496348 1.323737 15 1 0 -2.370988 0.580031 -0.257805 16 1 0 2.461869 -0.362496 0.043571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6283262 4.5737610 2.5583965 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 146.3638617329 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000532 0.000408 -0.007589 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.191943552133E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.000114557 0.000321280 -0.000543268 2 1 -0.000020246 0.000086245 0.000064993 3 1 0.000114539 -0.000474121 -0.000011589 4 6 -0.000129263 0.000003979 0.000029820 5 1 -0.000011931 0.000121239 0.000234368 6 1 -0.000153060 -0.000267209 0.000097932 7 6 -0.000147002 0.000955505 0.000541065 8 1 0.000227479 -0.000394501 -0.000613159 9 6 0.000161418 -0.000461787 0.000303807 10 1 0.000084213 0.000153937 0.000083170 11 6 0.000010899 0.000168763 -0.000069872 12 1 0.000094274 0.000046668 0.000085854 13 6 -0.000147098 -0.000412785 -0.000536029 14 1 0.000072859 -0.000184856 0.000168302 15 1 -0.000117743 0.000155978 0.000101621 16 1 0.000075219 0.000181664 0.000062985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955505 RMS 0.000278524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459696 RMS 0.000137668 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 8 9 10 11 12 13 14 15 16 DE= -6.30D-05 DEPred=-3.46D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 6.0000D-01 1.4770D+00 Trust test= 1.82D+00 RLast= 4.92D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00546 0.01216 0.01604 0.03218 Eigenvalues --- 0.03762 0.04224 0.04409 0.05462 0.05600 Eigenvalues --- 0.05989 0.06263 0.07522 0.08171 0.09295 Eigenvalues --- 0.09890 0.10084 0.10891 0.11628 0.12513 Eigenvalues --- 0.14283 0.16029 0.16744 0.18551 0.21250 Eigenvalues --- 0.22084 0.30367 0.30788 0.31381 0.32536 Eigenvalues --- 0.32669 0.32687 0.32945 0.33031 0.34886 Eigenvalues --- 0.35334 0.35704 0.38111 0.42799 0.54258 Eigenvalues --- 0.66212 4.50380 Eigenvalue 1 is 7.07D-06 Eigenvector: D20 D23 D26 D21 D24 1 -0.23956 -0.23591 -0.23537 -0.23466 -0.23101 D27 D19 D22 D25 D33 1 -0.23048 -0.22536 -0.22171 -0.22118 0.19704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.00749507D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.37498 -3.29541 0.95101 -2.06923 6.78862 Iteration 1 RMS(Cart)= 0.08836674 RMS(Int)= 0.00587153 Iteration 2 RMS(Cart)= 0.00669920 RMS(Int)= 0.00073012 Iteration 3 RMS(Cart)= 0.00003175 RMS(Int)= 0.00072940 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09450 -0.00008 -0.00038 -0.00033 -0.00071 2.09379 R2 2.08769 0.00042 0.00046 0.00072 0.00118 2.08887 R3 2.90718 0.00026 0.00377 0.00010 0.00339 2.91058 R4 2.90416 0.00039 0.00404 -0.00033 0.00407 2.90824 R5 2.09031 0.00011 -0.00008 0.00004 -0.00003 2.09027 R6 2.09288 0.00009 -0.00041 0.00013 -0.00028 2.09260 R7 2.91454 -0.00003 -0.00105 -0.00080 -0.00259 2.91195 R8 2.05354 -0.00020 -0.00398 0.00021 -0.00378 2.04976 R9 2.52645 0.00018 0.00073 0.00070 0.00189 2.52834 R10 2.83257 0.00046 0.00200 0.00023 0.00215 2.83471 R11 2.04898 0.00015 -0.00029 0.00017 -0.00013 2.04885 R12 2.83531 -0.00029 0.00004 -0.00003 0.00057 2.83587 R13 2.09762 0.00008 0.00024 0.00023 0.00048 2.09810 R14 2.08946 0.00006 0.00046 -0.00031 0.00015 2.08961 R15 2.10012 0.00012 0.00078 -0.00021 0.00056 2.10068 R16 2.09301 0.00005 -0.00272 0.00035 -0.00237 2.09065 A1 1.85237 -0.00003 -0.00138 -0.00024 -0.00196 1.85040 A2 1.90258 0.00000 -0.00312 0.00031 -0.00236 1.90022 A3 1.89431 0.00004 -0.00330 0.00085 -0.00165 1.89266 A4 1.91330 -0.00005 0.00064 0.00020 0.00175 1.91505 A5 1.91071 0.00002 -0.00189 -0.00068 -0.00200 1.90871 A6 1.98574 0.00003 0.00834 -0.00042 0.00564 1.99138 A7 1.90969 0.00008 0.00245 0.00039 0.00390 1.91359 A8 1.89018 0.00003 0.00395 0.00028 0.00531 1.89549 A9 2.01694 -0.00007 -0.00771 0.00030 -0.01102 2.00592 A10 1.84682 -0.00004 0.00210 -0.00063 0.00092 1.84774 A11 1.89673 -0.00002 -0.00110 0.00015 0.00028 1.89701 A12 1.89599 0.00001 0.00114 -0.00058 0.00152 1.89751 A13 2.14150 -0.00002 0.00849 0.00002 0.00916 2.15066 A14 2.02319 0.00016 0.01366 -0.00028 0.01403 2.03722 A15 2.11795 -0.00014 -0.02158 0.00029 -0.02274 2.09521 A16 2.14963 -0.00008 0.00360 0.00012 0.00411 2.15374 A17 2.09373 0.00018 -0.00628 -0.00028 -0.00737 2.08637 A18 2.03982 -0.00010 0.00268 0.00017 0.00324 2.04306 A19 1.92710 -0.00005 0.00466 -0.00064 0.00351 1.93061 A20 1.91755 0.00002 -0.00103 -0.00043 -0.00142 1.91613 A21 1.91683 0.00019 -0.00095 0.00084 0.00014 1.91697 A22 1.90422 0.00003 -0.00026 0.00011 -0.00021 1.90401 A23 1.94266 -0.00013 -0.00119 0.00028 -0.00053 1.94213 A24 1.85407 -0.00007 -0.00151 -0.00017 -0.00175 1.85232 A25 1.99552 0.00005 -0.02357 0.00014 -0.02642 1.96910 A26 1.90750 -0.00011 -0.00193 0.00078 -0.00070 1.90680 A27 1.90244 0.00004 0.00761 -0.00087 0.00798 1.91042 A28 1.88278 -0.00001 0.00447 0.00034 0.00564 1.88842 A29 1.92383 0.00002 0.01191 -0.00013 0.01270 1.93653 A30 1.84573 0.00000 0.00326 -0.00026 0.00259 1.84832 D1 2.37423 0.00009 -0.17392 0.00156 -0.17186 2.20236 D2 0.36896 0.00007 -0.17985 0.00195 -0.17796 0.19101 D3 -1.76185 0.00007 -0.17907 0.00229 -0.17642 -1.93826 D4 0.35355 0.00016 -0.17088 0.00156 -0.16916 0.18439 D5 -1.65171 0.00014 -0.17681 0.00195 -0.17525 -1.82696 D6 2.50066 0.00015 -0.17602 0.00229 -0.17371 2.32695 D7 -1.79227 0.00016 -0.17484 0.00259 -0.17191 -1.96419 D8 2.48565 0.00014 -0.18077 0.00298 -0.17800 2.30764 D9 0.35484 0.00015 -0.17998 0.00332 -0.17646 0.17837 D10 1.24827 -0.00002 0.06125 -0.00165 0.05977 1.30804 D11 -2.93380 0.00000 0.06324 -0.00219 0.06083 -2.87297 D12 -0.90049 0.00004 0.06026 -0.00215 0.05798 -0.84252 D13 -3.02026 -0.00003 0.05679 -0.00184 0.05546 -2.96480 D14 -0.91915 -0.00001 0.05877 -0.00238 0.05652 -0.86263 D15 1.11416 0.00003 0.05579 -0.00234 0.05367 1.16783 D16 -0.87302 -0.00007 0.06210 -0.00238 0.06024 -0.81278 D17 1.22809 -0.00004 0.06409 -0.00293 0.06130 1.28940 D18 -3.02178 0.00000 0.06111 -0.00288 0.05845 -2.96334 D19 0.34757 -0.00015 0.21031 -0.00319 0.20695 0.55453 D20 -1.76448 -0.00008 0.22188 -0.00429 0.21783 -1.54665 D21 2.50922 -0.00005 0.21486 -0.00394 0.21072 2.71994 D22 2.50152 -0.00010 0.20712 -0.00234 0.20444 2.70596 D23 0.38947 -0.00004 0.21869 -0.00344 0.21531 0.60478 D24 -1.62001 0.00000 0.21167 -0.00308 0.20820 -1.41181 D25 -1.78013 -0.00015 0.20962 -0.00332 0.20648 -1.57365 D26 2.39100 -0.00009 0.22119 -0.00442 0.21735 2.60836 D27 0.38152 -0.00005 0.21417 -0.00406 0.21024 0.59177 D28 -0.01848 0.00021 0.02214 -0.00067 0.02161 0.00313 D29 3.12869 0.00026 0.02456 -0.00062 0.02424 -3.13026 D30 -3.12284 0.00000 0.00185 -0.00160 0.00007 -3.12276 D31 0.02433 0.00005 0.00427 -0.00156 0.00270 0.02703 D32 2.59842 -0.00020 -0.14485 0.00154 -0.14293 2.45549 D33 -1.55909 -0.00032 -0.15953 0.00286 -0.15692 -1.71602 D34 0.44828 -0.00032 -0.14680 0.00268 -0.14376 0.30451 D35 -0.57801 -0.00001 -0.12590 0.00242 -0.12279 -0.70080 D36 1.54766 -0.00012 -0.14058 0.00375 -0.13678 1.41088 D37 -2.72816 -0.00012 -0.12785 0.00356 -0.12362 -2.85178 D38 0.71124 -0.00009 0.03100 0.00143 0.03210 0.74334 D39 -1.39784 -0.00011 0.02952 0.00229 0.03179 -1.36606 D40 2.84490 0.00004 0.03222 0.00226 0.03436 2.87926 D41 -2.42512 -0.00004 0.03326 0.00148 0.03456 -2.39056 D42 1.74898 -0.00006 0.03178 0.00233 0.03424 1.78323 D43 -0.29146 0.00009 0.03449 0.00230 0.03682 -0.25464 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.344161 0.001800 NO RMS Displacement 0.090949 0.001200 NO Predicted change in Energy=-2.881569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682280 -1.273215 -0.095210 2 1 0 1.054509 -1.441479 -1.125142 3 1 0 1.022035 -2.142056 0.497707 4 6 0 -0.857150 -1.232313 -0.122246 5 1 0 -1.261263 -1.960129 0.606102 6 1 0 -1.202257 -1.575828 -1.116801 7 6 0 -0.615787 1.282353 -0.311865 8 1 0 -1.127330 2.128040 -0.758727 9 6 0 0.712417 1.225096 -0.161266 10 1 0 1.382919 2.018990 -0.470559 11 6 0 1.335293 0.006970 0.455367 12 1 0 1.205674 0.051051 1.557159 13 6 0 -1.475360 0.149509 0.165626 14 1 0 -1.623157 0.263826 1.261443 15 1 0 -2.485016 0.202366 -0.283542 16 1 0 2.425937 -0.020844 0.275214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107984 0.000000 3 H 1.105381 1.767909 0.000000 4 C 1.540210 2.168868 2.177914 0.000000 5 H 2.177395 2.937516 2.293098 1.106126 0.000000 6 H 2.164880 2.260777 2.806194 1.107358 1.766228 7 C 2.874516 3.297054 3.881294 2.533328 3.431179 8 H 3.909410 4.199542 4.942886 3.430755 4.312055 9 C 2.499366 2.855994 3.444970 2.916148 3.824908 10 H 3.386798 3.537115 4.287433 3.963610 4.897376 11 C 1.538972 2.162141 2.172150 2.583846 3.261028 12 H 2.181271 3.073310 2.442515 2.953416 3.321917 13 C 2.597613 3.255390 3.405662 1.540937 2.165740 14 H 3.085132 3.971617 3.656309 2.177106 2.346575 15 H 3.499224 3.992336 4.290229 2.175837 2.639208 16 H 2.178529 2.420748 2.553426 3.521973 4.179206 6 7 8 9 10 6 H 0.000000 7 C 3.026725 0.000000 8 H 3.721891 1.084689 0.000000 9 C 3.524798 1.337940 2.134699 0.000000 10 H 4.474761 2.136035 2.529088 1.084206 0.000000 11 C 3.378775 2.453968 3.469507 1.500680 2.215363 12 H 3.949041 2.885667 3.888460 2.138848 2.831226 13 C 2.167024 1.500066 2.211366 2.459698 3.474112 14 H 3.036038 2.127790 2.793246 2.898801 3.888049 15 H 2.345584 2.158979 2.403608 3.359242 4.277385 16 H 4.185628 3.360814 4.279305 2.163107 2.409354 11 12 13 14 15 11 C 0.000000 12 H 1.110266 0.000000 13 C 2.829141 3.022251 0.000000 14 H 3.077037 2.852193 1.111632 0.000000 15 H 3.896014 4.127017 1.106323 1.770185 0.000000 16 H 1.105773 1.771325 3.906553 4.177182 4.947676 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 0.549258 -1.310602 -0.227295 2 1 0 0.819005 -1.452897 -1.292479 3 1 0 0.817612 -2.253220 0.283904 4 6 0 -0.969819 -1.077906 -0.124797 5 1 0 -1.408840 -1.798176 0.590735 6 1 0 -1.429350 -1.307408 -1.105817 7 6 0 -0.421735 1.394647 -0.186757 8 1 0 -0.852070 2.325617 -0.539824 9 6 0 0.895561 1.163445 -0.149851 10 1 0 1.637719 1.887583 -0.466597 11 6 0 1.400718 -0.161585 0.341221 12 1 0 1.360261 -0.177134 1.450641 13 6 0 -1.381945 0.346856 0.293168 14 1 0 -1.431787 0.403495 1.402236 15 1 0 -2.407032 0.554694 -0.067319 16 1 0 2.462251 -0.311686 0.070385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6261783 4.5898128 2.5842436 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 146.4960707155 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000906 -0.000521 -0.008423 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.180220479854E-02 A.U. after 13 cycles NFock= 12 Conv=0.14D-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 0.000046264 -0.000084978 -0.000052882 2 1 -0.000005932 -0.000016811 0.000032707 3 1 -0.000015892 0.000022035 0.000011733 4 6 0.000000464 -0.000233258 0.000138674 5 1 0.000087157 -0.000025514 0.000003371 6 1 0.000006912 -0.000010734 0.000011442 7 6 0.000408202 0.000164739 0.000191952 8 1 0.000015230 0.000001722 0.000059381 9 6 -0.000227695 0.000103637 -0.000088473 10 1 -0.000069334 -0.000076074 -0.000000082 11 6 0.000119328 0.000044449 -0.000090056 12 1 0.000020076 -0.000021417 -0.000016943 13 6 -0.000282399 0.000062262 -0.000086469 14 1 -0.000094592 0.000006790 -0.000042103 15 1 0.000045664 0.000052450 -0.000072603 16 1 -0.000053451 0.000010704 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408202 RMS 0.000107279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282437 RMS 0.000060426 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= 1.17D-04 DEPred=-2.88D-03 R=-4.07D-02 Trust test=-4.07D-02 RLast= 9.11D-01 DXMaxT set to 3.00D-01 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.07255 -0.01756 0.00001 0.00212 0.01640 Eigenvalues --- 0.02957 0.03458 0.04265 0.04314 0.05441 Eigenvalues --- 0.05607 0.05990 0.06557 0.07640 0.08932 Eigenvalues --- 0.09135 0.09491 0.09924 0.10784 0.11440 Eigenvalues --- 0.12455 0.15985 0.16126 0.17577 0.19641 Eigenvalues --- 0.21039 0.23127 0.27574 0.30781 0.31668 Eigenvalues --- 0.32472 0.32621 0.32869 0.33009 0.33077 Eigenvalues --- 0.34177 0.35316 0.36127 0.39153 0.39992 Eigenvalues --- 0.54094 0.67566 Eigenvalue 3 is 1.40D-05 Eigenvector: D20 D26 D21 D23 D27 1 0.23900 0.23427 0.23150 0.23143 0.22677 D24 D19 D25 D22 D9 1 0.22393 0.21660 0.21188 0.20904 -0.19134 Use linear search instead of GDIIS. RFO step: Lambda=-7.25534959D-02 EMin=-7.25525229D-02 I= 1 Eig= -7.26D-02 Dot1= 1.59D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.76D-02 Dot1= -2.18D-05 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.81D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.83D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07122293 RMS(Int)= 0.00318007 Iteration 2 RMS(Cart)= 0.00361212 RMS(Int)= 0.00094600 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00094597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09379 -0.00003 0.00000 -0.03501 -0.03501 2.05877 R2 2.08887 -0.00002 0.00000 0.06117 0.06117 2.15004 R3 2.91058 0.00005 0.00000 0.06005 0.06062 2.97120 R4 2.90824 0.00006 0.00000 0.05536 0.05603 2.96426 R5 2.09027 -0.00001 0.00000 -0.02081 -0.02081 2.06946 R6 2.09260 -0.00001 0.00000 -0.02027 -0.02027 2.07234 R7 2.91195 0.00028 0.00000 -0.02008 -0.02012 2.89183 R8 2.04976 -0.00003 0.00000 0.00156 0.00156 2.05133 R9 2.52834 -0.00025 0.00000 -0.02686 -0.02747 2.50087 R10 2.83471 0.00017 0.00000 0.08515 0.08503 2.91974 R11 2.04885 -0.00010 0.00000 -0.04428 -0.04428 2.00457 R12 2.83587 0.00005 0.00000 0.07812 0.07755 2.91342 R13 2.09810 -0.00002 0.00000 0.00317 0.00317 2.10126 R14 2.08961 -0.00005 0.00000 -0.06008 -0.06008 2.02953 R15 2.10068 -0.00003 0.00000 -0.04429 -0.04429 2.05639 R16 2.09065 -0.00001 0.00000 -0.00266 -0.00266 2.08799 A1 1.85040 0.00000 0.00000 -0.00334 -0.00252 1.84789 A2 1.90022 -0.00003 0.00000 -0.04983 -0.04998 1.85024 A3 1.89266 0.00000 0.00000 0.04263 0.04423 1.93689 A4 1.91505 0.00002 0.00000 0.04278 0.04394 1.95899 A5 1.90871 0.00000 0.00000 -0.06555 -0.06587 1.84284 A6 1.99138 0.00001 0.00000 0.03099 0.02959 2.02097 A7 1.91359 0.00001 0.00000 0.01218 0.01053 1.92413 A8 1.89549 -0.00006 0.00000 -0.00929 -0.00791 1.88758 A9 2.00592 -0.00004 0.00000 0.02416 0.02155 2.02747 A10 1.84774 0.00000 0.00000 -0.00395 -0.00358 1.84416 A11 1.89701 0.00005 0.00000 0.03395 0.03444 1.93145 A12 1.89751 0.00003 0.00000 -0.06010 -0.05998 1.83753 A13 2.15066 -0.00004 0.00000 -0.04011 -0.04069 2.10997 A14 2.03722 -0.00003 0.00000 -0.03248 -0.03303 2.00419 A15 2.09521 0.00007 0.00000 0.07389 0.07091 2.16612 A16 2.15374 -0.00003 0.00000 -0.01573 -0.01498 2.13876 A17 2.08637 0.00004 0.00000 -0.00926 -0.01139 2.07498 A18 2.04306 -0.00001 0.00000 0.02475 0.02551 2.06857 A19 1.93061 0.00006 0.00000 0.00947 0.00795 1.93856 A20 1.91613 -0.00003 0.00000 -0.07045 -0.07040 1.84573 A21 1.91697 -0.00001 0.00000 0.05822 0.05828 1.97525 A22 1.90401 -0.00003 0.00000 0.00786 0.00730 1.91131 A23 1.94213 0.00000 0.00000 0.01413 0.01262 1.95475 A24 1.85232 0.00001 0.00000 -0.02252 -0.02140 1.83092 A25 1.96910 -0.00002 0.00000 0.00485 0.00228 1.97138 A26 1.90680 -0.00001 0.00000 -0.01831 -0.01839 1.88841 A27 1.91042 0.00007 0.00000 -0.00559 -0.00416 1.90626 A28 1.88842 -0.00002 0.00000 0.02376 0.02548 1.91390 A29 1.93653 0.00000 0.00000 0.00300 0.00292 1.93945 A30 1.84832 -0.00001 0.00000 -0.00867 -0.00921 1.83911 D1 2.20236 -0.00003 0.00000 -0.14918 -0.14864 2.05372 D2 0.19101 -0.00001 0.00000 -0.14591 -0.14563 0.04538 D3 -1.93826 0.00002 0.00000 -0.07738 -0.07658 -2.01484 D4 0.18439 -0.00003 0.00000 -0.14078 -0.14024 0.04415 D5 -1.82696 -0.00001 0.00000 -0.13751 -0.13723 -1.96419 D6 2.32695 0.00002 0.00000 -0.06898 -0.06818 2.25878 D7 -1.96419 -0.00005 0.00000 -0.11000 -0.10936 -2.07355 D8 2.30764 -0.00003 0.00000 -0.10674 -0.10635 2.20129 D9 0.17837 0.00000 0.00000 -0.03821 -0.03730 0.14107 D10 1.30804 0.00003 0.00000 0.08299 0.08417 1.39221 D11 -2.87297 0.00001 0.00000 0.05318 0.05407 -2.81890 D12 -0.84252 0.00000 0.00000 0.01877 0.01845 -0.82407 D13 -2.96480 0.00003 0.00000 0.06728 0.06828 -2.89652 D14 -0.86263 0.00002 0.00000 0.03747 0.03819 -0.82444 D15 1.16783 0.00000 0.00000 0.00306 0.00256 1.17039 D16 -0.81278 0.00006 0.00000 0.09515 0.09510 -0.71768 D17 1.28940 0.00005 0.00000 0.06534 0.06501 1.35440 D18 -2.96334 0.00003 0.00000 0.03093 0.02938 -2.93396 D19 0.55453 -0.00013 0.00000 -0.08518 -0.08392 0.47060 D20 -1.54665 -0.00008 0.00000 -0.10573 -0.10483 -1.65148 D21 2.71994 -0.00009 0.00000 -0.08202 -0.08164 2.63830 D22 2.70596 -0.00010 0.00000 -0.02565 -0.02438 2.68158 D23 0.60478 -0.00004 0.00000 -0.04620 -0.04528 0.55950 D24 -1.41181 -0.00006 0.00000 -0.02249 -0.02210 -1.43391 D25 -1.57365 -0.00005 0.00000 -0.04414 -0.04329 -1.61693 D26 2.60836 0.00000 0.00000 -0.06469 -0.06419 2.54417 D27 0.59177 -0.00002 0.00000 -0.04098 -0.04100 0.55077 D28 0.00313 0.00000 0.00000 -0.02063 -0.02050 -0.01736 D29 -3.13026 0.00001 0.00000 0.01696 0.01718 -3.11308 D30 -3.12276 -0.00004 0.00000 -0.12218 -0.12245 3.03797 D31 0.02703 -0.00003 0.00000 -0.08459 -0.08477 -0.05774 D32 2.45549 0.00008 0.00000 0.04567 0.04593 2.50142 D33 -1.71602 0.00003 0.00000 0.04208 0.04188 -1.67413 D34 0.30451 0.00000 0.00000 0.04717 0.04751 0.35203 D35 -0.70080 0.00012 0.00000 0.14064 0.14218 -0.55862 D36 1.41088 0.00007 0.00000 0.13705 0.13813 1.54901 D37 -2.85178 0.00004 0.00000 0.14214 0.14376 -2.70802 D38 0.74334 -0.00003 0.00000 -0.04283 -0.04435 0.69899 D39 -1.36606 -0.00001 0.00000 0.03346 0.03287 -1.33318 D40 2.87926 0.00000 0.00000 0.04793 0.04720 2.92646 D41 -2.39056 -0.00001 0.00000 -0.00742 -0.00803 -2.39859 D42 1.78323 0.00001 0.00000 0.06887 0.06920 1.85242 D43 -0.25464 0.00002 0.00000 0.08334 0.08352 -0.17112 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.257673 0.001800 NO RMS Displacement 0.070868 0.001200 NO Predicted change in Energy=-1.123897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688610 -1.289467 -0.071863 2 1 0 1.001424 -1.552475 -1.081758 3 1 0 1.075828 -2.121578 0.600545 4 6 0 -0.882336 -1.233658 -0.105155 5 1 0 -1.302667 -1.987793 0.568546 6 1 0 -1.213029 -1.518229 -1.111270 7 6 0 -0.591317 1.310065 -0.238540 8 1 0 -1.101620 2.167558 -0.665905 9 6 0 0.729477 1.272997 -0.164166 10 1 0 1.343645 2.058445 -0.526257 11 6 0 1.407762 0.016207 0.416609 12 1 0 1.308793 0.019048 1.524133 13 6 0 -1.514591 0.135399 0.155079 14 1 0 -1.759512 0.200997 1.213321 15 1 0 -2.482781 0.195406 -0.373925 16 1 0 2.466057 0.009413 0.233865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089455 0.000000 3 H 1.137753 1.777515 0.000000 4 C 1.572290 2.145681 2.262924 0.000000 5 H 2.205214 2.867375 2.382470 1.095112 0.000000 6 H 2.179204 2.214914 2.921166 1.096633 1.746513 7 C 2.902337 3.382599 3.906355 2.563789 3.468901 8 H 3.938125 4.293526 4.974120 3.454099 4.339497 9 C 2.564452 2.983157 3.496839 2.980729 3.911423 10 H 3.441520 3.669392 4.337512 3.996281 4.957177 11 C 1.568620 2.207029 2.171207 2.660630 3.374245 12 H 2.155004 3.058566 2.342983 3.004147 3.429327 13 C 2.633598 3.272463 3.464485 1.530290 2.173433 14 H 3.141095 3.995599 3.716047 2.136832 2.327068 15 H 3.514798 3.961792 4.356800 2.162379 2.654671 16 H 2.222584 2.513068 2.570664 3.587743 4.278332 6 7 8 9 10 6 H 0.000000 7 C 3.024472 0.000000 8 H 3.714268 1.085516 0.000000 9 C 3.530054 1.323405 2.098784 0.000000 10 H 4.435247 2.094500 2.451678 1.060774 0.000000 11 C 3.399625 2.469738 3.478095 1.541717 2.250299 12 H 3.958302 2.895541 3.901596 2.181364 2.892137 13 C 2.104534 1.545060 2.230298 2.536116 3.511671 14 H 2.942465 2.168550 2.798513 3.040019 4.013206 15 H 2.256654 2.199644 2.425334 3.394673 4.258597 16 H 4.204611 3.355949 4.265617 2.184212 2.456853 11 12 13 14 15 11 C 0.000000 12 H 1.111941 0.000000 13 C 2.936452 3.139959 0.000000 14 H 3.271165 3.089370 1.088193 0.000000 15 H 3.974088 4.243791 1.104916 1.744276 0.000000 16 H 1.073978 1.733247 3.983420 4.341828 4.989489 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 0.287056 -1.413621 -0.207052 2 1 0 0.447375 -1.679704 -1.251279 3 1 0 0.429377 -2.375023 0.384498 4 6 0 -1.186738 -0.873064 -0.118604 5 1 0 -1.785601 -1.511327 0.539617 6 1 0 -1.643118 -0.961202 -1.111858 7 6 0 -0.120989 1.458707 -0.124641 8 1 0 -0.358989 2.462809 -0.461510 9 6 0 1.123684 1.009902 -0.152257 10 1 0 1.932770 1.593379 -0.513057 11 6 0 1.404045 -0.436661 0.301333 12 1 0 1.370184 -0.490917 1.411433 13 6 0 -1.343413 0.599253 0.268078 14 1 0 -1.498627 0.653438 1.343781 15 1 0 -2.270832 0.996855 -0.182083 16 1 0 2.395596 -0.755410 0.039312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5698165 4.4014055 2.4773119 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 145.4622950710 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995416 -0.001812 0.000538 0.095618 Ang= -10.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.708329817684E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0003 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 -0.002335282 0.004996080 0.014968625 2 1 0.005713800 0.001069560 -0.005392473 3 1 -0.011036468 0.009842853 -0.009390226 4 6 0.022266997 0.002165465 -0.002754781 5 1 0.000432109 -0.001399863 0.004383094 6 1 0.001528093 -0.006124785 -0.006619521 7 6 -0.033438654 -0.017260726 -0.002553038 8 1 -0.003519173 0.000441346 0.001834566 9 6 0.014435814 -0.036010287 0.014278578 10 1 0.010028072 0.007024755 -0.000160721 11 6 -0.034902542 0.005163907 -0.005638200 12 1 -0.000828451 0.004721553 -0.000730200 13 6 0.020866309 0.019393018 -0.003497322 14 1 -0.001030528 0.005255874 0.010250484 15 1 0.001319777 0.003042483 -0.001800790 16 1 0.010500128 -0.002321232 -0.007178074 ------------------------------------------------------------------- Cartesian Forces: Max 0.036010287 RMS 0.012053576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031640281 RMS 0.006867750 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 18 16 ITU= 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01412558 RMS(Int)= 0.00005767 Iteration 2 RMS(Cart)= 0.00006351 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 0.00638 0.00000 0.01008 0.01008 2.06886 R2 2.15004 -0.01650 0.00000 -0.02608 -0.02608 2.12396 R3 2.97120 -0.02164 0.00000 -0.03419 -0.03418 2.93701 R4 2.96426 -0.02009 0.00000 -0.03175 -0.03173 2.93253 R5 2.06946 0.00349 0.00000 0.00552 0.00552 2.07498 R6 2.07234 0.00720 0.00000 0.01138 0.01138 2.08372 R7 2.89183 0.00689 0.00000 0.01089 0.01089 2.90272 R8 2.05133 0.00128 0.00000 0.00202 0.00202 2.05335 R9 2.50087 0.01345 0.00000 0.02126 0.02125 2.52212 R10 2.91974 -0.03164 0.00000 -0.05000 -0.04999 2.86975 R11 2.00457 0.01106 0.00000 0.01748 0.01748 2.02205 R12 2.91342 -0.02849 0.00000 -0.04502 -0.04503 2.86839 R13 2.10126 -0.00064 0.00000 -0.00101 -0.00101 2.10025 R14 2.02953 0.01158 0.00000 0.01830 0.01830 2.04783 R15 2.05639 0.01052 0.00000 0.01662 0.01662 2.07301 R16 2.08799 -0.00013 0.00000 -0.00020 -0.00020 2.08778 A1 1.84789 0.00024 0.00000 0.00038 0.00040 1.84828 A2 1.85024 0.00451 0.00000 0.00713 0.00712 1.85736 A3 1.93689 -0.00246 0.00000 -0.00389 -0.00389 1.93300 A4 1.95899 -0.00489 0.00000 -0.00773 -0.00772 1.95127 A5 1.84284 0.00379 0.00000 0.00599 0.00596 1.84880 A6 2.02097 -0.00130 0.00000 -0.00206 -0.00204 2.01893 A7 1.92413 -0.00247 0.00000 -0.00390 -0.00391 1.92022 A8 1.88758 -0.00135 0.00000 -0.00213 -0.00212 1.88546 A9 2.02747 0.00001 0.00000 0.00001 0.00001 2.02748 A10 1.84416 0.00035 0.00000 0.00055 0.00054 1.84470 A11 1.93145 0.00032 0.00000 0.00051 0.00052 1.93197 A12 1.83753 0.00342 0.00000 0.00540 0.00539 1.84292 A13 2.10997 0.00695 0.00000 0.01099 0.01098 2.12095 A14 2.00419 0.00070 0.00000 0.00111 0.00111 2.00530 A15 2.16612 -0.00755 0.00000 -0.01194 -0.01193 2.15418 A16 2.13876 0.00349 0.00000 0.00551 0.00552 2.14428 A17 2.07498 0.00217 0.00000 0.00343 0.00340 2.07838 A18 2.06857 -0.00560 0.00000 -0.00885 -0.00884 2.05972 A19 1.93856 0.00374 0.00000 0.00592 0.00591 1.94447 A20 1.84573 0.00409 0.00000 0.00646 0.00649 1.85223 A21 1.97525 -0.00561 0.00000 -0.00886 -0.00887 1.96638 A22 1.91131 -0.00440 0.00000 -0.00695 -0.00699 1.90432 A23 1.95475 0.00010 0.00000 0.00016 0.00018 1.95493 A24 1.83092 0.00209 0.00000 0.00330 0.00332 1.83424 A25 1.97138 -0.00008 0.00000 -0.00013 -0.00012 1.97126 A26 1.88841 0.00316 0.00000 0.00500 0.00497 1.89338 A27 1.90626 0.00190 0.00000 0.00301 0.00302 1.90928 A28 1.91390 -0.00130 0.00000 -0.00206 -0.00205 1.91186 A29 1.93945 -0.00399 0.00000 -0.00630 -0.00632 1.93313 A30 1.83911 0.00053 0.00000 0.00084 0.00082 1.83992 D1 2.05372 0.00155 0.00000 0.00246 0.00246 2.05618 D2 0.04538 0.00321 0.00000 0.00507 0.00507 0.05045 D3 -2.01484 -0.00019 0.00000 -0.00030 -0.00029 -2.01513 D4 0.04415 0.00111 0.00000 0.00176 0.00178 0.04593 D5 -1.96419 0.00277 0.00000 0.00438 0.00439 -1.95980 D6 2.25878 -0.00063 0.00000 -0.00100 -0.00097 2.25781 D7 -2.07355 0.00097 0.00000 0.00154 0.00155 -2.07200 D8 2.20129 0.00263 0.00000 0.00416 0.00416 2.20546 D9 0.14107 -0.00077 0.00000 -0.00122 -0.00120 0.13988 D10 1.39221 0.00073 0.00000 0.00116 0.00116 1.39337 D11 -2.81890 -0.00011 0.00000 -0.00018 -0.00015 -2.81905 D12 -0.82407 0.00201 0.00000 0.00318 0.00319 -0.82088 D13 -2.89652 0.00190 0.00000 0.00301 0.00301 -2.89351 D14 -0.82444 0.00106 0.00000 0.00168 0.00170 -0.82274 D15 1.17039 0.00319 0.00000 0.00503 0.00504 1.17543 D16 -0.71768 -0.00237 0.00000 -0.00375 -0.00374 -0.72142 D17 1.35440 -0.00321 0.00000 -0.00508 -0.00506 1.34934 D18 -2.93396 -0.00109 0.00000 -0.00172 -0.00171 -2.93567 D19 0.47060 0.00413 0.00000 0.00653 0.00656 0.47716 D20 -1.65148 0.00362 0.00000 0.00572 0.00574 -1.64574 D21 2.63830 0.00033 0.00000 0.00052 0.00053 2.63884 D22 2.68158 0.00099 0.00000 0.00157 0.00158 2.68316 D23 0.55950 0.00048 0.00000 0.00075 0.00076 0.56026 D24 -1.43391 -0.00281 0.00000 -0.00444 -0.00444 -1.43835 D25 -1.61693 0.00337 0.00000 0.00532 0.00534 -1.61160 D26 2.54417 0.00285 0.00000 0.00451 0.00452 2.54869 D27 0.55077 -0.00044 0.00000 -0.00069 -0.00068 0.55008 D28 -0.01736 0.00083 0.00000 0.00132 0.00135 -0.01601 D29 -3.11308 -0.00042 0.00000 -0.00066 -0.00063 -3.11371 D30 3.03797 0.00237 0.00000 0.00374 0.00378 3.04175 D31 -0.05774 0.00111 0.00000 0.00176 0.00179 -0.05595 D32 2.50142 0.00015 0.00000 0.00024 0.00027 2.50169 D33 -1.67413 0.00321 0.00000 0.00507 0.00508 -1.66905 D34 0.35203 0.00073 0.00000 0.00116 0.00118 0.35320 D35 -0.55862 -0.00161 0.00000 -0.00254 -0.00251 -0.56113 D36 1.54901 0.00145 0.00000 0.00229 0.00230 1.55131 D37 -2.70802 -0.00103 0.00000 -0.00162 -0.00160 -2.70962 D38 0.69899 0.00394 0.00000 0.00622 0.00623 0.70521 D39 -1.33318 -0.00059 0.00000 -0.00093 -0.00091 -1.33410 D40 2.92646 -0.00049 0.00000 -0.00077 -0.00076 2.92569 D41 -2.39859 0.00250 0.00000 0.00395 0.00398 -2.39462 D42 1.85242 -0.00202 0.00000 -0.00320 -0.00317 1.84926 D43 -0.17112 -0.00192 0.00000 -0.00304 -0.00302 -0.17414 Item Value Threshold Converged? Maximum Force 0.031640 0.000450 NO RMS Force 0.006868 0.000300 NO Maximum Displacement 0.038501 0.001800 NO RMS Displacement 0.014145 0.001200 NO Predicted change in Energy=-6.327355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684855 -1.281361 -0.071586 2 1 0 1.008205 -1.543748 -1.084091 3 1 0 1.060255 -2.105037 0.594671 4 6 0 -0.868094 -1.229375 -0.105985 5 1 0 -1.284662 -1.986606 0.571328 6 1 0 -1.196981 -1.520585 -1.117360 7 6 0 -0.603855 1.299944 -0.236689 8 1 0 -1.118359 2.156732 -0.663152 9 6 0 0.727755 1.252844 -0.159955 10 1 0 1.358256 2.038071 -0.521672 11 6 0 1.390380 0.013151 0.412819 12 1 0 1.288567 0.024549 1.519491 13 6 0 -1.505855 0.143180 0.156320 14 1 0 -1.750540 0.214770 1.223272 15 1 0 -2.474243 0.204720 -0.371919 16 1 0 2.458059 0.001090 0.227768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094792 0.000000 3 H 1.123951 1.770874 0.000000 4 C 1.554200 2.139163 2.230747 0.000000 5 H 2.188540 2.862477 2.348022 1.098034 0.000000 6 H 2.166144 2.205558 2.892705 1.102655 1.754004 7 C 2.889838 3.376893 3.879989 2.546441 3.452217 8 H 3.927087 4.288707 4.948853 3.440754 4.326528 9 C 2.536107 2.958649 3.457655 2.951450 3.883122 10 H 3.416822 3.642565 4.301206 3.975630 4.937377 11 C 1.551829 2.193338 2.151459 2.629398 3.343651 12 H 2.145086 3.052343 2.332929 2.977530 3.400775 13 C 2.623065 3.271825 3.439702 1.536051 2.181088 14 H 3.137868 4.003371 3.698272 2.152020 2.342676 15 H 3.504075 3.961284 4.331507 2.169577 2.665844 16 H 2.208743 2.491902 2.554261 3.562125 4.251698 6 7 8 9 10 6 H 0.000000 7 C 3.013762 0.000000 8 H 3.706096 1.086587 0.000000 9 C 3.509009 1.334650 2.116213 0.000000 10 H 4.421325 2.115638 2.483488 1.070024 0.000000 11 C 3.374645 2.460623 3.470795 1.517886 2.230383 12 H 3.939337 2.879594 3.886312 2.154937 2.868009 13 C 2.117966 1.518606 2.208184 2.514040 3.500488 14 H 2.965880 2.150344 2.780192 3.022063 4.004232 15 H 2.272390 2.171672 2.394492 3.375839 4.251077 16 H 4.181409 3.358282 4.269812 2.170522 2.433212 11 12 13 14 15 11 C 0.000000 12 H 1.111404 0.000000 13 C 2.910477 3.111447 0.000000 14 H 3.250056 3.059429 1.096988 0.000000 15 H 3.948142 4.215286 1.104808 1.751708 0.000000 16 H 1.083664 1.742644 3.967103 4.330011 4.972796 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 0.457587 -1.358716 -0.201616 2 1 0 0.660979 -1.607566 -1.248169 3 1 0 0.705297 -2.282765 0.388332 4 6 0 -1.054574 -1.009312 -0.119016 5 1 0 -1.568496 -1.718038 0.543760 6 1 0 -1.495208 -1.162091 -1.118191 7 6 0 -0.310868 1.426092 -0.127526 8 1 0 -0.673613 2.392571 -0.466648 9 6 0 0.988167 1.120762 -0.151457 10 1 0 1.736286 1.794369 -0.514118 11 6 0 1.430225 -0.258993 0.301134 12 1 0 1.400536 -0.304650 1.411203 13 6 0 -1.395269 0.438281 0.265501 14 1 0 -1.555515 0.481545 1.349858 15 1 0 -2.363573 0.719590 -0.186000 16 1 0 2.461701 -0.461650 0.037854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6064880 4.4785916 2.5125252 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 145.9249483301 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998111 0.001396 0.000642 -0.061410 Ang= 7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.204564221107E-02 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 0.000270483 0.000972165 0.008232746 2 1 0.005174729 0.000911653 -0.004232091 3 1 -0.007501776 0.004117759 -0.005668639 4 6 0.010733607 0.001935097 -0.003848267 5 1 -0.000379716 -0.000255704 0.003397848 6 1 0.000916200 -0.004619409 -0.003754149 7 6 -0.011877931 -0.007247128 -0.004956442 8 1 -0.001243346 0.000909935 0.001780768 9 6 -0.000134868 -0.020001076 0.006396967 10 1 0.005502307 0.004702588 0.000721390 11 6 -0.021230185 0.003525841 -0.000379026 12 1 0.000182645 0.003850885 0.001034400 13 6 0.012600042 0.008530947 0.001407506 14 1 -0.000573776 0.003368608 0.006557439 15 1 0.000112299 0.001364838 -0.001323022 16 1 0.007449288 -0.002067000 -0.005367428 ------------------------------------------------------------------- Cartesian Forces: Max 0.021230185 RMS 0.006420519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014718071 RMS 0.003687643 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 19 16 ITU= 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01627173 RMS(Int)= 0.00011542 Iteration 2 RMS(Cart)= 0.00011417 RMS(Int)= 0.00003747 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 0.00522 0.00000 0.01775 0.01775 2.08660 R2 2.12396 -0.00888 0.00000 -0.03018 -0.03018 2.09378 R3 2.93701 -0.01066 0.00000 -0.03620 -0.03621 2.90080 R4 2.93253 -0.00900 0.00000 -0.03059 -0.03055 2.90198 R5 2.07498 0.00242 0.00000 0.00821 0.00821 2.08319 R6 2.08372 0.00439 0.00000 0.01491 0.01491 2.09863 R7 2.90272 0.00411 0.00000 0.01396 0.01392 2.91664 R8 2.05335 0.00061 0.00000 0.00206 0.00206 2.05541 R9 2.52212 0.00059 0.00000 0.00201 0.00201 2.52413 R10 2.86975 -0.01472 0.00000 -0.05000 -0.04998 2.81977 R11 2.02205 0.00645 0.00000 0.02191 0.02191 2.04396 R12 2.86839 -0.01383 0.00000 -0.04700 -0.04702 2.82137 R13 2.10025 0.00105 0.00000 0.00358 0.00358 2.10383 R14 2.04783 0.00828 0.00000 0.02813 0.02813 2.07595 R15 2.07301 0.00673 0.00000 0.02285 0.02285 2.09586 R16 2.08778 0.00061 0.00000 0.00207 0.00207 2.08986 A1 1.84828 -0.00029 0.00000 -0.00098 -0.00092 1.84736 A2 1.85736 0.00428 0.00000 0.01454 0.01450 1.87186 A3 1.93300 -0.00183 0.00000 -0.00622 -0.00617 1.92683 A4 1.95127 -0.00351 0.00000 -0.01193 -0.01187 1.93940 A5 1.84880 0.00396 0.00000 0.01344 0.01335 1.86215 A6 2.01893 -0.00262 0.00000 -0.00889 -0.00886 2.01007 A7 1.92022 -0.00112 0.00000 -0.00382 -0.00384 1.91638 A8 1.88546 -0.00050 0.00000 -0.00171 -0.00167 1.88378 A9 2.02748 -0.00052 0.00000 -0.00177 -0.00181 2.02566 A10 1.84470 0.00005 0.00000 0.00017 0.00015 1.84485 A11 1.93197 -0.00022 0.00000 -0.00075 -0.00071 1.93125 A12 1.84292 0.00252 0.00000 0.00858 0.00856 1.85148 A13 2.12095 0.00348 0.00000 0.01181 0.01180 2.13275 A14 2.00530 0.00167 0.00000 0.00566 0.00565 2.01095 A15 2.15418 -0.00503 0.00000 -0.01710 -0.01708 2.13710 A16 2.14428 0.00115 0.00000 0.00392 0.00393 2.14821 A17 2.07838 0.00215 0.00000 0.00730 0.00726 2.08564 A18 2.05972 -0.00324 0.00000 -0.01101 -0.01100 2.04872 A19 1.94447 0.00253 0.00000 0.00860 0.00861 1.95308 A20 1.85223 0.00376 0.00000 0.01276 0.01284 1.86506 A21 1.96638 -0.00453 0.00000 -0.01541 -0.01542 1.95096 A22 1.90432 -0.00347 0.00000 -0.01179 -0.01190 1.89242 A23 1.95493 0.00051 0.00000 0.00172 0.00176 1.95669 A24 1.83424 0.00126 0.00000 0.00428 0.00433 1.83857 A25 1.97126 0.00087 0.00000 0.00296 0.00294 1.97420 A26 1.89338 0.00208 0.00000 0.00707 0.00705 1.90042 A27 1.90928 0.00019 0.00000 0.00064 0.00067 1.90995 A28 1.91186 -0.00099 0.00000 -0.00337 -0.00336 1.90850 A29 1.93313 -0.00254 0.00000 -0.00861 -0.00864 1.92449 A30 1.83992 0.00045 0.00000 0.00153 0.00149 1.84142 D1 2.05618 0.00182 0.00000 0.00617 0.00618 2.06236 D2 0.05045 0.00263 0.00000 0.00893 0.00894 0.05939 D3 -2.01513 0.00009 0.00000 0.00031 0.00035 -2.01478 D4 0.04593 0.00148 0.00000 0.00503 0.00508 0.05101 D5 -1.95980 0.00229 0.00000 0.00779 0.00784 -1.95196 D6 2.25781 -0.00024 0.00000 -0.00083 -0.00075 2.25706 D7 -2.07200 0.00098 0.00000 0.00334 0.00334 -2.06866 D8 2.20546 0.00180 0.00000 0.00610 0.00609 2.21155 D9 0.13988 -0.00074 0.00000 -0.00252 -0.00250 0.13738 D10 1.39337 0.00073 0.00000 0.00247 0.00249 1.39586 D11 -2.81905 0.00020 0.00000 0.00067 0.00074 -2.81831 D12 -0.82088 0.00162 0.00000 0.00551 0.00553 -0.81535 D13 -2.89351 0.00166 0.00000 0.00563 0.00565 -2.88786 D14 -0.82274 0.00113 0.00000 0.00383 0.00390 -0.81884 D15 1.17543 0.00255 0.00000 0.00867 0.00869 1.18412 D16 -0.72142 -0.00159 0.00000 -0.00541 -0.00542 -0.72684 D17 1.34934 -0.00212 0.00000 -0.00722 -0.00717 1.34217 D18 -2.93567 -0.00070 0.00000 -0.00238 -0.00238 -2.93805 D19 0.47716 0.00322 0.00000 0.01095 0.01099 0.48815 D20 -1.64574 0.00245 0.00000 0.00831 0.00833 -1.63741 D21 2.63884 0.00069 0.00000 0.00235 0.00237 2.64121 D22 2.68316 0.00103 0.00000 0.00351 0.00354 2.68670 D23 0.56026 0.00026 0.00000 0.00087 0.00088 0.56114 D24 -1.43835 -0.00150 0.00000 -0.00509 -0.00508 -1.44343 D25 -1.61160 0.00234 0.00000 0.00796 0.00800 -1.60360 D26 2.54869 0.00157 0.00000 0.00532 0.00534 2.55403 D27 0.55008 -0.00019 0.00000 -0.00064 -0.00063 0.54946 D28 -0.01601 0.00035 0.00000 0.00119 0.00125 -0.01476 D29 -3.11371 -0.00121 0.00000 -0.00410 -0.00407 -3.11778 D30 3.04175 0.00212 0.00000 0.00719 0.00728 3.04903 D31 -0.05595 0.00056 0.00000 0.00191 0.00196 -0.05399 D32 2.50169 -0.00026 0.00000 -0.00088 -0.00083 2.50086 D33 -1.66905 0.00228 0.00000 0.00774 0.00775 -1.66130 D34 0.35320 0.00077 0.00000 0.00261 0.00265 0.35585 D35 -0.56113 -0.00203 0.00000 -0.00689 -0.00684 -0.56797 D36 1.55131 0.00051 0.00000 0.00173 0.00174 1.55305 D37 -2.70962 -0.00100 0.00000 -0.00339 -0.00336 -2.71298 D38 0.70521 0.00343 0.00000 0.01166 0.01169 0.71690 D39 -1.33410 -0.00052 0.00000 -0.00175 -0.00170 -1.33580 D40 2.92569 -0.00021 0.00000 -0.00072 -0.00069 2.92501 D41 -2.39462 0.00185 0.00000 0.00629 0.00633 -2.38829 D42 1.84926 -0.00210 0.00000 -0.00713 -0.00706 1.84219 D43 -0.17414 -0.00179 0.00000 -0.00609 -0.00605 -0.18019 Item Value Threshold Converged? Maximum Force 0.014718 0.000450 NO RMS Force 0.003688 0.000300 NO Maximum Displacement 0.053444 0.001800 NO RMS Displacement 0.016299 0.001200 NO Predicted change in Energy=-4.018563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681708 -1.276810 -0.072674 2 1 0 1.024267 -1.537393 -1.089516 3 1 0 1.039584 -2.093045 0.585587 4 6 0 -0.852115 -1.226914 -0.107885 5 1 0 -1.266227 -1.986583 0.575234 6 1 0 -1.180716 -1.526683 -1.125468 7 6 0 -0.613712 1.291724 -0.235957 8 1 0 -1.130513 2.149719 -0.659990 9 6 0 0.718250 1.231089 -0.156383 10 1 0 1.367653 2.017401 -0.516783 11 6 0 1.366133 0.010671 0.409205 12 1 0 1.260286 0.037407 1.517136 13 6 0 -1.492018 0.151984 0.159147 14 1 0 -1.734831 0.232137 1.238347 15 1 0 -2.462280 0.215560 -0.367706 16 1 0 2.448274 -0.007926 0.220967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104183 0.000000 3 H 1.107981 1.764923 0.000000 4 C 1.535038 2.140281 2.193082 0.000000 5 H 2.172099 2.866972 2.308291 1.102378 0.000000 6 H 2.153935 2.205303 2.859757 1.110547 1.763862 7 C 2.881343 3.378674 3.855513 2.533136 3.439637 8 H 3.920483 4.292128 4.925630 3.432780 4.318935 9 C 2.509562 2.937495 3.421059 2.917221 3.850562 10 H 3.394050 3.616973 4.268327 3.952233 4.915457 11 C 1.535661 2.181637 2.136204 2.592224 3.308461 12 H 2.142292 3.054559 2.335663 2.949820 3.371496 13 C 2.611566 3.277933 3.410427 1.543419 2.190338 14 H 3.136137 4.020299 3.678307 2.172639 2.362631 15 H 3.492688 3.968610 4.301334 2.177354 2.677520 16 H 2.194778 2.466664 2.542651 3.533644 4.223518 6 7 8 9 10 6 H 0.000000 7 C 3.009343 0.000000 8 H 3.706093 1.087678 0.000000 9 C 3.485758 1.335714 2.124953 0.000000 10 H 4.407405 2.128680 2.505764 1.081618 0.000000 11 C 3.347406 2.444814 3.457159 1.493004 2.210072 12 H 3.922783 2.856311 3.862339 2.125875 2.840550 13 C 2.136602 1.492158 2.189205 2.479781 3.480572 14 H 2.998019 2.133824 2.765141 2.993457 3.986610 15 H 2.291729 2.143057 2.366433 3.345405 4.235239 16 H 4.158014 3.357622 4.270742 2.161142 2.411216 11 12 13 14 15 11 C 0.000000 12 H 1.113297 0.000000 13 C 2.872547 3.071228 0.000000 14 H 3.217531 3.014360 1.109079 0.000000 15 H 3.911818 4.176346 1.105905 1.763198 0.000000 16 H 1.098548 1.758813 3.944020 4.311735 4.950760 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 0.670553 -1.261182 -0.195783 2 1 0 0.932985 -1.476465 -1.246498 3 1 0 1.045171 -2.122346 0.392162 4 6 0 -0.859458 -1.163155 -0.119649 5 1 0 -1.250902 -1.945898 0.550667 6 1 0 -1.267576 -1.397241 -1.125610 7 6 0 -0.545178 1.350373 -0.133187 8 1 0 -1.060645 2.245315 -0.474385 9 6 0 0.786273 1.245318 -0.151394 10 1 0 1.435516 2.030046 -0.515515 11 6 0 1.429923 -0.022983 0.302689 12 1 0 1.401863 -0.053183 1.415222 13 6 0 -1.432234 0.217928 0.263341 14 1 0 -1.597026 0.246736 1.359731 15 1 0 -2.433870 0.339252 -0.189462 16 1 0 2.495212 -0.064014 0.037582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6376441 4.5773246 2.5543548 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 146.4423267468 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996684 0.001845 0.001079 -0.081338 Ang= 9.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.140964612257E-03 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 0.003745802 -0.002495912 -0.000107517 2 1 0.003463258 0.001245468 -0.001314968 3 1 -0.002949107 -0.002158886 -0.001116876 4 6 -0.002884619 0.001669981 -0.005470369 5 1 -0.001044349 0.001368692 0.001933521 6 1 0.000371736 -0.002558801 0.000018240 7 6 -0.002151295 0.004228214 -0.008358963 8 1 0.000217256 0.001426855 0.001536466 9 6 -0.000706446 -0.001170340 -0.002274514 10 1 0.001129209 0.002050142 0.001692926 11 6 -0.003080287 -0.000412526 0.006601782 12 1 0.001352435 0.002243287 0.001584905 13 6 0.000989726 -0.004679877 0.007241890 14 1 0.000279319 0.001075125 0.001312917 15 1 -0.000820695 -0.000488858 -0.000382662 16 1 0.002088056 -0.001342567 -0.002896778 ------------------------------------------------------------------- Cartesian Forces: Max 0.008358963 RMS 0.002788724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004709721 RMS 0.001481762 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 20 16 ITU= 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02085069 RMS(Int)= 0.00028540 Iteration 2 RMS(Cart)= 0.00030608 RMS(Int)= 0.00010398 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08660 0.00199 0.00000 0.02114 0.02114 2.10774 R2 2.09378 -0.00003 0.00000 -0.00027 -0.00027 2.09351 R3 2.90080 0.00310 0.00000 0.03291 0.03284 2.93364 R4 2.90198 0.00262 0.00000 0.02786 0.02788 2.92986 R5 2.08319 0.00065 0.00000 0.00687 0.00687 2.09006 R6 2.09863 0.00056 0.00000 0.00599 0.00599 2.10462 R7 2.91664 0.00058 0.00000 0.00614 0.00609 2.92273 R8 2.05541 0.00042 0.00000 0.00449 0.00449 2.05991 R9 2.52413 0.00213 0.00000 0.02263 0.02269 2.54682 R10 2.81977 0.00471 0.00000 0.05000 0.05010 2.86987 R11 2.04396 0.00160 0.00000 0.01703 0.01703 2.06099 R12 2.82137 0.00332 0.00000 0.03525 0.03521 2.85658 R13 2.10383 0.00150 0.00000 0.01595 0.01595 2.11978 R14 2.07595 0.00258 0.00000 0.02735 0.02735 2.10330 R15 2.09586 0.00129 0.00000 0.01374 0.01374 2.10959 R16 2.08986 0.00087 0.00000 0.00928 0.00928 2.09914 A1 1.84736 -0.00043 0.00000 -0.00456 -0.00432 1.84304 A2 1.87186 0.00307 0.00000 0.03264 0.03258 1.90445 A3 1.92683 -0.00148 0.00000 -0.01571 -0.01543 1.91140 A4 1.93940 -0.00227 0.00000 -0.02414 -0.02383 1.91557 A5 1.86215 0.00286 0.00000 0.03037 0.03013 1.89228 A6 2.01007 -0.00176 0.00000 -0.01873 -0.01880 1.99127 A7 1.91638 -0.00034 0.00000 -0.00363 -0.00366 1.91271 A8 1.88378 0.00027 0.00000 0.00286 0.00288 1.88666 A9 2.02566 0.00046 0.00000 0.00493 0.00473 2.03040 A10 1.84485 -0.00001 0.00000 -0.00009 -0.00006 1.84479 A11 1.93125 -0.00129 0.00000 -0.01370 -0.01354 1.91772 A12 1.85148 0.00097 0.00000 0.01029 0.01019 1.86166 A13 2.13275 0.00081 0.00000 0.00856 0.00847 2.14122 A14 2.01095 0.00208 0.00000 0.02205 0.02197 2.03292 A15 2.13710 -0.00279 0.00000 -0.02965 -0.02956 2.10753 A16 2.14821 -0.00002 0.00000 -0.00016 -0.00018 2.14804 A17 2.08564 0.00057 0.00000 0.00604 0.00598 2.09162 A18 2.04872 -0.00051 0.00000 -0.00541 -0.00542 2.04329 A19 1.95308 0.00049 0.00000 0.00518 0.00521 1.95829 A20 1.86506 0.00256 0.00000 0.02718 0.02730 1.89237 A21 1.95096 -0.00230 0.00000 -0.02443 -0.02443 1.92653 A22 1.89242 -0.00146 0.00000 -0.01549 -0.01575 1.87668 A23 1.95669 0.00056 0.00000 0.00597 0.00599 1.96268 A24 1.83857 0.00026 0.00000 0.00274 0.00293 1.84150 A25 1.97420 0.00103 0.00000 0.01090 0.01079 1.98499 A26 1.90042 0.00075 0.00000 0.00797 0.00794 1.90837 A27 1.90995 -0.00108 0.00000 -0.01149 -0.01142 1.89853 A28 1.90850 -0.00018 0.00000 -0.00194 -0.00196 1.90654 A29 1.92449 -0.00080 0.00000 -0.00846 -0.00848 1.91601 A30 1.84142 0.00025 0.00000 0.00268 0.00269 1.84411 D1 2.06236 0.00184 0.00000 0.01957 0.01964 2.08200 D2 0.05939 0.00189 0.00000 0.02002 0.02006 0.07945 D3 -2.01478 0.00015 0.00000 0.00155 0.00169 -2.01310 D4 0.05101 0.00179 0.00000 0.01899 0.01918 0.07019 D5 -1.95196 0.00183 0.00000 0.01943 0.01960 -1.93236 D6 2.25706 0.00009 0.00000 0.00097 0.00123 2.25828 D7 -2.06866 0.00108 0.00000 0.01146 0.01141 -2.05725 D8 2.21155 0.00112 0.00000 0.01190 0.01184 2.22339 D9 0.13738 -0.00062 0.00000 -0.00656 -0.00654 0.13084 D10 1.39586 0.00050 0.00000 0.00527 0.00542 1.40129 D11 -2.81831 0.00059 0.00000 0.00627 0.00647 -2.81183 D12 -0.81535 0.00119 0.00000 0.01265 0.01267 -0.80268 D13 -2.88786 0.00081 0.00000 0.00863 0.00879 -2.87907 D14 -0.81884 0.00091 0.00000 0.00963 0.00983 -0.80901 D15 1.18412 0.00151 0.00000 0.01600 0.01603 1.20015 D16 -0.72684 -0.00113 0.00000 -0.01202 -0.01202 -0.73886 D17 1.34217 -0.00104 0.00000 -0.01102 -0.01097 1.33121 D18 -2.93805 -0.00044 0.00000 -0.00464 -0.00477 -2.94282 D19 0.48815 0.00247 0.00000 0.02619 0.02633 0.51448 D20 -1.63741 0.00148 0.00000 0.01570 0.01571 -1.62170 D21 2.64121 0.00135 0.00000 0.01436 0.01439 2.65560 D22 2.68670 0.00124 0.00000 0.01320 0.01334 2.70004 D23 0.56114 0.00026 0.00000 0.00271 0.00272 0.56386 D24 -1.44343 0.00013 0.00000 0.00137 0.00140 -1.44203 D25 -1.60360 0.00113 0.00000 0.01203 0.01213 -1.59147 D26 2.55403 0.00014 0.00000 0.00154 0.00151 2.55554 D27 0.54946 0.00002 0.00000 0.00019 0.00019 0.54965 D28 -0.01476 -0.00024 0.00000 -0.00254 -0.00246 -0.01723 D29 -3.11778 -0.00162 0.00000 -0.01723 -0.01723 -3.13501 D30 3.04903 0.00132 0.00000 0.01403 0.01407 3.06310 D31 -0.05399 -0.00006 0.00000 -0.00067 -0.00070 -0.05469 D32 2.50086 -0.00040 0.00000 -0.00430 -0.00429 2.49657 D33 -1.66130 0.00112 0.00000 0.01185 0.01188 -1.64943 D34 0.35585 0.00086 0.00000 0.00918 0.00924 0.36509 D35 -0.56797 -0.00183 0.00000 -0.01942 -0.01944 -0.58741 D36 1.55305 -0.00031 0.00000 -0.00327 -0.00328 1.54977 D37 -2.71298 -0.00056 0.00000 -0.00595 -0.00592 -2.71890 D38 0.71690 0.00184 0.00000 0.01950 0.01954 0.73644 D39 -1.33580 -0.00067 0.00000 -0.00716 -0.00706 -1.34285 D40 2.92501 -0.00041 0.00000 -0.00439 -0.00432 2.92068 D41 -2.38829 0.00052 0.00000 0.00554 0.00555 -2.38274 D42 1.84219 -0.00199 0.00000 -0.02112 -0.02105 1.82115 D43 -0.18019 -0.00173 0.00000 -0.01835 -0.01831 -0.19850 Item Value Threshold Converged? Maximum Force 0.004710 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.089492 0.001800 NO RMS Displacement 0.020842 0.001200 NO Predicted change in Energy=-2.369960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692746 -1.295237 -0.078479 2 1 0 1.071624 -1.547218 -1.096815 3 1 0 1.019510 -2.127718 0.575359 4 6 0 -0.858037 -1.233506 -0.113880 5 1 0 -1.275126 -1.988574 0.578347 6 1 0 -1.193322 -1.539312 -1.130949 7 6 0 -0.625679 1.319228 -0.250236 8 1 0 -1.142118 2.184064 -0.666857 9 6 0 0.717304 1.244820 -0.165332 10 1 0 1.380754 2.034387 -0.520148 11 6 0 1.366946 0.010179 0.416622 12 1 0 1.257743 0.064739 1.531698 13 6 0 -1.496301 0.146982 0.167151 14 1 0 -1.730043 0.231588 1.255471 15 1 0 -2.475303 0.201222 -0.354889 16 1 0 2.463043 -0.023304 0.226196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115370 0.000000 3 H 1.107837 1.770836 0.000000 4 C 1.552415 2.188189 2.190855 0.000000 5 H 2.187386 2.916882 2.298853 1.106015 0.000000 6 H 2.173596 2.265217 2.855579 1.113716 1.769243 7 C 2.933117 3.437157 3.907645 2.566911 3.471294 8 H 3.977242 4.359815 4.980682 3.473654 4.356504 9 C 2.541660 2.964571 3.466116 2.937082 3.870100 10 H 3.428531 3.640879 4.318999 3.982005 4.944149 11 C 1.550413 2.191618 2.171753 2.603600 3.316883 12 H 2.182069 3.089033 2.403790 2.978236 3.397116 13 C 2.632918 3.325983 3.416167 1.546643 2.186000 14 H 3.159197 4.067768 3.686315 2.186783 2.365284 15 H 3.514588 4.023455 4.301516 2.175334 2.665813 16 H 2.201043 2.451269 2.575706 3.551030 4.237948 6 7 8 9 10 6 H 0.000000 7 C 3.044524 0.000000 8 H 3.752537 1.090057 0.000000 9 C 3.512022 1.347721 2.142699 0.000000 10 H 4.446377 2.147110 2.531563 1.090631 0.000000 11 C 3.369105 2.475654 3.492149 1.511636 2.230504 12 H 3.958584 2.880331 3.883879 2.136487 2.846878 13 C 2.149522 1.518669 2.229511 2.493159 3.508864 14 H 3.019795 2.160956 2.802349 3.005799 4.009983 15 H 2.296781 2.163792 2.409641 3.364190 4.272819 16 H 4.184391 3.401410 4.320556 2.192952 2.441818 11 12 13 14 15 11 C 0.000000 12 H 1.121738 0.000000 13 C 2.877349 3.074656 0.000000 14 H 3.216214 3.005163 1.116349 0.000000 15 H 3.923596 4.184910 1.110816 1.774709 0.000000 16 H 1.113019 1.778998 3.963444 4.325084 4.977483 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 0.833830 -1.187745 -0.200450 2 1 0 1.157754 -1.356765 -1.254280 3 1 0 1.280135 -2.015742 0.384815 4 6 0 -0.714726 -1.267480 -0.125557 5 1 0 -1.011374 -2.088714 0.553296 6 1 0 -1.095366 -1.555842 -1.131700 7 6 0 -0.719958 1.299361 -0.143770 8 1 0 -1.340131 2.131191 -0.477937 9 6 0 0.626934 1.345084 -0.155681 10 1 0 1.190021 2.207826 -0.513572 11 6 0 1.424307 0.150084 0.314652 12 1 0 1.392851 0.143115 1.435927 13 6 0 -1.450364 0.034026 0.270705 14 1 0 -1.610157 0.046708 1.375486 15 1 0 -2.465992 0.021817 -0.179031 16 1 0 2.502117 0.226425 0.047610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5289271 4.5163961 2.5113511 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 145.6026920707 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998097 -0.000032 0.000908 -0.061660 Ang= -7.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.136264230832E-03 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.002512491 0.006968828 0.000428913 2 1 -0.002003332 0.002922615 0.004426215 3 1 -0.001234844 0.001015687 -0.001026393 4 6 0.005221317 0.003375571 -0.005777853 5 1 0.000620328 0.002300015 0.000327430 6 1 0.001830828 -0.000973139 0.002266962 7 6 0.007920318 -0.011863894 -0.000721840 8 1 0.001076488 -0.002775490 0.002790502 9 6 -0.009038434 -0.007319537 -0.000365738 10 1 -0.002389811 -0.002441503 0.003202303 11 6 -0.005619099 0.000884119 0.001377418 12 1 0.000995036 -0.000266661 -0.004779615 13 6 0.006798593 0.006321113 0.001700419 14 1 0.002303584 0.000866618 -0.003726868 15 1 0.001991852 0.000280765 0.001246478 16 1 -0.005960333 0.000704891 -0.001368333 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863894 RMS 0.003996693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016726632 RMS 0.003608946 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 21 16 ITU= 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01790420 RMS(Int)= 0.00002872 Iteration 2 RMS(Cart)= 0.00003048 RMS(Int)= 0.00001554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10774 -0.00538 0.00000 -0.01609 -0.01609 2.09166 R2 2.09351 -0.00173 0.00000 -0.00518 -0.00518 2.08833 R3 2.93364 -0.01104 0.00000 -0.03301 -0.03305 2.90059 R4 2.92986 -0.01138 0.00000 -0.03400 -0.03401 2.89585 R5 2.09006 -0.00160 0.00000 -0.00478 -0.00478 2.08528 R6 2.10462 -0.00235 0.00000 -0.00704 -0.00704 2.09758 R7 2.92273 -0.00615 0.00000 -0.01838 -0.01840 2.90433 R8 2.05991 -0.00378 0.00000 -0.01130 -0.01130 2.04861 R9 2.54682 -0.01673 0.00000 -0.05000 -0.04997 2.49686 R10 2.86987 -0.01508 0.00000 -0.04509 -0.04507 2.82479 R11 2.06099 -0.00426 0.00000 -0.01274 -0.01274 2.04825 R12 2.85658 -0.01260 0.00000 -0.03766 -0.03764 2.81894 R13 2.11978 -0.00486 0.00000 -0.01453 -0.01453 2.10525 R14 2.10330 -0.00566 0.00000 -0.01691 -0.01691 2.08639 R15 2.10959 -0.00405 0.00000 -0.01211 -0.01211 2.09749 R16 2.09914 -0.00233 0.00000 -0.00696 -0.00696 2.09218 A1 1.84304 0.00054 0.00000 0.00161 0.00160 1.84464 A2 1.90445 -0.00034 0.00000 -0.00102 -0.00102 1.90342 A3 1.91140 -0.00025 0.00000 -0.00074 -0.00073 1.91067 A4 1.91557 -0.00011 0.00000 -0.00032 -0.00030 1.91527 A5 1.89228 0.00002 0.00000 0.00006 0.00006 1.89234 A6 1.99127 0.00017 0.00000 0.00051 0.00049 1.99176 A7 1.91271 0.00048 0.00000 0.00144 0.00146 1.91417 A8 1.88666 0.00015 0.00000 0.00045 0.00046 1.88713 A9 2.03040 -0.00223 0.00000 -0.00666 -0.00671 2.02368 A10 1.84479 -0.00012 0.00000 -0.00034 -0.00036 1.84443 A11 1.91772 0.00010 0.00000 0.00029 0.00030 1.91802 A12 1.86166 0.00183 0.00000 0.00547 0.00549 1.86715 A13 2.14122 -0.00008 0.00000 -0.00025 -0.00027 2.14095 A14 2.03292 -0.00159 0.00000 -0.00476 -0.00478 2.02814 A15 2.10753 0.00176 0.00000 0.00527 0.00530 2.11284 A16 2.14804 -0.00016 0.00000 -0.00048 -0.00050 2.14754 A17 2.09162 0.00099 0.00000 0.00296 0.00299 2.09461 A18 2.04329 -0.00080 0.00000 -0.00240 -0.00242 2.04087 A19 1.95829 -0.00101 0.00000 -0.00301 -0.00300 1.95530 A20 1.89237 0.00080 0.00000 0.00240 0.00242 1.89479 A21 1.92653 -0.00008 0.00000 -0.00024 -0.00027 1.92625 A22 1.87668 0.00059 0.00000 0.00177 0.00176 1.87843 A23 1.96268 -0.00051 0.00000 -0.00152 -0.00151 1.96117 A24 1.84150 0.00037 0.00000 0.00111 0.00111 1.84261 A25 1.98499 -0.00111 0.00000 -0.00330 -0.00331 1.98167 A26 1.90837 0.00136 0.00000 0.00406 0.00407 1.91243 A27 1.89853 0.00023 0.00000 0.00070 0.00069 1.89922 A28 1.90654 -0.00050 0.00000 -0.00149 -0.00149 1.90505 A29 1.91601 -0.00003 0.00000 -0.00010 -0.00009 1.91593 A30 1.84411 0.00014 0.00000 0.00043 0.00043 1.84454 D1 2.08200 0.00140 0.00000 0.00418 0.00419 2.08619 D2 0.07945 0.00120 0.00000 0.00360 0.00360 0.08304 D3 -2.01310 0.00019 0.00000 0.00057 0.00058 -2.01252 D4 0.07019 0.00100 0.00000 0.00300 0.00301 0.07320 D5 -1.93236 0.00081 0.00000 0.00242 0.00241 -1.92994 D6 2.25828 -0.00021 0.00000 -0.00061 -0.00060 2.25768 D7 -2.05725 0.00094 0.00000 0.00281 0.00281 -2.05444 D8 2.22339 0.00074 0.00000 0.00222 0.00222 2.22560 D9 0.13084 -0.00027 0.00000 -0.00081 -0.00080 0.13004 D10 1.40129 -0.00076 0.00000 -0.00228 -0.00227 1.39902 D11 -2.81183 -0.00011 0.00000 -0.00034 -0.00034 -2.81217 D12 -0.80268 0.00074 0.00000 0.00221 0.00221 -0.80047 D13 -2.87907 -0.00024 0.00000 -0.00073 -0.00072 -2.87979 D14 -0.80901 0.00040 0.00000 0.00120 0.00121 -0.80780 D15 1.20015 0.00126 0.00000 0.00375 0.00376 1.20391 D16 -0.73886 -0.00025 0.00000 -0.00075 -0.00072 -0.73958 D17 1.33121 0.00039 0.00000 0.00118 0.00120 1.33241 D18 -2.94282 0.00125 0.00000 0.00373 0.00375 -2.93907 D19 0.51448 0.00091 0.00000 0.00271 0.00269 0.51717 D20 -1.62170 0.00131 0.00000 0.00392 0.00391 -1.61779 D21 2.65560 0.00028 0.00000 0.00084 0.00082 2.65642 D22 2.70004 -0.00012 0.00000 -0.00035 -0.00036 2.69968 D23 0.56386 0.00029 0.00000 0.00086 0.00086 0.56472 D24 -1.44203 -0.00074 0.00000 -0.00222 -0.00222 -1.44425 D25 -1.59147 0.00077 0.00000 0.00229 0.00230 -1.58918 D26 2.55554 0.00117 0.00000 0.00350 0.00351 2.55905 D27 0.54965 0.00014 0.00000 0.00042 0.00043 0.55008 D28 -0.01723 -0.00011 0.00000 -0.00033 -0.00033 -0.01755 D29 -3.13501 -0.00143 0.00000 -0.00428 -0.00429 -3.13930 D30 3.06310 0.00162 0.00000 0.00485 0.00488 3.06798 D31 -0.05469 0.00030 0.00000 0.00090 0.00092 -0.05377 D32 2.49657 -0.00007 0.00000 -0.00020 -0.00021 2.49637 D33 -1.64943 0.00055 0.00000 0.00165 0.00165 -1.64777 D34 0.36509 0.00043 0.00000 0.00128 0.00128 0.36637 D35 -0.58741 -0.00174 0.00000 -0.00520 -0.00522 -0.59263 D36 1.54977 -0.00112 0.00000 -0.00335 -0.00336 1.54642 D37 -2.71890 -0.00125 0.00000 -0.00372 -0.00373 -2.72263 D38 0.73644 0.00131 0.00000 0.00391 0.00394 0.74039 D39 -1.34285 0.00053 0.00000 0.00159 0.00161 -1.34125 D40 2.92068 0.00000 0.00000 0.00000 0.00002 2.92071 D41 -2.38274 0.00006 0.00000 0.00017 0.00019 -2.38255 D42 1.82115 -0.00072 0.00000 -0.00215 -0.00214 1.81900 D43 -0.19850 -0.00125 0.00000 -0.00374 -0.00373 -0.20223 Item Value Threshold Converged? Maximum Force 0.016727 0.000450 NO RMS Force 0.003609 0.000300 NO Maximum Displacement 0.052939 0.001800 NO RMS Displacement 0.017910 0.001200 NO Predicted change in Energy=-4.223166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685175 -1.281626 -0.078235 2 1 0 1.062179 -1.528203 -1.089274 3 1 0 1.012217 -2.112059 0.573425 4 6 0 -0.848254 -1.224743 -0.115211 5 1 0 -1.264711 -1.977541 0.575829 6 1 0 -1.180827 -1.531506 -1.128805 7 6 0 -0.614047 1.297100 -0.246457 8 1 0 -1.127756 2.157773 -0.659463 9 6 0 0.702622 1.224535 -0.163421 10 1 0 1.361222 2.010190 -0.515282 11 6 0 1.348045 0.009611 0.413303 12 1 0 1.240598 0.064072 1.520820 13 6 0 -1.477255 0.148869 0.166963 14 1 0 -1.707163 0.237338 1.249223 15 1 0 -2.453329 0.208112 -0.352186 16 1 0 2.435029 -0.019585 0.222030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106857 0.000000 3 H 1.105095 1.762938 0.000000 4 C 1.534928 2.165789 2.173223 0.000000 5 H 2.171210 2.896358 2.280899 1.103485 0.000000 6 H 2.155945 2.243357 2.836207 1.109992 1.764019 7 C 2.892422 3.391521 3.865140 2.536093 3.438429 8 H 3.931159 4.308942 4.932642 3.437404 4.318047 9 C 2.507670 2.926441 3.430984 2.899397 3.830168 10 H 3.388820 3.597099 4.277852 3.937845 4.897759 11 C 1.532416 2.168947 2.154043 2.574234 3.286591 12 H 2.162493 3.062640 2.384378 2.949736 3.367160 13 C 2.604331 3.292329 3.387399 1.536904 2.175768 14 H 3.129326 4.031745 3.656692 2.176485 2.356887 15 H 3.484906 3.989597 4.271996 2.164600 2.655391 16 H 2.178279 2.424906 2.554667 3.513699 4.200815 6 7 8 9 10 6 H 0.000000 7 C 3.016752 0.000000 8 H 3.719392 1.084080 0.000000 9 C 3.474926 1.321279 2.113593 0.000000 10 H 4.402503 2.117180 2.497515 1.083888 0.000000 11 C 3.338912 2.437769 3.448916 1.491718 2.205620 12 H 3.928063 2.843121 3.840093 2.114891 2.819155 13 C 2.142556 1.494817 2.200187 2.453176 3.462213 14 H 3.010126 2.134258 2.768911 2.962632 3.958721 15 H 2.290997 2.140101 2.377550 3.320960 4.221952 16 H 4.145489 3.354103 4.267476 2.167404 2.411778 11 12 13 14 15 11 C 0.000000 12 H 1.114049 0.000000 13 C 2.839435 3.037572 0.000000 14 H 3.175676 2.965313 1.109943 0.000000 15 H 3.882759 4.144152 1.107134 1.766954 0.000000 16 H 1.104071 1.766499 3.916296 4.275382 4.927232 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 0.878684 -1.133483 -0.197507 2 1 0 1.208019 -1.283895 -1.243474 3 1 0 1.362917 -1.936857 0.386740 4 6 0 -0.646797 -1.287433 -0.125312 5 1 0 -0.904625 -2.118275 0.553589 6 1 0 -1.010607 -1.595287 -1.127784 7 6 0 -0.765110 1.245833 -0.143628 8 1 0 -1.419817 2.043551 -0.475642 9 6 0 0.551806 1.352440 -0.155732 10 1 0 1.070064 2.235300 -0.511793 11 6 0 1.396745 0.215630 0.312206 12 1 0 1.366906 0.209191 1.425836 13 6 0 -1.432015 -0.026605 0.269427 14 1 0 -1.589336 -0.015265 1.368106 15 1 0 -2.443571 -0.081447 -0.177220 16 1 0 2.460169 0.344704 0.044918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6433764 4.6196655 2.5752176 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 146.6617022147 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.000618 0.000003 -0.023261 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.626819373821E-03 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.001373502 -0.002149026 0.000047058 2 1 0.000347686 0.000873643 -0.000471607 3 1 -0.000032033 -0.001631585 0.000121810 4 6 -0.001787693 -0.001726534 -0.005566133 5 1 -0.000760987 0.000481585 0.001417673 6 1 0.000220820 -0.001773387 -0.000078695 7 6 -0.019144713 0.001780258 -0.006590598 8 1 -0.001653898 0.001875095 0.000461329 9 6 0.020349041 0.001964398 -0.002370230 10 1 0.001472663 0.001731695 0.001256755 11 6 0.003242595 -0.001643295 0.007095198 12 1 0.001215749 -0.000102902 0.000758555 13 6 -0.004345757 -0.000366871 0.004393925 14 1 0.000613163 0.000438291 0.000669015 15 1 -0.001422936 -0.000117671 0.000367438 16 1 0.000312796 0.000366305 -0.001511494 ------------------------------------------------------------------- Cartesian Forces: Max 0.020349041 RMS 0.004593975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022999893 RMS 0.002838016 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 22 16 ITU= 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00930327 RMS(Int)= 0.00000994 Iteration 2 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09166 0.00035 0.00000 0.00077 0.00077 2.09243 R2 2.08833 0.00129 0.00000 0.00280 0.00280 2.09113 R3 2.90059 0.00545 0.00000 0.01186 0.01185 2.91245 R4 2.89585 0.00467 0.00000 0.01016 0.01016 2.90601 R5 2.08528 0.00085 0.00000 0.00184 0.00184 2.08712 R6 2.09758 0.00050 0.00000 0.00108 0.00108 2.09866 R7 2.90433 0.00451 0.00000 0.00980 0.00979 2.91412 R8 2.04861 0.00210 0.00000 0.00456 0.00456 2.05317 R9 2.49686 0.02300 0.00000 0.05000 0.05001 2.54686 R10 2.82479 0.00460 0.00000 0.01000 0.01000 2.83480 R11 2.04825 0.00174 0.00000 0.00379 0.00379 2.05204 R12 2.81894 0.00533 0.00000 0.01159 0.01160 2.83054 R13 2.10525 0.00063 0.00000 0.00137 0.00137 2.10662 R14 2.08639 0.00056 0.00000 0.00122 0.00122 2.08761 R15 2.09749 0.00056 0.00000 0.00122 0.00122 2.09871 R16 2.09218 0.00108 0.00000 0.00234 0.00234 2.09452 A1 1.84464 0.00042 0.00000 0.00090 0.00090 1.84554 A2 1.90342 -0.00041 0.00000 -0.00088 -0.00088 1.90254 A3 1.91067 -0.00086 0.00000 -0.00188 -0.00188 1.90879 A4 1.91527 -0.00121 0.00000 -0.00264 -0.00263 1.91264 A5 1.89234 -0.00056 0.00000 -0.00122 -0.00121 1.89113 A6 1.99176 0.00248 0.00000 0.00538 0.00538 1.99714 A7 1.91417 -0.00099 0.00000 -0.00216 -0.00215 1.91202 A8 1.88713 -0.00007 0.00000 -0.00015 -0.00016 1.88697 A9 2.02368 0.00179 0.00000 0.00389 0.00387 2.02756 A10 1.84443 0.00017 0.00000 0.00037 0.00037 1.84481 A11 1.91802 -0.00119 0.00000 -0.00260 -0.00259 1.91543 A12 1.86715 0.00023 0.00000 0.00050 0.00050 1.86765 A13 2.14095 0.00136 0.00000 0.00295 0.00294 2.14389 A14 2.02814 0.00000 0.00000 0.00000 -0.00001 2.02813 A15 2.11284 -0.00132 0.00000 -0.00287 -0.00286 2.10998 A16 2.14754 0.00147 0.00000 0.00320 0.00319 2.15073 A17 2.09461 -0.00178 0.00000 -0.00387 -0.00386 2.09076 A18 2.04087 0.00031 0.00000 0.00068 0.00068 2.04155 A19 1.95530 -0.00125 0.00000 -0.00271 -0.00271 1.95259 A20 1.89479 0.00009 0.00000 0.00021 0.00021 1.89499 A21 1.92625 0.00085 0.00000 0.00184 0.00184 1.92809 A22 1.87843 0.00126 0.00000 0.00273 0.00273 1.88116 A23 1.96117 -0.00067 0.00000 -0.00146 -0.00146 1.95970 A24 1.84261 -0.00017 0.00000 -0.00037 -0.00037 1.84223 A25 1.98167 -0.00090 0.00000 -0.00195 -0.00195 1.97972 A26 1.91243 0.00023 0.00000 0.00050 0.00050 1.91294 A27 1.89922 0.00046 0.00000 0.00100 0.00100 1.90022 A28 1.90505 0.00048 0.00000 0.00104 0.00104 1.90609 A29 1.91593 -0.00002 0.00000 -0.00004 -0.00004 1.91589 A30 1.84454 -0.00021 0.00000 -0.00045 -0.00046 1.84408 D1 2.08619 0.00066 0.00000 0.00142 0.00143 2.08761 D2 0.08304 0.00101 0.00000 0.00220 0.00220 0.08524 D3 -2.01252 -0.00041 0.00000 -0.00090 -0.00090 -2.01342 D4 0.07320 0.00105 0.00000 0.00229 0.00229 0.07549 D5 -1.92994 0.00141 0.00000 0.00307 0.00306 -1.92688 D6 2.25768 -0.00001 0.00000 -0.00003 -0.00004 2.25764 D7 -2.05444 0.00096 0.00000 0.00208 0.00208 -2.05236 D8 2.22560 0.00131 0.00000 0.00285 0.00285 2.22845 D9 0.13004 -0.00011 0.00000 -0.00025 -0.00025 0.12979 D10 1.39902 -0.00048 0.00000 -0.00104 -0.00104 1.39798 D11 -2.81217 0.00038 0.00000 0.00083 0.00083 -2.81135 D12 -0.80047 0.00069 0.00000 0.00151 0.00150 -0.79897 D13 -2.87979 -0.00075 0.00000 -0.00163 -0.00163 -2.88142 D14 -0.80780 0.00011 0.00000 0.00024 0.00024 -0.80756 D15 1.20391 0.00042 0.00000 0.00092 0.00092 1.20482 D16 -0.73958 -0.00104 0.00000 -0.00226 -0.00227 -0.74185 D17 1.33241 -0.00018 0.00000 -0.00039 -0.00039 1.33201 D18 -2.93907 0.00013 0.00000 0.00028 0.00028 -2.93879 D19 0.51717 0.00166 0.00000 0.00360 0.00360 0.52077 D20 -1.61779 0.00149 0.00000 0.00324 0.00324 -1.61455 D21 2.65642 0.00136 0.00000 0.00295 0.00295 2.65938 D22 2.69968 0.00069 0.00000 0.00150 0.00150 2.70118 D23 0.56472 0.00053 0.00000 0.00114 0.00114 0.56586 D24 -1.44425 0.00040 0.00000 0.00086 0.00086 -1.44340 D25 -1.58918 0.00042 0.00000 0.00092 0.00092 -1.58826 D26 2.55905 0.00026 0.00000 0.00056 0.00056 2.55961 D27 0.55008 0.00013 0.00000 0.00027 0.00027 0.55035 D28 -0.01755 -0.00028 0.00000 -0.00061 -0.00061 -0.01816 D29 -3.13930 -0.00062 0.00000 -0.00135 -0.00135 -3.14065 D30 3.06798 0.00050 0.00000 0.00109 0.00109 3.06907 D31 -0.05377 0.00016 0.00000 0.00035 0.00035 -0.05342 D32 2.49637 0.00043 0.00000 0.00092 0.00093 2.49729 D33 -1.64777 0.00046 0.00000 0.00099 0.00099 -1.64678 D34 0.36637 0.00047 0.00000 0.00101 0.00101 0.36738 D35 -0.59263 -0.00035 0.00000 -0.00077 -0.00077 -0.59340 D36 1.54642 -0.00032 0.00000 -0.00070 -0.00070 1.54572 D37 -2.72263 -0.00031 0.00000 -0.00068 -0.00068 -2.72331 D38 0.74039 -0.00051 0.00000 -0.00111 -0.00112 0.73927 D39 -1.34125 -0.00070 0.00000 -0.00151 -0.00152 -1.34276 D40 2.92071 -0.00088 0.00000 -0.00192 -0.00192 2.91879 D41 -2.38255 -0.00085 0.00000 -0.00184 -0.00185 -2.38440 D42 1.81900 -0.00103 0.00000 -0.00225 -0.00225 1.81676 D43 -0.20223 -0.00122 0.00000 -0.00265 -0.00265 -0.20488 Item Value Threshold Converged? Maximum Force 0.023000 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.033114 0.001800 NO RMS Displacement 0.009300 0.001200 NO Predicted change in Energy=-1.320131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687937 -1.283144 -0.078133 2 1 0 1.065128 -1.529149 -1.089689 3 1 0 1.012217 -2.116247 0.574012 4 6 0 -0.851734 -1.226325 -0.116609 5 1 0 -1.266815 -1.979969 0.575892 6 1 0 -1.183437 -1.534923 -1.130556 7 6 0 -0.626556 1.303409 -0.249863 8 1 0 -1.144581 2.164468 -0.663011 9 6 0 0.716500 1.230112 -0.164796 10 1 0 1.378745 2.015647 -0.516261 11 6 0 1.359826 0.008678 0.416409 12 1 0 1.253326 0.062480 1.524780 13 6 0 -1.488877 0.148982 0.167311 14 1 0 -1.718309 0.236891 1.250379 15 1 0 -2.466905 0.204963 -0.351163 16 1 0 2.447278 -0.023536 0.224559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107265 0.000000 3 H 1.106577 1.765046 0.000000 4 C 1.541200 2.170932 2.177897 0.000000 5 H 2.175861 2.900923 2.283103 1.104459 0.000000 6 H 2.161719 2.248944 2.839787 1.110562 1.765498 7 C 2.906482 3.404480 3.880515 2.543229 3.445631 8 H 3.947940 4.325236 4.950407 3.446997 4.327375 9 C 2.514912 2.930954 3.439681 2.914749 3.845358 10 H 3.398704 3.604547 4.289008 3.955394 4.914950 11 C 1.537793 2.172576 2.158930 2.588501 3.298392 12 H 2.167879 3.066619 2.389340 2.964196 3.379807 13 C 2.617202 3.304408 3.398844 1.542086 2.179147 14 H 3.140935 4.042566 3.667493 2.181882 2.360773 15 H 3.498862 4.003476 4.283486 2.170801 2.659619 16 H 2.184837 2.429909 2.561437 3.527971 4.212547 6 7 8 9 10 6 H 0.000000 7 C 3.023552 0.000000 8 H 3.729021 1.086492 0.000000 9 C 3.491114 1.347742 2.141229 0.000000 10 H 4.421389 2.144640 2.531966 1.085892 0.000000 11 C 3.353206 2.462917 3.476296 1.497855 2.213178 12 H 3.942122 2.867616 3.867136 2.122785 2.827798 13 C 2.147857 1.500111 2.206843 2.478472 3.489264 14 H 3.015670 2.140119 2.775928 2.986220 3.984562 15 H 2.298248 2.145630 2.384418 3.349587 4.253805 16 H 4.159654 3.381466 4.298440 2.172285 2.418439 11 12 13 14 15 11 C 0.000000 12 H 1.114775 0.000000 13 C 2.863012 3.061026 0.000000 14 H 3.197265 2.989370 1.110587 0.000000 15 H 3.907884 4.168883 1.108372 1.768149 0.000000 16 H 1.104715 1.767341 3.940349 4.297935 4.953066 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 0.836439 -1.168986 -0.198767 2 1 0 1.159239 -1.330716 -1.245514 3 1 0 1.286655 -1.994136 0.385138 4 6 0 -0.700171 -1.263749 -0.127007 5 1 0 -0.988472 -2.085179 0.552674 6 1 0 -1.075207 -1.558022 -1.130052 7 6 0 -0.729053 1.279258 -0.144208 8 1 0 -1.356500 2.102236 -0.475086 9 6 0 0.617435 1.336019 -0.156727 10 1 0 1.173366 2.198421 -0.512203 11 6 0 1.416293 0.159729 0.314161 12 1 0 1.387805 0.152955 1.428551 13 6 0 -1.443339 0.027339 0.271518 14 1 0 -1.599003 0.043390 1.371024 15 1 0 -2.458048 0.009054 -0.174036 16 1 0 2.484544 0.244345 0.045690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959869 4.5687350 2.5465901 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 146.1964456200 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.000341 -0.000160 0.019599 Ang= -2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.100042753900E-02 A.U. after 10 cycles NFock= 9 Conv=0.40D-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 -0.000453409 0.000304071 0.001078602 2 1 -0.000029931 0.001117574 0.000049009 3 1 -0.000418077 -0.000688753 -0.000409796 4 6 0.000302107 0.000784911 -0.004581474 5 1 -0.000335895 0.001049237 0.000976474 6 1 0.000635124 -0.001292516 0.000544631 7 6 0.012966336 -0.002871189 -0.003253784 8 1 0.000869868 -0.000163065 0.001392135 9 6 -0.012287566 0.000215624 -0.002679769 10 1 -0.001227490 0.000091861 0.001849030 11 6 -0.002034125 0.000301460 0.004047243 12 1 0.000897059 0.000028073 -0.000284397 13 6 0.000895730 0.000702587 0.002385763 14 1 0.001082777 0.000380420 -0.000093261 15 1 -0.000293675 -0.000216512 0.000612357 16 1 -0.000568832 0.000256219 -0.001632763 ------------------------------------------------------------------- Cartesian Forces: Max 0.012966336 RMS 0.002943785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014006199 RMS 0.001642033 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 23 16 ITU= 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00826158 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09243 -0.00030 0.00000 -0.00108 -0.00108 2.09135 R2 2.09113 0.00015 0.00000 0.00055 0.00055 2.09168 R3 2.91245 -0.00208 0.00000 -0.00743 -0.00744 2.90501 R4 2.90601 -0.00079 0.00000 -0.00282 -0.00283 2.90318 R5 2.08712 0.00002 0.00000 0.00008 0.00008 2.08721 R6 2.09866 -0.00033 0.00000 -0.00117 -0.00117 2.09749 R7 2.91412 -0.00093 0.00000 -0.00333 -0.00333 2.91079 R8 2.05317 -0.00107 0.00000 -0.00383 -0.00383 2.04934 R9 2.54686 -0.01401 0.00000 -0.05000 -0.04999 2.49687 R10 2.83480 -0.00090 0.00000 -0.00322 -0.00321 2.83159 R11 2.05204 -0.00128 0.00000 -0.00457 -0.00457 2.04747 R12 2.83054 -0.00066 0.00000 -0.00237 -0.00237 2.82817 R13 2.10662 -0.00037 0.00000 -0.00131 -0.00131 2.10531 R14 2.08761 -0.00028 0.00000 -0.00101 -0.00101 2.08660 R15 2.09871 -0.00028 0.00000 -0.00102 -0.00102 2.09769 R16 2.09452 -0.00004 0.00000 -0.00014 -0.00014 2.09438 A1 1.84554 0.00001 0.00000 0.00002 0.00002 1.84556 A2 1.90254 0.00010 0.00000 0.00036 0.00036 1.90290 A3 1.90879 0.00009 0.00000 0.00034 0.00034 1.90913 A4 1.91264 0.00021 0.00000 0.00074 0.00075 1.91339 A5 1.89113 0.00053 0.00000 0.00190 0.00190 1.89302 A6 1.99714 -0.00087 0.00000 -0.00312 -0.00313 1.99401 A7 1.91202 0.00063 0.00000 0.00226 0.00225 1.91427 A8 1.88697 0.00030 0.00000 0.00107 0.00107 1.88804 A9 2.02756 -0.00177 0.00000 -0.00632 -0.00632 2.02124 A10 1.84481 -0.00022 0.00000 -0.00078 -0.00079 1.84402 A11 1.91543 -0.00012 0.00000 -0.00044 -0.00044 1.91498 A12 1.86765 0.00133 0.00000 0.00474 0.00474 1.87240 A13 2.14389 -0.00106 0.00000 -0.00379 -0.00380 2.14009 A14 2.02813 -0.00011 0.00000 -0.00038 -0.00038 2.02775 A15 2.10998 0.00124 0.00000 0.00442 0.00442 2.11440 A16 2.15073 -0.00092 0.00000 -0.00330 -0.00330 2.14743 A17 2.09076 0.00082 0.00000 0.00292 0.00292 2.09368 A18 2.04155 0.00012 0.00000 0.00044 0.00044 2.04198 A19 1.95259 -0.00034 0.00000 -0.00121 -0.00121 1.95137 A20 1.89499 0.00063 0.00000 0.00223 0.00224 1.89723 A21 1.92809 -0.00028 0.00000 -0.00101 -0.00102 1.92708 A22 1.88116 0.00033 0.00000 0.00117 0.00116 1.88233 A23 1.95970 -0.00040 0.00000 -0.00144 -0.00144 1.95827 A24 1.84223 0.00016 0.00000 0.00059 0.00059 1.84282 A25 1.97972 -0.00008 0.00000 -0.00030 -0.00029 1.97943 A26 1.91294 0.00058 0.00000 0.00207 0.00208 1.91501 A27 1.90022 -0.00045 0.00000 -0.00161 -0.00162 1.89860 A28 1.90609 -0.00040 0.00000 -0.00143 -0.00144 1.90465 A29 1.91589 0.00028 0.00000 0.00101 0.00101 1.91689 A30 1.84408 0.00009 0.00000 0.00032 0.00032 1.84440 D1 2.08761 0.00115 0.00000 0.00411 0.00411 2.09172 D2 0.08524 0.00092 0.00000 0.00328 0.00328 0.08852 D3 -2.01342 0.00014 0.00000 0.00051 0.00052 -2.01291 D4 0.07549 0.00097 0.00000 0.00348 0.00348 0.07897 D5 -1.92688 0.00074 0.00000 0.00264 0.00264 -1.92424 D6 2.25764 -0.00003 0.00000 -0.00012 -0.00012 2.25752 D7 -2.05236 0.00074 0.00000 0.00263 0.00263 -2.04973 D8 2.22845 0.00050 0.00000 0.00180 0.00180 2.23025 D9 0.12979 -0.00027 0.00000 -0.00096 -0.00096 0.12882 D10 1.39798 -0.00053 0.00000 -0.00188 -0.00187 1.39610 D11 -2.81135 0.00008 0.00000 0.00027 0.00027 -2.81108 D12 -0.79897 0.00048 0.00000 0.00170 0.00170 -0.79727 D13 -2.88142 -0.00018 0.00000 -0.00065 -0.00065 -2.88206 D14 -0.80756 0.00042 0.00000 0.00150 0.00150 -0.80606 D15 1.20482 0.00082 0.00000 0.00292 0.00293 1.20775 D16 -0.74185 -0.00011 0.00000 -0.00040 -0.00039 -0.74224 D17 1.33201 0.00049 0.00000 0.00175 0.00175 1.33377 D18 -2.93879 0.00089 0.00000 0.00318 0.00318 -2.93561 D19 0.52077 0.00057 0.00000 0.00202 0.00201 0.52277 D20 -1.61455 0.00071 0.00000 0.00254 0.00253 -1.61202 D21 2.65938 0.00054 0.00000 0.00193 0.00192 2.66129 D22 2.70118 -0.00006 0.00000 -0.00022 -0.00022 2.70097 D23 0.56586 0.00009 0.00000 0.00031 0.00031 0.56617 D24 -1.44340 -0.00009 0.00000 -0.00031 -0.00030 -1.44370 D25 -1.58826 0.00033 0.00000 0.00116 0.00117 -1.58709 D26 2.55961 0.00047 0.00000 0.00169 0.00169 2.56130 D27 0.55035 0.00030 0.00000 0.00107 0.00108 0.55143 D28 -0.01816 -0.00024 0.00000 -0.00087 -0.00087 -0.01903 D29 -3.14065 -0.00138 0.00000 -0.00492 -0.00492 3.13761 D30 3.06907 0.00137 0.00000 0.00491 0.00490 3.07398 D31 -0.05342 0.00024 0.00000 0.00085 0.00085 -0.05257 D32 2.49729 -0.00014 0.00000 -0.00048 -0.00049 2.49681 D33 -1.64678 0.00026 0.00000 0.00093 0.00093 -1.64584 D34 0.36738 0.00030 0.00000 0.00107 0.00107 0.36845 D35 -0.59340 -0.00162 0.00000 -0.00578 -0.00579 -0.59919 D36 1.54572 -0.00122 0.00000 -0.00436 -0.00437 1.54135 D37 -2.72331 -0.00118 0.00000 -0.00422 -0.00423 -2.72755 D38 0.73927 0.00097 0.00000 0.00346 0.00347 0.74274 D39 -1.34276 0.00019 0.00000 0.00068 0.00069 -1.34207 D40 2.91879 0.00002 0.00000 0.00005 0.00006 2.91885 D41 -2.38440 -0.00009 0.00000 -0.00031 -0.00031 -2.38470 D42 1.81676 -0.00086 0.00000 -0.00308 -0.00308 1.81367 D43 -0.20488 -0.00104 0.00000 -0.00371 -0.00371 -0.20859 Item Value Threshold Converged? Maximum Force 0.014006 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.033495 0.001800 NO RMS Displacement 0.008266 0.001200 NO Predicted change in Energy=-1.501913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685358 -1.282926 -0.078683 2 1 0 1.063751 -1.526521 -1.089746 3 1 0 1.010774 -2.116588 0.572678 4 6 0 -0.850403 -1.227599 -0.118173 5 1 0 -1.267635 -1.979382 0.575126 6 1 0 -1.182114 -1.537543 -1.131029 7 6 0 -0.613157 1.297950 -0.250039 8 1 0 -1.127098 2.159938 -0.661017 9 6 0 0.703540 1.227095 -0.165862 10 1 0 1.361020 2.014097 -0.515521 11 6 0 1.350760 0.010042 0.416980 12 1 0 1.244948 0.064332 1.524696 13 6 0 -1.479426 0.149007 0.167986 14 1 0 -1.706062 0.239489 1.250880 15 1 0 -2.458065 0.208528 -0.348783 16 1 0 2.437552 -0.017580 0.223768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106692 0.000000 3 H 1.106869 1.764834 0.000000 4 C 1.537265 2.167324 2.175214 0.000000 5 H 2.174097 2.900386 2.282537 1.104501 0.000000 6 H 2.158636 2.246271 2.836665 1.109943 1.764512 7 C 2.894205 3.390393 3.869507 2.540093 3.442403 8 H 3.934135 4.309711 4.937729 3.441896 4.322241 9 C 2.511601 2.926725 3.438030 2.905605 3.836155 10 H 3.393774 3.599177 4.285954 3.944220 4.903795 11 C 1.536297 2.171088 2.159256 2.581330 3.292234 12 H 2.167734 3.065771 2.391148 2.959494 3.375132 13 C 2.607214 3.295001 3.390839 1.540325 2.177305 14 H 3.131193 4.033508 3.659542 2.181469 2.360561 15 H 3.489770 3.995323 4.276458 2.167998 2.656630 16 H 2.182376 2.426840 2.561888 3.520188 4.207200 6 7 8 9 10 6 H 0.000000 7 C 3.023222 0.000000 8 H 3.727640 1.084464 0.000000 9 C 3.482881 1.321286 2.113435 0.000000 10 H 4.411408 2.116771 2.496631 1.083472 0.000000 11 C 3.347656 2.441432 3.453101 1.496602 2.210407 12 H 3.938211 2.850272 3.846493 2.122058 2.824455 13 C 2.149485 1.498411 2.203458 2.457452 3.466103 14 H 3.017591 2.137180 2.771042 2.964575 3.959343 15 H 2.299722 2.144825 2.382638 3.326662 4.227681 16 H 4.153040 3.355881 4.269796 2.169752 2.415198 11 12 13 14 15 11 C 0.000000 12 H 1.114082 0.000000 13 C 2.844514 3.044675 0.000000 14 H 3.176821 2.968857 1.110050 0.000000 15 H 3.890107 4.152472 1.108300 1.767878 0.000000 16 H 1.104179 1.766756 3.920915 4.276749 4.934167 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 0.823421 -1.175534 -0.198427 2 1 0 1.145374 -1.338293 -1.244670 3 1 0 1.267736 -2.004642 0.384945 4 6 0 -0.709992 -1.257837 -0.127334 5 1 0 -1.007452 -2.074636 0.554046 6 1 0 -1.087825 -1.550849 -1.129013 7 6 0 -0.704092 1.282181 -0.145874 8 1 0 -1.320288 2.111619 -0.475111 9 6 0 0.616373 1.327189 -0.157896 10 1 0 1.174981 2.185389 -0.511961 11 6 0 1.408675 0.148875 0.315018 12 1 0 1.381185 0.143657 1.428749 13 6 0 -1.433507 0.041916 0.272375 14 1 0 -1.586025 0.062873 1.371697 15 1 0 -2.449312 0.035643 -0.170828 16 1 0 2.476359 0.228500 0.044977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6267530 4.6046021 2.5677070 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 146.5182108439 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000371 -0.000086 0.004403 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.862556823591E-03 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 0.001203167 -0.000941987 0.001211934 2 1 0.000295943 0.000933269 -0.000312092 3 1 -0.000233286 -0.000638691 -0.000419032 4 6 -0.001171866 0.000034379 -0.004145194 5 1 -0.000414336 0.000839412 0.001012965 6 1 0.000277370 -0.001195869 0.000232321 7 6 -0.020302123 0.000161460 -0.005528493 8 1 -0.001645552 0.001449649 0.000356319 9 6 0.020848996 -0.000837702 -0.000405876 10 1 0.001659403 0.001480182 0.001174051 11 6 0.000840486 -0.001103355 0.004806132 12 1 0.000889408 -0.000027596 0.000051589 13 6 -0.002543129 -0.000448184 0.002570370 14 1 0.000896971 0.000206204 0.000260112 15 1 -0.000556870 -0.000085798 0.000627336 16 1 -0.000044582 0.000174627 -0.001492442 ------------------------------------------------------------------- Cartesian Forces: Max 0.020848996 RMS 0.004472297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022252895 RMS 0.002535020 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 8 9 10 11 12 13 14 15 24 16 ITU= 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00809794 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09135 0.00018 0.00000 0.00041 0.00041 2.09175 R2 2.09168 0.00017 0.00000 0.00037 0.00037 2.09205 R3 2.90501 0.00340 0.00000 0.00764 0.00764 2.91265 R4 2.90318 0.00157 0.00000 0.00352 0.00352 2.90670 R5 2.08721 0.00022 0.00000 0.00050 0.00050 2.08770 R6 2.09749 0.00004 0.00000 0.00009 0.00009 2.09758 R7 2.91079 0.00164 0.00000 0.00368 0.00367 2.91447 R8 2.04934 0.00180 0.00000 0.00404 0.00404 2.05338 R9 2.49687 0.02225 0.00000 0.05000 0.05000 2.54687 R10 2.83159 0.00148 0.00000 0.00333 0.00333 2.83492 R11 2.04747 0.00170 0.00000 0.00383 0.00383 2.05129 R12 2.82817 0.00169 0.00000 0.00380 0.00380 2.83197 R13 2.10531 -0.00003 0.00000 -0.00008 -0.00008 2.10523 R14 2.08660 0.00021 0.00000 0.00048 0.00048 2.08707 R15 2.09769 0.00009 0.00000 0.00020 0.00020 2.09789 R16 2.09438 0.00019 0.00000 0.00044 0.00044 2.09482 A1 1.84556 0.00039 0.00000 0.00088 0.00088 1.84644 A2 1.90290 -0.00023 0.00000 -0.00052 -0.00051 1.90239 A3 1.90913 -0.00083 0.00000 -0.00186 -0.00186 1.90727 A4 1.91339 -0.00105 0.00000 -0.00235 -0.00235 1.91104 A5 1.89302 -0.00052 0.00000 -0.00118 -0.00118 1.89185 A6 1.99401 0.00211 0.00000 0.00475 0.00475 1.99876 A7 1.91427 -0.00109 0.00000 -0.00245 -0.00245 1.91183 A8 1.88804 -0.00006 0.00000 -0.00014 -0.00015 1.88790 A9 2.02124 0.00202 0.00000 0.00454 0.00454 2.02578 A10 1.84402 0.00031 0.00000 0.00070 0.00069 1.84471 A11 1.91498 -0.00117 0.00000 -0.00263 -0.00262 1.91236 A12 1.87240 -0.00009 0.00000 -0.00021 -0.00021 1.87219 A13 2.14009 0.00174 0.00000 0.00391 0.00391 2.14400 A14 2.02775 0.00004 0.00000 0.00008 0.00008 2.02783 A15 2.11440 -0.00175 0.00000 -0.00393 -0.00393 2.11047 A16 2.14743 0.00168 0.00000 0.00376 0.00376 2.15119 A17 2.09368 -0.00163 0.00000 -0.00367 -0.00367 2.09001 A18 2.04198 -0.00004 0.00000 -0.00009 -0.00009 2.04189 A19 1.95137 -0.00082 0.00000 -0.00185 -0.00185 1.94953 A20 1.89723 -0.00001 0.00000 -0.00001 -0.00002 1.89722 A21 1.92708 0.00055 0.00000 0.00123 0.00123 1.92831 A22 1.88233 0.00099 0.00000 0.00223 0.00223 1.88456 A23 1.95827 -0.00066 0.00000 -0.00148 -0.00148 1.95678 A24 1.84282 0.00003 0.00000 0.00007 0.00007 1.84289 A25 1.97943 -0.00074 0.00000 -0.00166 -0.00167 1.97777 A26 1.91501 -0.00004 0.00000 -0.00009 -0.00009 1.91492 A27 1.89860 0.00051 0.00000 0.00115 0.00116 1.89976 A28 1.90465 0.00049 0.00000 0.00110 0.00110 1.90575 A29 1.91689 -0.00011 0.00000 -0.00024 -0.00024 1.91666 A30 1.84440 -0.00007 0.00000 -0.00016 -0.00016 1.84425 D1 2.09172 0.00064 0.00000 0.00145 0.00145 2.09317 D2 0.08852 0.00089 0.00000 0.00199 0.00199 0.09051 D3 -2.01291 -0.00029 0.00000 -0.00065 -0.00066 -2.01356 D4 0.07897 0.00088 0.00000 0.00198 0.00198 0.08094 D5 -1.92424 0.00112 0.00000 0.00252 0.00252 -1.92172 D6 2.25752 -0.00005 0.00000 -0.00012 -0.00012 2.25740 D7 -2.04973 0.00087 0.00000 0.00195 0.00196 -2.04777 D8 2.23025 0.00111 0.00000 0.00250 0.00250 2.23275 D9 0.12882 -0.00006 0.00000 -0.00014 -0.00014 0.12868 D10 1.39610 -0.00045 0.00000 -0.00102 -0.00102 1.39508 D11 -2.81108 0.00027 0.00000 0.00061 0.00060 -2.81047 D12 -0.79727 0.00061 0.00000 0.00136 0.00136 -0.79591 D13 -2.88206 -0.00071 0.00000 -0.00161 -0.00161 -2.88367 D14 -0.80606 0.00001 0.00000 0.00002 0.00002 -0.80604 D15 1.20775 0.00034 0.00000 0.00077 0.00078 1.20853 D16 -0.74224 -0.00102 0.00000 -0.00228 -0.00228 -0.74452 D17 1.33377 -0.00029 0.00000 -0.00066 -0.00066 1.33311 D18 -2.93561 0.00004 0.00000 0.00010 0.00010 -2.93551 D19 0.52277 0.00152 0.00000 0.00340 0.00341 0.52618 D20 -1.61202 0.00143 0.00000 0.00322 0.00322 -1.60880 D21 2.66129 0.00125 0.00000 0.00281 0.00281 2.66411 D22 2.70097 0.00062 0.00000 0.00140 0.00140 2.70236 D23 0.56617 0.00054 0.00000 0.00121 0.00121 0.56738 D24 -1.44370 0.00036 0.00000 0.00080 0.00080 -1.44290 D25 -1.58709 0.00035 0.00000 0.00078 0.00078 -1.58631 D26 2.56130 0.00026 0.00000 0.00059 0.00059 2.56189 D27 0.55143 0.00008 0.00000 0.00019 0.00019 0.55162 D28 -0.01903 -0.00021 0.00000 -0.00047 -0.00047 -0.01950 D29 3.13761 -0.00038 0.00000 -0.00085 -0.00085 3.13676 D30 3.07398 0.00043 0.00000 0.00097 0.00097 3.07495 D31 -0.05257 0.00026 0.00000 0.00059 0.00059 -0.05198 D32 2.49681 0.00048 0.00000 0.00109 0.00109 2.49790 D33 -1.64584 0.00028 0.00000 0.00063 0.00063 -1.64521 D34 0.36845 0.00041 0.00000 0.00093 0.00093 0.36938 D35 -0.59919 -0.00017 0.00000 -0.00038 -0.00037 -0.59956 D36 1.54135 -0.00037 0.00000 -0.00083 -0.00083 1.54052 D37 -2.72755 -0.00024 0.00000 -0.00054 -0.00053 -2.72808 D38 0.74274 -0.00056 0.00000 -0.00125 -0.00126 0.74148 D39 -1.34207 -0.00070 0.00000 -0.00156 -0.00157 -1.34364 D40 2.91885 -0.00097 0.00000 -0.00219 -0.00219 2.91666 D41 -2.38470 -0.00073 0.00000 -0.00164 -0.00165 -2.38635 D42 1.81367 -0.00087 0.00000 -0.00196 -0.00196 1.81172 D43 -0.20859 -0.00115 0.00000 -0.00258 -0.00258 -0.21117 Item Value Threshold Converged? Maximum Force 0.022253 0.000450 NO RMS Force 0.002535 0.000300 NO Maximum Displacement 0.034057 0.001800 NO RMS Displacement 0.008096 0.001200 NO Predicted change in Energy=-1.346192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687321 -1.282172 -0.078299 2 1 0 1.065997 -1.525291 -1.089606 3 1 0 1.009763 -2.117307 0.572989 4 6 0 -0.852446 -1.226585 -0.119016 5 1 0 -1.267829 -1.978652 0.575502 6 1 0 -1.183364 -1.537971 -1.131740 7 6 0 -0.626087 1.301572 -0.252963 8 1 0 -1.144599 2.163469 -0.664036 9 6 0 0.716934 1.229345 -0.166392 10 1 0 1.379042 2.015592 -0.515297 11 6 0 1.359778 0.008731 0.419005 12 1 0 1.254551 0.062437 1.526764 13 6 0 -1.488802 0.148679 0.167853 14 1 0 -1.714670 0.238227 1.251092 15 1 0 -2.468484 0.204546 -0.347843 16 1 0 2.446639 -0.022280 0.225248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106907 0.000000 3 H 1.107066 1.765748 0.000000 4 C 1.541307 2.170643 2.177172 0.000000 5 H 2.176041 2.902562 2.281811 1.104764 0.000000 6 H 2.162090 2.249792 2.837523 1.109990 1.765222 7 C 2.903667 3.399158 3.879038 2.541802 3.443553 8 H 3.946069 4.321435 4.949399 3.445993 4.325367 9 C 2.513236 2.926122 3.439842 2.914925 3.844598 10 H 3.397748 3.600789 4.289707 3.955791 4.914239 11 C 1.538161 2.171506 2.160152 2.590252 3.298257 12 H 2.169321 3.066240 2.391838 2.968098 3.381323 13 C 2.615996 3.303086 3.397301 1.542269 2.177278 14 H 3.138225 4.039922 3.664819 2.183186 2.360220 15 H 3.498870 4.004387 4.282189 2.170733 2.657158 16 H 2.185102 2.427768 2.564113 3.528856 4.212760 6 7 8 9 10 6 H 0.000000 7 C 3.024204 0.000000 8 H 3.731073 1.086601 0.000000 9 C 3.493003 1.347745 2.141388 0.000000 10 H 4.424222 2.144571 2.532342 1.085498 0.000000 11 C 3.356288 2.463055 3.476748 1.498612 2.213771 12 H 3.946185 2.870486 3.869091 2.125438 2.828485 13 C 2.151051 1.500175 2.206784 2.478877 3.489497 14 H 3.019114 2.139602 2.774752 2.984003 3.981232 15 H 2.302693 2.146368 2.385378 3.351123 4.255747 16 H 4.161209 3.379781 4.297128 2.170674 2.416835 11 12 13 14 15 11 C 0.000000 12 H 1.114041 0.000000 13 C 2.863053 3.062689 0.000000 14 H 3.193315 2.987168 1.110153 0.000000 15 H 3.909219 4.170772 1.108531 1.768039 0.000000 16 H 1.104432 1.766973 3.939571 4.293799 4.953617 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 0.807539 -1.187414 -0.199247 2 1 0 1.126903 -1.353587 -1.245973 3 1 0 1.236636 -2.025319 0.383322 4 6 0 -0.731011 -1.246650 -0.128650 5 1 0 -1.038584 -2.059667 0.553189 6 1 0 -1.112630 -1.534445 -1.130457 7 6 0 -0.698015 1.294878 -0.146162 8 1 0 -1.306293 2.133361 -0.474256 9 6 0 0.649433 1.320507 -0.158115 10 1 0 1.225513 2.170063 -0.511232 11 6 0 1.420132 0.125978 0.316186 12 1 0 1.393544 0.119666 1.429892 13 6 0 -1.441879 0.061584 0.273575 14 1 0 -1.592861 0.082992 1.373205 15 1 0 -2.458498 0.067236 -0.168348 16 1 0 2.489082 0.186397 0.045140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5971676 4.5672480 2.5479159 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 146.1988763224 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000372 -0.000087 0.007541 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.110621787931E-02 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 -0.000313901 0.000022554 0.001409286 2 1 0.000018234 0.000982509 -0.000098585 3 1 -0.000359852 -0.000458294 -0.000558993 4 6 0.000346529 0.000900186 -0.003610407 5 1 -0.000249933 0.000916239 0.000834909 6 1 0.000530640 -0.001031645 0.000421583 7 6 0.012830564 -0.002463735 -0.002841950 8 1 0.000929417 -0.000280863 0.001178475 9 6 -0.012441433 -0.000017362 -0.001945035 10 1 -0.001128585 0.000106166 0.001648256 11 6 -0.002373105 0.000459621 0.003091060 12 1 0.000712634 0.000108147 -0.000211585 13 6 0.000982054 0.000592382 0.001501618 14 1 0.001090590 0.000249206 0.000049826 15 1 -0.000217128 -0.000160959 0.000651110 16 1 -0.000356727 0.000075849 -0.001519569 ------------------------------------------------------------------- Cartesian Forces: Max 0.012830564 RMS 0.002843859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014063561 RMS 0.001631264 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 25 16 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00833050 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09175 -0.00012 0.00000 -0.00042 -0.00042 2.09133 R2 2.09205 -0.00009 0.00000 -0.00031 -0.00031 2.09174 R3 2.91265 -0.00213 0.00000 -0.00757 -0.00757 2.90508 R4 2.90670 -0.00100 0.00000 -0.00354 -0.00354 2.90316 R5 2.08770 0.00000 0.00000 -0.00002 -0.00002 2.08768 R6 2.09758 -0.00025 0.00000 -0.00090 -0.00090 2.09668 R7 2.91447 -0.00109 0.00000 -0.00387 -0.00387 2.91060 R8 2.05338 -0.00111 0.00000 -0.00395 -0.00395 2.04942 R9 2.54687 -0.01406 0.00000 -0.05000 -0.05000 2.49687 R10 2.83492 -0.00096 0.00000 -0.00341 -0.00341 2.83151 R11 2.05129 -0.00114 0.00000 -0.00406 -0.00406 2.04724 R12 2.83197 -0.00089 0.00000 -0.00318 -0.00318 2.82879 R13 2.10523 -0.00027 0.00000 -0.00097 -0.00097 2.10426 R14 2.08707 -0.00009 0.00000 -0.00031 -0.00031 2.08677 R15 2.09789 -0.00015 0.00000 -0.00054 -0.00054 2.09734 R16 2.09482 -0.00012 0.00000 -0.00042 -0.00042 2.09440 A1 1.84644 -0.00007 0.00000 -0.00025 -0.00026 1.84618 A2 1.90239 0.00019 0.00000 0.00066 0.00066 1.90305 A3 1.90727 0.00018 0.00000 0.00063 0.00063 1.90790 A4 1.91104 0.00036 0.00000 0.00129 0.00129 1.91233 A5 1.89185 0.00059 0.00000 0.00211 0.00212 1.89397 A6 1.99876 -0.00117 0.00000 -0.00416 -0.00416 1.99460 A7 1.91183 0.00056 0.00000 0.00201 0.00201 1.91383 A8 1.88790 0.00030 0.00000 0.00108 0.00108 1.88898 A9 2.02578 -0.00163 0.00000 -0.00580 -0.00580 2.01997 A10 1.84471 -0.00018 0.00000 -0.00063 -0.00064 1.84408 A11 1.91236 -0.00003 0.00000 -0.00011 -0.00011 1.91225 A12 1.87219 0.00110 0.00000 0.00393 0.00393 1.87612 A13 2.14400 -0.00097 0.00000 -0.00345 -0.00346 2.14054 A14 2.02783 0.00005 0.00000 0.00018 0.00018 2.02800 A15 2.11047 0.00098 0.00000 0.00347 0.00347 2.11394 A16 2.15119 -0.00095 0.00000 -0.00339 -0.00340 2.14780 A17 2.09001 0.00091 0.00000 0.00325 0.00325 2.09326 A18 2.04189 0.00005 0.00000 0.00018 0.00018 2.04207 A19 1.94953 -0.00002 0.00000 -0.00006 -0.00006 1.94946 A20 1.89722 0.00055 0.00000 0.00195 0.00196 1.89917 A21 1.92831 -0.00048 0.00000 -0.00172 -0.00172 1.92658 A22 1.88456 0.00012 0.00000 0.00041 0.00041 1.88497 A23 1.95678 -0.00033 0.00000 -0.00117 -0.00117 1.95561 A24 1.84289 0.00023 0.00000 0.00081 0.00082 1.84371 A25 1.97777 0.00012 0.00000 0.00043 0.00043 1.97820 A26 1.91492 0.00037 0.00000 0.00131 0.00132 1.91624 A27 1.89976 -0.00042 0.00000 -0.00150 -0.00150 1.89826 A28 1.90575 -0.00043 0.00000 -0.00154 -0.00154 1.90421 A29 1.91666 0.00023 0.00000 0.00083 0.00084 1.91749 A30 1.84425 0.00013 0.00000 0.00047 0.00047 1.84472 D1 2.09317 0.00105 0.00000 0.00374 0.00374 2.09691 D2 0.09051 0.00080 0.00000 0.00285 0.00285 0.09336 D3 -2.01356 0.00023 0.00000 0.00082 0.00082 -2.01274 D4 0.08094 0.00084 0.00000 0.00297 0.00297 0.08392 D5 -1.92172 0.00059 0.00000 0.00208 0.00208 -1.91964 D6 2.25740 0.00001 0.00000 0.00005 0.00005 2.25744 D7 -2.04777 0.00061 0.00000 0.00215 0.00215 -2.04562 D8 2.23275 0.00036 0.00000 0.00127 0.00126 2.23401 D9 0.12868 -0.00022 0.00000 -0.00077 -0.00077 0.12791 D10 1.39508 -0.00046 0.00000 -0.00164 -0.00163 1.39345 D11 -2.81047 0.00003 0.00000 0.00009 0.00009 -2.81038 D12 -0.79591 0.00035 0.00000 0.00124 0.00124 -0.79467 D13 -2.88367 -0.00013 0.00000 -0.00046 -0.00046 -2.88413 D14 -0.80604 0.00036 0.00000 0.00127 0.00127 -0.80477 D15 1.20853 0.00068 0.00000 0.00242 0.00242 1.21095 D16 -0.74452 -0.00001 0.00000 -0.00005 -0.00004 -0.74456 D17 1.33311 0.00047 0.00000 0.00168 0.00168 1.33479 D18 -2.93551 0.00080 0.00000 0.00283 0.00283 -2.93268 D19 0.52618 0.00039 0.00000 0.00140 0.00139 0.52757 D20 -1.60880 0.00060 0.00000 0.00212 0.00211 -1.60669 D21 2.66411 0.00047 0.00000 0.00167 0.00166 2.66577 D22 2.70236 -0.00013 0.00000 -0.00045 -0.00045 2.70192 D23 0.56738 0.00008 0.00000 0.00027 0.00027 0.56765 D24 -1.44290 -0.00005 0.00000 -0.00017 -0.00017 -1.44307 D25 -1.58631 0.00024 0.00000 0.00084 0.00084 -1.58547 D26 2.56189 0.00044 0.00000 0.00156 0.00156 2.56345 D27 0.55162 0.00031 0.00000 0.00111 0.00112 0.55273 D28 -0.01950 -0.00020 0.00000 -0.00069 -0.00069 -0.02019 D29 3.13676 -0.00117 0.00000 -0.00416 -0.00416 3.13260 D30 3.07495 0.00128 0.00000 0.00456 0.00456 3.07951 D31 -0.05198 0.00031 0.00000 0.00109 0.00109 -0.05089 D32 2.49790 -0.00010 0.00000 -0.00034 -0.00034 2.49755 D33 -1.64521 0.00015 0.00000 0.00052 0.00052 -1.64469 D34 0.36938 0.00019 0.00000 0.00068 0.00068 0.37006 D35 -0.59956 -0.00145 0.00000 -0.00516 -0.00517 -0.60473 D36 1.54052 -0.00121 0.00000 -0.00430 -0.00431 1.53621 D37 -2.72808 -0.00116 0.00000 -0.00414 -0.00414 -2.73222 D38 0.74148 0.00088 0.00000 0.00314 0.00315 0.74463 D39 -1.34364 0.00014 0.00000 0.00051 0.00052 -1.34312 D40 2.91666 -0.00002 0.00000 -0.00007 -0.00007 2.91659 D41 -2.38635 -0.00002 0.00000 -0.00008 -0.00008 -2.38643 D42 1.81172 -0.00076 0.00000 -0.00271 -0.00272 1.80900 D43 -0.21117 -0.00093 0.00000 -0.00330 -0.00330 -0.21447 Item Value Threshold Converged? Maximum Force 0.014064 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.033225 0.001800 NO RMS Displacement 0.008334 0.001200 NO Predicted change in Energy=-1.641471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684965 -1.282338 -0.078787 2 1 0 1.064941 -1.523503 -1.089828 3 1 0 1.008807 -2.117434 0.571575 4 6 0 -0.850805 -1.227635 -0.120163 5 1 0 -1.268212 -1.977806 0.575177 6 1 0 -1.182122 -1.540086 -1.131905 7 6 0 -0.612995 1.296654 -0.253049 8 1 0 -1.127248 2.159442 -0.662072 9 6 0 0.703615 1.226278 -0.167087 10 1 0 1.361460 2.013975 -0.514104 11 6 0 1.349978 0.009967 0.419089 12 1 0 1.245038 0.064311 1.526329 13 6 0 -1.479014 0.148763 0.168225 14 1 0 -1.702076 0.240511 1.251565 15 1 0 -2.459146 0.208010 -0.345755 16 1 0 2.436558 -0.016771 0.224051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106682 0.000000 3 H 1.106901 1.765266 0.000000 4 C 1.537301 2.167457 2.174489 0.000000 5 H 2.173993 2.902109 2.281299 1.104755 0.000000 6 H 2.159053 2.247518 2.834669 1.109513 1.764409 7 C 2.892451 3.386585 3.868624 2.538946 3.440546 8 H 3.933216 4.307291 4.937235 3.441276 4.320588 9 C 2.510239 2.922893 3.437903 2.905187 3.834737 10 H 3.393056 3.596267 4.286211 3.944280 4.902655 11 C 1.536287 2.170164 2.159974 2.581840 3.290976 12 H 2.168765 3.065594 2.393193 2.961860 3.375108 13 C 2.606123 3.294067 3.389336 1.540223 2.175395 14 H 3.128398 4.031160 3.656663 2.182145 2.359379 15 H 3.489677 3.996370 4.275031 2.167655 2.654097 16 H 2.182074 2.424429 2.563598 3.520146 4.206456 6 7 8 9 10 6 H 0.000000 7 C 3.023804 0.000000 8 H 3.729646 1.084508 0.000000 9 C 3.484200 1.321289 2.113732 0.000000 10 H 4.413937 2.116878 2.497343 1.083350 0.000000 11 C 3.349594 2.441433 3.453375 1.496930 2.210663 12 H 3.940990 2.852568 3.847910 2.123903 2.824555 13 C 2.151904 1.498371 2.203625 2.457101 3.465961 14 H 3.020233 2.136680 2.770331 2.961699 3.955758 15 H 2.303185 2.145231 2.383715 3.327439 4.229289 16 H 4.153788 3.354473 4.268704 2.168237 2.413429 11 12 13 14 15 11 C 0.000000 12 H 1.113528 0.000000 13 C 2.843483 3.045002 0.000000 14 H 3.171940 2.965135 1.109865 0.000000 15 H 3.890197 4.152870 1.108307 1.767949 0.000000 16 H 1.104269 1.766981 3.919468 4.272034 4.933876 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 0.801032 -1.189805 -0.198821 2 1 0 1.120638 -1.355743 -1.245273 3 1 0 1.228736 -2.028632 0.383131 4 6 0 -0.733703 -1.244210 -0.128649 5 1 0 -1.045947 -2.054003 0.554887 6 1 0 -1.116912 -1.532468 -1.129186 7 6 0 -0.680146 1.294100 -0.147790 8 1 0 -1.281290 2.135577 -0.474440 9 6 0 0.640932 1.315005 -0.158861 10 1 0 1.215638 2.163373 -0.510474 11 6 0 1.410901 0.122622 0.316711 12 1 0 1.384873 0.117811 1.429925 13 6 0 -1.431744 0.068397 0.273955 14 1 0 -1.579627 0.093437 1.373639 15 1 0 -2.449039 0.080546 -0.165712 16 1 0 2.479294 0.183445 0.044228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6266474 4.6062974 2.5693970 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 146.5279806529 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000370 -0.000053 0.001741 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.950014479571E-03 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 0.001217068 -0.001130661 0.001225682 2 1 0.000268271 0.000845831 -0.000328495 3 1 -0.000140748 -0.000581766 -0.000438156 4 6 -0.001138119 -0.000058181 -0.003416742 5 1 -0.000364146 0.000698463 0.000887250 6 1 0.000208626 -0.000991811 0.000143261 7 6 -0.020324709 0.000473040 -0.005180297 8 1 -0.001598293 0.001338315 0.000167251 9 6 0.020740740 -0.000753026 0.000092139 10 1 0.001676384 0.001437731 0.001025138 11 6 0.000934166 -0.000995720 0.004115850 12 1 0.000764640 0.000025786 0.000103511 13 6 -0.002600019 -0.000450483 0.001966576 14 1 0.000889621 0.000119824 0.000318962 15 1 -0.000562776 -0.000038282 0.000642914 16 1 0.000029293 0.000060940 -0.001324844 ------------------------------------------------------------------- Cartesian Forces: Max 0.020740740 RMS 0.004415819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022248199 RMS 0.002526591 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 8 9 10 11 12 13 14 15 26 16 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00808831 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09133 0.00021 0.00000 0.00047 0.00047 2.09179 R2 2.09174 0.00014 0.00000 0.00032 0.00032 2.09205 R3 2.90508 0.00344 0.00000 0.00774 0.00774 2.91281 R4 2.90316 0.00163 0.00000 0.00366 0.00366 2.90682 R5 2.08768 0.00022 0.00000 0.00050 0.00050 2.08818 R6 2.09668 0.00009 0.00000 0.00019 0.00019 2.09687 R7 2.91060 0.00169 0.00000 0.00379 0.00379 2.91439 R8 2.04942 0.00176 0.00000 0.00395 0.00395 2.05338 R9 2.49687 0.02225 0.00000 0.05000 0.05000 2.54688 R10 2.83151 0.00154 0.00000 0.00347 0.00347 2.83498 R11 2.04724 0.00173 0.00000 0.00390 0.00390 2.05113 R12 2.82879 0.00169 0.00000 0.00380 0.00380 2.83259 R13 2.10426 0.00003 0.00000 0.00007 0.00007 2.10434 R14 2.08677 0.00026 0.00000 0.00059 0.00059 2.08735 R15 2.09734 0.00014 0.00000 0.00032 0.00032 2.09766 R16 2.09440 0.00020 0.00000 0.00044 0.00044 2.09484 A1 1.84618 0.00035 0.00000 0.00078 0.00078 1.84696 A2 1.90305 -0.00021 0.00000 -0.00047 -0.00047 1.90258 A3 1.90790 -0.00078 0.00000 -0.00175 -0.00175 1.90615 A4 1.91233 -0.00096 0.00000 -0.00215 -0.00215 1.91018 A5 1.89397 -0.00050 0.00000 -0.00113 -0.00112 1.89284 A6 1.99460 0.00198 0.00000 0.00445 0.00445 1.99905 A7 1.91383 -0.00112 0.00000 -0.00251 -0.00251 1.91133 A8 1.88898 -0.00008 0.00000 -0.00017 -0.00018 1.88880 A9 2.01997 0.00209 0.00000 0.00470 0.00470 2.02467 A10 1.84408 0.00033 0.00000 0.00074 0.00074 1.84482 A11 1.91225 -0.00107 0.00000 -0.00240 -0.00240 1.90985 A12 1.87612 -0.00026 0.00000 -0.00057 -0.00058 1.87554 A13 2.14054 0.00176 0.00000 0.00396 0.00396 2.14450 A14 2.02800 0.00010 0.00000 0.00021 0.00021 2.02822 A15 2.11394 -0.00184 0.00000 -0.00414 -0.00414 2.10981 A16 2.14780 0.00165 0.00000 0.00370 0.00370 2.15150 A17 2.09326 -0.00158 0.00000 -0.00355 -0.00354 2.08972 A18 2.04207 -0.00007 0.00000 -0.00015 -0.00015 2.04192 A19 1.94946 -0.00066 0.00000 -0.00148 -0.00148 1.94799 A20 1.89917 -0.00007 0.00000 -0.00015 -0.00015 1.89902 A21 1.92658 0.00047 0.00000 0.00105 0.00104 1.92763 A22 1.88497 0.00086 0.00000 0.00194 0.00194 1.88690 A23 1.95561 -0.00058 0.00000 -0.00131 -0.00131 1.95430 A24 1.84371 0.00005 0.00000 0.00010 0.00010 1.84381 A25 1.97820 -0.00064 0.00000 -0.00143 -0.00143 1.97677 A26 1.91624 -0.00017 0.00000 -0.00039 -0.00039 1.91585 A27 1.89826 0.00055 0.00000 0.00124 0.00125 1.89950 A28 1.90421 0.00047 0.00000 0.00105 0.00105 1.90526 A29 1.91749 -0.00012 0.00000 -0.00027 -0.00027 1.91722 A30 1.84472 -0.00006 0.00000 -0.00013 -0.00013 1.84459 D1 2.09691 0.00054 0.00000 0.00121 0.00121 2.09813 D2 0.09336 0.00078 0.00000 0.00175 0.00175 0.09512 D3 -2.01274 -0.00023 0.00000 -0.00052 -0.00052 -2.01326 D4 0.08392 0.00077 0.00000 0.00172 0.00172 0.08564 D5 -1.91964 0.00101 0.00000 0.00227 0.00226 -1.91737 D6 2.25744 0.00000 0.00000 0.00000 -0.00001 2.25744 D7 -2.04562 0.00075 0.00000 0.00169 0.00169 -2.04393 D8 2.23401 0.00099 0.00000 0.00223 0.00223 2.23625 D9 0.12791 -0.00002 0.00000 -0.00004 -0.00004 0.12787 D10 1.39345 -0.00040 0.00000 -0.00090 -0.00090 1.39254 D11 -2.81038 0.00022 0.00000 0.00050 0.00050 -2.80988 D12 -0.79467 0.00050 0.00000 0.00112 0.00112 -0.79355 D13 -2.88413 -0.00067 0.00000 -0.00151 -0.00151 -2.88564 D14 -0.80477 -0.00005 0.00000 -0.00011 -0.00011 -0.80488 D15 1.21095 0.00022 0.00000 0.00050 0.00050 1.21145 D16 -0.74456 -0.00093 0.00000 -0.00209 -0.00209 -0.74665 D17 1.33479 -0.00031 0.00000 -0.00069 -0.00069 1.33410 D18 -2.93268 -0.00003 0.00000 -0.00007 -0.00007 -2.93275 D19 0.52757 0.00136 0.00000 0.00306 0.00307 0.53064 D20 -1.60669 0.00133 0.00000 0.00299 0.00299 -1.60370 D21 2.66577 0.00118 0.00000 0.00266 0.00266 2.66843 D22 2.70192 0.00057 0.00000 0.00128 0.00128 2.70319 D23 0.56765 0.00054 0.00000 0.00120 0.00120 0.56886 D24 -1.44307 0.00039 0.00000 0.00087 0.00087 -1.44220 D25 -1.58547 0.00028 0.00000 0.00062 0.00062 -1.58484 D26 2.56345 0.00024 0.00000 0.00055 0.00055 2.56400 D27 0.55273 0.00010 0.00000 0.00022 0.00022 0.55295 D28 -0.02019 -0.00017 0.00000 -0.00039 -0.00039 -0.02058 D29 3.13260 -0.00020 0.00000 -0.00046 -0.00046 3.13214 D30 3.07951 0.00033 0.00000 0.00075 0.00075 3.08026 D31 -0.05089 0.00030 0.00000 0.00068 0.00069 -0.05020 D32 2.49755 0.00050 0.00000 0.00112 0.00112 2.49868 D33 -1.64469 0.00018 0.00000 0.00041 0.00041 -1.64428 D34 0.37006 0.00031 0.00000 0.00070 0.00070 0.37076 D35 -0.60473 -0.00002 0.00000 -0.00005 -0.00004 -0.60477 D36 1.53621 -0.00034 0.00000 -0.00076 -0.00075 1.53545 D37 -2.73222 -0.00021 0.00000 -0.00047 -0.00047 -2.73269 D38 0.74463 -0.00067 0.00000 -0.00150 -0.00150 0.74313 D39 -1.34312 -0.00074 0.00000 -0.00167 -0.00167 -1.34480 D40 2.91659 -0.00100 0.00000 -0.00224 -0.00224 2.91435 D41 -2.38643 -0.00071 0.00000 -0.00159 -0.00159 -2.38802 D42 1.80900 -0.00078 0.00000 -0.00176 -0.00176 1.80724 D43 -0.21447 -0.00104 0.00000 -0.00233 -0.00233 -0.21680 Item Value Threshold Converged? Maximum Force 0.022248 0.000450 NO RMS Force 0.002527 0.000300 NO Maximum Displacement 0.034009 0.001800 NO RMS Displacement 0.008086 0.001200 NO Predicted change in Energy=-1.433677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687026 -1.281814 -0.078397 2 1 0 1.067203 -1.522657 -1.089711 3 1 0 1.008072 -2.118268 0.571891 4 6 0 -0.852797 -1.226666 -0.120843 5 1 0 -1.268315 -1.977178 0.575679 6 1 0 -1.183448 -1.540404 -1.132518 7 6 0 -0.626002 1.300547 -0.255927 8 1 0 -1.144742 2.163189 -0.665145 9 6 0 0.716918 1.228675 -0.167454 10 1 0 1.379457 2.015607 -0.513726 11 6 0 1.358923 0.008662 0.420956 12 1 0 1.254466 0.062447 1.528307 13 6 0 -1.488389 0.148496 0.167971 14 1 0 -1.710726 0.239202 1.251722 15 1 0 -2.469543 0.204075 -0.344975 16 1 0 2.445640 -0.021575 0.225430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106930 0.000000 3 H 1.107068 1.766116 0.000000 4 C 1.541395 2.170878 2.176618 0.000000 5 H 2.175938 2.904265 2.280758 1.105019 0.000000 6 H 2.162571 2.251128 2.835788 1.109615 1.765194 7 C 2.902439 3.395970 3.878630 2.540963 3.442036 8 H 3.945592 4.319538 4.949317 3.445666 4.324067 9 C 2.512246 2.922855 3.439975 2.914598 3.843291 10 H 3.397345 3.598412 4.290152 3.955964 4.913230 11 C 1.538222 2.170749 2.160950 2.590616 3.296950 12 H 2.170374 3.066209 2.393942 2.970196 3.381123 13 C 2.615133 3.302357 3.396129 1.542227 2.175580 14 H 3.135590 4.037739 3.662198 2.183746 2.359046 15 H 3.498980 4.005596 4.281089 2.170512 2.654885 16 H 2.184774 2.425476 2.565688 3.528716 4.211950 6 7 8 9 10 6 H 0.000000 7 C 3.024923 0.000000 8 H 3.733167 1.086601 0.000000 9 C 3.494358 1.347749 2.141679 0.000000 10 H 4.426804 2.144676 2.533039 1.085414 0.000000 11 C 3.358056 2.463142 3.477060 1.498943 2.214019 12 H 3.948739 2.872724 3.870471 2.127123 2.828490 13 C 2.153287 1.500207 2.207071 2.478442 3.489320 14 H 3.021526 2.139179 2.774246 2.981035 3.977643 15 H 2.305964 2.146817 2.386574 3.351843 4.257337 16 H 4.161868 3.378564 4.296180 2.169323 2.415203 11 12 13 14 15 11 C 0.000000 12 H 1.113566 0.000000 13 C 2.861948 3.062870 0.000000 14 H 3.188427 2.983304 1.110035 0.000000 15 H 3.909219 4.171029 1.108542 1.768185 0.000000 16 H 1.104580 1.767327 3.938123 4.289132 4.953312 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 0.797561 -1.193374 -0.199637 2 1 0 1.116252 -1.359541 -1.246593 3 1 0 1.218835 -2.036215 0.381521 4 6 0 -0.741531 -1.240502 -0.129819 5 1 0 -1.055342 -2.049695 0.554136 6 1 0 -1.125610 -1.527357 -1.130541 7 6 0 -0.687521 1.299822 -0.148045 8 1 0 -1.289321 2.143919 -0.473679 9 6 0 0.660101 1.314779 -0.158927 10 1 0 1.243410 2.160295 -0.509606 11 6 0 1.420735 0.114337 0.317735 12 1 0 1.395531 0.108158 1.430999 13 6 0 -1.440598 0.073230 0.275002 14 1 0 -1.587228 0.096998 1.375052 15 1 0 -2.458658 0.086702 -0.163448 16 1 0 2.489644 0.166986 0.044313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978170 4.5675628 2.5492986 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 146.2054062023 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000372 -0.000076 0.002323 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.118486515467E-02 A.U. after 11 cycles NFock= 10 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 -0.000340467 -0.000067123 0.001403696 2 1 -0.000018661 0.000909405 -0.000097042 3 1 -0.000278077 -0.000400022 -0.000567054 4 6 0.000390123 0.000821435 -0.002947588 5 1 -0.000205001 0.000797842 0.000709009 6 1 0.000476750 -0.000843874 0.000352750 7 6 0.012809838 -0.002244312 -0.002432434 8 1 0.000961372 -0.000380331 0.000998623 9 6 -0.012521501 0.000041920 -0.001538294 10 1 -0.001119188 0.000054703 0.001507964 11 6 -0.002258453 0.000528197 0.002442756 12 1 0.000603283 0.000148442 -0.000185006 13 6 0.000946234 0.000596771 0.000957457 14 1 0.001081060 0.000176538 0.000079167 15 1 -0.000209816 -0.000122196 0.000666532 16 1 -0.000317494 -0.000017393 -0.001350538 ------------------------------------------------------------------- Cartesian Forces: Max 0.012809838 RMS 0.002786177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014064354 RMS 0.001619967 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 27 16 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00832657 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09179 -0.00012 0.00000 -0.00041 -0.00041 2.09138 R2 2.09205 -0.00011 0.00000 -0.00040 -0.00040 2.09166 R3 2.91281 -0.00213 0.00000 -0.00759 -0.00759 2.90522 R4 2.90682 -0.00100 0.00000 -0.00355 -0.00355 2.90326 R5 2.08818 -0.00002 0.00000 -0.00006 -0.00006 2.08812 R6 2.09687 -0.00023 0.00000 -0.00080 -0.00080 2.09607 R7 2.91439 -0.00109 0.00000 -0.00387 -0.00387 2.91052 R8 2.05338 -0.00114 0.00000 -0.00404 -0.00404 2.04934 R9 2.54688 -0.01406 0.00000 -0.05000 -0.05000 2.49688 R10 2.83498 -0.00096 0.00000 -0.00340 -0.00339 2.83159 R11 2.05113 -0.00112 0.00000 -0.00400 -0.00400 2.04714 R12 2.83259 -0.00093 0.00000 -0.00331 -0.00331 2.82928 R13 2.10434 -0.00023 0.00000 -0.00083 -0.00083 2.10351 R14 2.08735 -0.00007 0.00000 -0.00026 -0.00026 2.08710 R15 2.09766 -0.00012 0.00000 -0.00044 -0.00044 2.09722 R16 2.09484 -0.00013 0.00000 -0.00046 -0.00046 2.09438 A1 1.84696 -0.00010 0.00000 -0.00036 -0.00036 1.84660 A2 1.90258 0.00019 0.00000 0.00066 0.00066 1.90324 A3 1.90615 0.00021 0.00000 0.00076 0.00076 1.90691 A4 1.91018 0.00043 0.00000 0.00154 0.00155 1.91173 A5 1.89284 0.00060 0.00000 0.00212 0.00212 1.89497 A6 1.99905 -0.00125 0.00000 -0.00443 -0.00444 1.99461 A7 1.91133 0.00055 0.00000 0.00194 0.00194 1.91327 A8 1.88880 0.00029 0.00000 0.00104 0.00105 1.88985 A9 2.02467 -0.00157 0.00000 -0.00560 -0.00560 2.01907 A10 1.84482 -0.00016 0.00000 -0.00058 -0.00058 1.84423 A11 1.90985 0.00005 0.00000 0.00019 0.00019 1.91005 A12 1.87554 0.00097 0.00000 0.00344 0.00344 1.87898 A13 2.14450 -0.00096 0.00000 -0.00342 -0.00342 2.14108 A14 2.02822 0.00009 0.00000 0.00030 0.00030 2.02851 A15 2.10981 0.00092 0.00000 0.00327 0.00327 2.11308 A16 2.15150 -0.00098 0.00000 -0.00347 -0.00347 2.14803 A17 2.08972 0.00095 0.00000 0.00339 0.00339 2.09311 A18 2.04192 0.00003 0.00000 0.00010 0.00010 2.04202 A19 1.94799 0.00010 0.00000 0.00034 0.00034 1.94832 A20 1.89902 0.00050 0.00000 0.00177 0.00177 1.90079 A21 1.92763 -0.00053 0.00000 -0.00190 -0.00190 1.92573 A22 1.88690 0.00001 0.00000 0.00003 0.00003 1.88694 A23 1.95430 -0.00025 0.00000 -0.00090 -0.00090 1.95340 A24 1.84381 0.00023 0.00000 0.00083 0.00083 1.84464 A25 1.97677 0.00020 0.00000 0.00070 0.00070 1.97747 A26 1.91585 0.00027 0.00000 0.00096 0.00096 1.91681 A27 1.89950 -0.00039 0.00000 -0.00138 -0.00139 1.89811 A28 1.90526 -0.00045 0.00000 -0.00160 -0.00161 1.90365 A29 1.91722 0.00023 0.00000 0.00083 0.00083 1.91805 A30 1.84459 0.00014 0.00000 0.00050 0.00050 1.84510 D1 2.09813 0.00096 0.00000 0.00340 0.00340 2.10153 D2 0.09512 0.00070 0.00000 0.00250 0.00250 0.09762 D3 -2.01326 0.00028 0.00000 0.00101 0.00101 -2.01225 D4 0.08564 0.00074 0.00000 0.00261 0.00261 0.08825 D5 -1.91737 0.00048 0.00000 0.00171 0.00171 -1.91566 D6 2.25744 0.00006 0.00000 0.00022 0.00022 2.25765 D7 -2.04393 0.00050 0.00000 0.00179 0.00179 -2.04214 D8 2.23625 0.00025 0.00000 0.00088 0.00088 2.23713 D9 0.12787 -0.00017 0.00000 -0.00061 -0.00061 0.12726 D10 1.39254 -0.00041 0.00000 -0.00144 -0.00144 1.39110 D11 -2.80988 -0.00002 0.00000 -0.00005 -0.00005 -2.80994 D12 -0.79355 0.00025 0.00000 0.00090 0.00090 -0.79265 D13 -2.88564 -0.00009 0.00000 -0.00032 -0.00032 -2.88596 D14 -0.80488 0.00030 0.00000 0.00107 0.00107 -0.80381 D15 1.21145 0.00057 0.00000 0.00203 0.00203 1.21348 D16 -0.74665 0.00007 0.00000 0.00024 0.00024 -0.74641 D17 1.33410 0.00046 0.00000 0.00163 0.00163 1.33573 D18 -2.93275 0.00073 0.00000 0.00258 0.00258 -2.93017 D19 0.53064 0.00025 0.00000 0.00088 0.00087 0.53151 D20 -1.60370 0.00049 0.00000 0.00176 0.00175 -1.60195 D21 2.66843 0.00040 0.00000 0.00141 0.00140 2.66983 D22 2.70319 -0.00017 0.00000 -0.00061 -0.00061 2.70259 D23 0.56886 0.00008 0.00000 0.00027 0.00027 0.56913 D24 -1.44220 -0.00002 0.00000 -0.00008 -0.00008 -1.44228 D25 -1.58484 0.00018 0.00000 0.00063 0.00063 -1.58422 D26 2.56400 0.00042 0.00000 0.00151 0.00151 2.56551 D27 0.55295 0.00032 0.00000 0.00115 0.00116 0.55411 D28 -0.02058 -0.00016 0.00000 -0.00058 -0.00058 -0.02116 D29 3.13214 -0.00101 0.00000 -0.00360 -0.00359 3.12855 D30 3.08026 0.00119 0.00000 0.00422 0.00422 3.08448 D31 -0.05020 0.00034 0.00000 0.00120 0.00120 -0.04900 D32 2.49868 -0.00009 0.00000 -0.00034 -0.00034 2.49834 D33 -1.64428 0.00006 0.00000 0.00021 0.00021 -1.64408 D34 0.37076 0.00010 0.00000 0.00036 0.00036 0.37112 D35 -0.60477 -0.00133 0.00000 -0.00474 -0.00475 -0.60952 D36 1.53545 -0.00118 0.00000 -0.00420 -0.00420 1.53125 D37 -2.73269 -0.00114 0.00000 -0.00404 -0.00405 -2.73673 D38 0.74313 0.00079 0.00000 0.00279 0.00280 0.74593 D39 -1.34480 0.00011 0.00000 0.00039 0.00039 -1.34441 D40 2.91435 -0.00004 0.00000 -0.00014 -0.00013 2.91422 D41 -2.38802 0.00000 0.00000 -0.00002 -0.00002 -2.38804 D42 1.80724 -0.00068 0.00000 -0.00242 -0.00242 1.80481 D43 -0.21680 -0.00083 0.00000 -0.00294 -0.00294 -0.21975 Item Value Threshold Converged? Maximum Force 0.014064 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.033303 0.001800 NO RMS Displacement 0.008330 0.001200 NO Predicted change in Energy=-1.738576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684746 -1.282158 -0.078861 2 1 0 1.066055 -1.521233 -1.089929 3 1 0 1.007434 -2.118414 0.570510 4 6 0 -0.851069 -1.227708 -0.121759 5 1 0 -1.268539 -1.976419 0.575480 6 1 0 -1.182261 -1.542269 -1.132536 7 6 0 -0.612992 1.295877 -0.255861 8 1 0 -1.127374 2.159324 -0.663203 9 6 0 0.703504 1.225718 -0.167943 10 1 0 1.361833 2.014066 -0.512392 11 6 0 1.349045 0.009890 0.420803 12 1 0 1.244749 0.064351 1.527694 13 6 0 -1.478582 0.148632 0.168190 14 1 0 -1.698203 0.241357 1.252084 15 1 0 -2.460120 0.207578 -0.343118 16 1 0 2.435516 -0.016253 0.224102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106712 0.000000 3 H 1.106858 1.765537 0.000000 4 C 1.537378 2.167689 2.174081 0.000000 5 H 2.173817 2.903638 2.280404 1.104985 0.000000 6 H 2.159537 2.248818 2.833209 1.109192 1.764440 7 C 2.891663 3.383929 3.868598 2.538335 3.439301 8 H 3.933069 4.305778 4.937459 3.441147 4.319564 9 C 2.509528 2.920144 3.438155 2.904846 3.833447 10 H 3.392859 3.594352 4.286685 3.944443 4.901662 11 C 1.536342 2.169500 2.160738 2.581961 3.289543 12 H 2.169726 3.065609 2.395201 2.963540 3.374622 13 C 2.605414 3.293401 3.388456 1.540181 2.173901 14 H 3.125854 4.029004 3.654250 2.182483 2.358164 15 H 3.489889 3.997552 4.274212 2.167508 2.652080 16 H 2.181627 2.422202 2.564858 3.519784 4.205442 6 7 8 9 10 6 H 0.000000 7 C 3.024516 0.000000 8 H 3.731633 1.084462 0.000000 9 C 3.485442 1.321292 2.114005 0.000000 10 H 4.416391 2.116964 2.497998 1.083298 0.000000 11 C 3.351054 2.441562 3.453662 1.497191 2.210823 12 H 3.943150 2.854633 3.849144 2.125301 2.824367 13 C 2.153798 1.498411 2.203961 2.456542 3.465688 14 H 3.022239 2.136257 2.769976 2.958655 3.952176 15 H 2.306094 2.145668 2.384949 3.328034 4.230766 16 H 4.154215 3.353424 4.267860 2.167039 2.411931 11 12 13 14 15 11 C 0.000000 12 H 1.113127 0.000000 13 C 2.842276 3.044977 0.000000 14 H 3.167069 2.961126 1.109800 0.000000 15 H 3.890037 4.152892 1.108299 1.768142 0.000000 16 H 1.104443 1.767421 3.917968 4.267405 4.933466 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 0.792093 -1.195278 -0.199187 2 1 0 1.111042 -1.361172 -1.245878 3 1 0 1.212853 -2.038508 0.381381 4 6 0 -0.743098 -1.238656 -0.129621 5 1 0 -1.060852 -2.044917 0.555921 6 1 0 -1.128683 -1.526050 -1.129138 7 6 0 -0.670774 1.298570 -0.149576 8 1 0 -1.265991 2.145054 -0.473983 9 6 0 0.650432 1.309934 -0.159476 10 1 0 1.231748 2.154705 -0.508717 11 6 0 1.411292 0.112166 0.318044 12 1 0 1.386513 0.107504 1.430886 13 6 0 -1.430465 0.078855 0.275160 14 1 0 -1.574090 0.105932 1.375294 15 1 0 -2.449092 0.098011 -0.161142 16 1 0 2.479668 0.165892 0.043307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6273131 4.6065573 2.5706332 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 146.5340919853 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000371 -0.000048 0.001338 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.101690666222E-02 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 0.001163835 -0.001156637 0.001192754 2 1 0.000232989 0.000781635 -0.000324804 3 1 -0.000070748 -0.000536428 -0.000430271 4 6 -0.001104248 -0.000150569 -0.002853985 5 1 -0.000334181 0.000595329 0.000771791 6 1 0.000169536 -0.000834134 0.000086363 7 6 -0.020319594 0.000613845 -0.004838141 8 1 -0.001579930 0.001256977 -0.000000311 9 6 0.020680308 -0.000669624 0.000454720 10 1 0.001681108 0.001388767 0.000906029 11 6 0.001081793 -0.000957368 0.003564709 12 1 0.000674520 0.000053879 0.000119562 13 6 -0.002643099 -0.000438204 0.001523672 14 1 0.000869749 0.000065435 0.000333717 15 1 -0.000555812 -0.000007351 0.000653985 16 1 0.000053773 -0.000005553 -0.001159790 ------------------------------------------------------------------- Cartesian Forces: Max 0.020680308 RMS 0.004375404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022254063 RMS 0.002521066 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 8 9 10 11 12 13 14 15 28 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00808767 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09138 0.00021 0.00000 0.00047 0.00047 2.09185 R2 2.09166 0.00013 0.00000 0.00030 0.00030 2.09196 R3 2.90522 0.00345 0.00000 0.00774 0.00774 2.91296 R4 2.90326 0.00163 0.00000 0.00367 0.00367 2.90694 R5 2.08812 0.00021 0.00000 0.00047 0.00047 2.08859 R6 2.09607 0.00011 0.00000 0.00024 0.00024 2.09631 R7 2.91052 0.00169 0.00000 0.00379 0.00379 2.91431 R8 2.04934 0.00175 0.00000 0.00393 0.00393 2.05327 R9 2.49688 0.02225 0.00000 0.05000 0.05000 2.54688 R10 2.83159 0.00155 0.00000 0.00347 0.00347 2.83506 R11 2.04714 0.00174 0.00000 0.00392 0.00392 2.05106 R12 2.82928 0.00167 0.00000 0.00374 0.00375 2.83303 R13 2.10351 0.00006 0.00000 0.00013 0.00013 2.10364 R14 2.08710 0.00026 0.00000 0.00058 0.00058 2.08768 R15 2.09722 0.00016 0.00000 0.00036 0.00036 2.09758 R16 2.09438 0.00019 0.00000 0.00043 0.00043 2.09481 A1 1.84660 0.00033 0.00000 0.00074 0.00074 1.84734 A2 1.90324 -0.00022 0.00000 -0.00049 -0.00049 1.90275 A3 1.90691 -0.00076 0.00000 -0.00170 -0.00170 1.90520 A4 1.91173 -0.00091 0.00000 -0.00205 -0.00205 1.90968 A5 1.89497 -0.00051 0.00000 -0.00115 -0.00115 1.89382 A6 1.99461 0.00196 0.00000 0.00439 0.00439 1.99900 A7 1.91327 -0.00111 0.00000 -0.00250 -0.00250 1.91077 A8 1.88985 -0.00010 0.00000 -0.00022 -0.00022 1.88963 A9 2.01907 0.00213 0.00000 0.00478 0.00477 2.02384 A10 1.84423 0.00034 0.00000 0.00076 0.00076 1.84499 A11 1.91005 -0.00099 0.00000 -0.00223 -0.00223 1.90782 A12 1.87898 -0.00037 0.00000 -0.00083 -0.00083 1.87815 A13 2.14108 0.00176 0.00000 0.00395 0.00395 2.14503 A14 2.02851 0.00010 0.00000 0.00022 0.00022 2.02873 A15 2.11308 -0.00185 0.00000 -0.00415 -0.00414 2.10893 A16 2.14803 0.00163 0.00000 0.00367 0.00367 2.15170 A17 2.09311 -0.00156 0.00000 -0.00350 -0.00349 2.08962 A18 2.04202 -0.00008 0.00000 -0.00018 -0.00018 2.04184 A19 1.94832 -0.00059 0.00000 -0.00133 -0.00133 1.94699 A20 1.90079 -0.00011 0.00000 -0.00025 -0.00025 1.90054 A21 1.92573 0.00045 0.00000 0.00101 0.00101 1.92673 A22 1.88694 0.00079 0.00000 0.00177 0.00177 1.88871 A23 1.95340 -0.00051 0.00000 -0.00116 -0.00116 1.95225 A24 1.84464 0.00004 0.00000 0.00008 0.00008 1.84472 A25 1.97747 -0.00060 0.00000 -0.00134 -0.00134 1.97613 A26 1.91681 -0.00024 0.00000 -0.00054 -0.00054 1.91627 A27 1.89811 0.00059 0.00000 0.00132 0.00132 1.89943 A28 1.90365 0.00046 0.00000 0.00103 0.00103 1.90468 A29 1.91805 -0.00011 0.00000 -0.00026 -0.00026 1.91779 A30 1.84510 -0.00006 0.00000 -0.00013 -0.00013 1.84497 D1 2.10153 0.00045 0.00000 0.00101 0.00101 2.10254 D2 0.09762 0.00069 0.00000 0.00155 0.00155 0.09917 D3 -2.01225 -0.00019 0.00000 -0.00043 -0.00043 -2.01268 D4 0.08825 0.00068 0.00000 0.00152 0.00152 0.08978 D5 -1.91566 0.00092 0.00000 0.00206 0.00206 -1.91360 D6 2.25765 0.00004 0.00000 0.00009 0.00008 2.25774 D7 -2.04214 0.00066 0.00000 0.00149 0.00149 -2.04065 D8 2.23713 0.00090 0.00000 0.00203 0.00203 2.23916 D9 0.12726 0.00002 0.00000 0.00005 0.00005 0.12731 D10 1.39110 -0.00035 0.00000 -0.00079 -0.00079 1.39031 D11 -2.80994 0.00019 0.00000 0.00042 0.00042 -2.80952 D12 -0.79265 0.00042 0.00000 0.00094 0.00093 -0.79172 D13 -2.88596 -0.00064 0.00000 -0.00144 -0.00144 -2.88740 D14 -0.80381 -0.00010 0.00000 -0.00023 -0.00023 -0.80404 D15 1.21348 0.00013 0.00000 0.00029 0.00029 1.21376 D16 -0.74641 -0.00086 0.00000 -0.00194 -0.00194 -0.74835 D17 1.33573 -0.00033 0.00000 -0.00073 -0.00073 1.33500 D18 -2.93017 -0.00010 0.00000 -0.00021 -0.00021 -2.93038 D19 0.53151 0.00124 0.00000 0.00278 0.00279 0.53430 D20 -1.60195 0.00124 0.00000 0.00279 0.00279 -1.59916 D21 2.66983 0.00111 0.00000 0.00250 0.00251 2.67234 D22 2.70259 0.00053 0.00000 0.00120 0.00120 2.70378 D23 0.56913 0.00054 0.00000 0.00120 0.00120 0.57033 D24 -1.44228 0.00041 0.00000 0.00092 0.00092 -1.44136 D25 -1.58422 0.00023 0.00000 0.00052 0.00052 -1.58370 D26 2.56551 0.00023 0.00000 0.00052 0.00052 2.56603 D27 0.55411 0.00010 0.00000 0.00024 0.00024 0.55434 D28 -0.02116 -0.00014 0.00000 -0.00032 -0.00032 -0.02148 D29 3.12855 -0.00006 0.00000 -0.00014 -0.00014 3.12841 D30 3.08448 0.00025 0.00000 0.00055 0.00055 3.08503 D31 -0.04900 0.00033 0.00000 0.00073 0.00074 -0.04826 D32 2.49834 0.00049 0.00000 0.00110 0.00111 2.49945 D33 -1.64408 0.00011 0.00000 0.00024 0.00024 -1.64384 D34 0.37112 0.00023 0.00000 0.00052 0.00052 0.37165 D35 -0.60952 0.00009 0.00000 0.00020 0.00020 -0.60931 D36 1.53125 -0.00030 0.00000 -0.00066 -0.00066 1.53059 D37 -2.73673 -0.00017 0.00000 -0.00038 -0.00038 -2.73711 D38 0.74593 -0.00077 0.00000 -0.00172 -0.00172 0.74420 D39 -1.34441 -0.00078 0.00000 -0.00175 -0.00175 -1.34616 D40 2.91422 -0.00101 0.00000 -0.00227 -0.00227 2.91195 D41 -2.38804 -0.00070 0.00000 -0.00157 -0.00157 -2.38961 D42 1.80481 -0.00071 0.00000 -0.00159 -0.00159 1.80322 D43 -0.21975 -0.00094 0.00000 -0.00212 -0.00212 -0.22186 Item Value Threshold Converged? Maximum Force 0.022254 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.033961 0.001800 NO RMS Displacement 0.008085 0.001200 NO Predicted change in Energy=-1.505280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686826 -1.281684 -0.078456 2 1 0 1.068233 -1.520519 -1.089814 3 1 0 1.006845 -2.119228 0.570845 4 6 0 -0.853044 -1.226747 -0.122318 5 1 0 -1.268599 -1.975863 0.576025 6 1 0 -1.183609 -1.542465 -1.133079 7 6 0 -0.626015 1.299835 -0.258666 8 1 0 -1.144850 2.163084 -0.666327 9 6 0 0.716786 1.228171 -0.168182 10 1 0 1.379805 2.015741 -0.511941 11 6 0 1.358006 0.008592 0.422566 12 1 0 1.254160 0.062486 1.529597 13 6 0 -1.487977 0.148384 0.167865 14 1 0 -1.706952 0.240016 1.252175 15 1 0 -2.470493 0.203665 -0.342463 16 1 0 2.444621 -0.021130 0.225434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106960 0.000000 3 H 1.107015 1.766355 0.000000 4 C 1.541474 2.171096 2.176277 0.000000 5 H 2.175756 2.905709 2.279962 1.105235 0.000000 6 H 2.163046 2.252365 2.834449 1.109319 1.765246 7 C 2.901770 3.393476 3.878700 2.540423 3.440904 8 H 3.945511 4.318102 4.949604 3.445584 4.323151 9 C 2.511637 2.920311 3.440258 2.914290 3.842060 10 H 3.397226 3.596686 4.290629 3.956153 4.912292 11 C 1.538284 2.170125 2.161694 2.590695 3.295552 12 H 2.171288 3.066234 2.395881 2.971742 3.380602 13 C 2.614487 3.301697 3.395379 1.542184 2.174200 14 H 3.133102 4.035598 3.659910 2.183984 2.357849 15 H 3.499233 4.006736 4.280403 2.170412 2.653020 16 H 2.184306 2.423322 2.566813 3.528320 4.210926 6 7 8 9 10 6 H 0.000000 7 C 3.025588 0.000000 8 H 3.735031 1.086543 0.000000 9 C 3.495562 1.347752 2.141938 0.000000 10 H 4.429192 2.144757 2.533659 1.085372 0.000000 11 C 3.359407 2.463276 3.477329 1.499173 2.214143 12 H 3.950750 2.874713 3.871672 2.128391 2.828228 13 C 2.155009 1.500249 2.207403 2.477871 3.489030 14 H 3.023337 2.138758 2.773950 2.977981 3.974088 15 H 2.308705 2.147257 2.387790 3.352422 4.258772 16 H 4.162220 3.377589 4.295385 2.168202 2.413794 11 12 13 14 15 11 C 0.000000 12 H 1.113197 0.000000 13 C 2.860776 3.062843 0.000000 14 H 3.183674 2.979373 1.109989 0.000000 15 H 3.909058 4.171041 1.108525 1.768386 0.000000 16 H 1.104752 1.767776 3.936671 4.284619 4.952918 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 0.792849 -1.196088 -0.199997 2 1 0 1.111387 -1.361178 -1.247202 3 1 0 1.210249 -2.041733 0.379782 4 6 0 -0.746507 -1.237553 -0.130690 5 1 0 -1.062954 -2.044384 0.555188 6 1 0 -1.131992 -1.524775 -1.130438 7 6 0 -0.682723 1.301998 -0.149777 8 1 0 -1.281536 2.148951 -0.473303 9 6 0 0.664957 1.311963 -0.159435 10 1 0 1.251879 2.155881 -0.507800 11 6 0 1.420696 0.108832 0.318953 12 1 0 1.396708 0.102697 1.431874 13 6 0 -1.439600 0.078680 0.276110 14 1 0 -1.582152 0.103903 1.376618 15 1 0 -2.459005 0.095577 -0.159041 16 1 0 2.489382 0.158074 0.043339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979420 4.5682925 2.5504266 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 146.2110848276 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000374 -0.000074 0.000557 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.124617667311E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.000399960 -0.000070691 0.001362036 2 1 -0.000052032 0.000848018 -0.000093476 3 1 -0.000214742 -0.000357935 -0.000555298 4 6 0.000423812 0.000730617 -0.002428485 5 1 -0.000179609 0.000703280 0.000599668 6 1 0.000442948 -0.000701710 0.000300563 7 6 0.012813700 -0.002119648 -0.002050297 8 1 0.000974379 -0.000452619 0.000839798 9 6 -0.012574383 0.000123464 -0.001256308 10 1 -0.001116750 0.000007157 0.001390532 11 6 -0.002108494 0.000547021 0.001930957 12 1 0.000522411 0.000171168 -0.000170522 13 6 0.000910393 0.000610266 0.000561217 14 1 0.001056659 0.000130616 0.000088520 15 1 -0.000201405 -0.000094999 0.000673109 16 1 -0.000296927 -0.000074006 -0.001192012 ------------------------------------------------------------------- Cartesian Forces: Max 0.012813700 RMS 0.002748582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014052884 RMS 0.001610551 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 29 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00830761 RMS(Int)= 0.00001090 Iteration 2 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09185 -0.00012 0.00000 -0.00041 -0.00041 2.09144 R2 2.09196 -0.00012 0.00000 -0.00042 -0.00042 2.09154 R3 2.91296 -0.00214 0.00000 -0.00761 -0.00762 2.90535 R4 2.90694 -0.00100 0.00000 -0.00356 -0.00356 2.90338 R5 2.08859 -0.00003 0.00000 -0.00011 -0.00011 2.08848 R6 2.09631 -0.00021 0.00000 -0.00073 -0.00073 2.09558 R7 2.91431 -0.00109 0.00000 -0.00386 -0.00386 2.91044 R8 2.05327 -0.00114 0.00000 -0.00406 -0.00406 2.04921 R9 2.54688 -0.01405 0.00000 -0.05000 -0.05000 2.49689 R10 2.83506 -0.00096 0.00000 -0.00341 -0.00340 2.83166 R11 2.05106 -0.00112 0.00000 -0.00398 -0.00398 2.04708 R12 2.83303 -0.00095 0.00000 -0.00337 -0.00337 2.82966 R13 2.10364 -0.00021 0.00000 -0.00075 -0.00075 2.10289 R14 2.08768 -0.00008 0.00000 -0.00028 -0.00028 2.08740 R15 2.09758 -0.00011 0.00000 -0.00040 -0.00040 2.09718 R16 2.09481 -0.00014 0.00000 -0.00048 -0.00048 2.09433 A1 1.84734 -0.00011 0.00000 -0.00040 -0.00040 1.84694 A2 1.90275 0.00017 0.00000 0.00061 0.00061 1.90335 A3 1.90520 0.00023 0.00000 0.00082 0.00082 1.90602 A4 1.90968 0.00047 0.00000 0.00168 0.00169 1.91137 A5 1.89382 0.00058 0.00000 0.00206 0.00207 1.89589 A6 1.99900 -0.00126 0.00000 -0.00448 -0.00448 1.99452 A7 1.91077 0.00055 0.00000 0.00195 0.00195 1.91272 A8 1.88963 0.00028 0.00000 0.00099 0.00099 1.89063 A9 2.02384 -0.00155 0.00000 -0.00550 -0.00550 2.01834 A10 1.84499 -0.00016 0.00000 -0.00056 -0.00056 1.84443 A11 1.90782 0.00012 0.00000 0.00043 0.00043 1.90825 A12 1.87815 0.00087 0.00000 0.00310 0.00310 1.88125 A13 2.14503 -0.00097 0.00000 -0.00345 -0.00345 2.14158 A14 2.02873 0.00008 0.00000 0.00030 0.00030 2.02903 A15 2.10893 0.00092 0.00000 0.00327 0.00327 2.11220 A16 2.15170 -0.00099 0.00000 -0.00351 -0.00352 2.14818 A17 2.08962 0.00097 0.00000 0.00346 0.00346 2.09308 A18 2.04184 0.00002 0.00000 0.00008 0.00007 2.04192 A19 1.94699 0.00014 0.00000 0.00051 0.00051 1.94750 A20 1.90054 0.00046 0.00000 0.00162 0.00163 1.90217 A21 1.92673 -0.00054 0.00000 -0.00193 -0.00193 1.92481 A22 1.88871 -0.00006 0.00000 -0.00020 -0.00020 1.88850 A23 1.95225 -0.00019 0.00000 -0.00066 -0.00066 1.95158 A24 1.84472 0.00022 0.00000 0.00078 0.00078 1.84550 A25 1.97613 0.00023 0.00000 0.00081 0.00081 1.97694 A26 1.91627 0.00022 0.00000 0.00077 0.00077 1.91704 A27 1.89943 -0.00036 0.00000 -0.00130 -0.00130 1.89813 A28 1.90468 -0.00046 0.00000 -0.00164 -0.00164 1.90304 A29 1.91779 0.00024 0.00000 0.00085 0.00085 1.91865 A30 1.84497 0.00014 0.00000 0.00050 0.00050 1.84546 D1 2.10254 0.00087 0.00000 0.00311 0.00311 2.10565 D2 0.09917 0.00062 0.00000 0.00220 0.00220 0.10137 D3 -2.01268 0.00032 0.00000 0.00113 0.00113 -2.01155 D4 0.08978 0.00065 0.00000 0.00233 0.00233 0.09210 D5 -1.91360 0.00040 0.00000 0.00142 0.00142 -1.91217 D6 2.25774 0.00010 0.00000 0.00035 0.00035 2.25809 D7 -2.04065 0.00042 0.00000 0.00150 0.00150 -2.03915 D8 2.23916 0.00017 0.00000 0.00060 0.00060 2.23976 D9 0.12731 -0.00013 0.00000 -0.00047 -0.00048 0.12684 D10 1.39031 -0.00036 0.00000 -0.00128 -0.00128 1.38903 D11 -2.80952 -0.00005 0.00000 -0.00016 -0.00016 -2.80968 D12 -0.79172 0.00018 0.00000 0.00064 0.00064 -0.79107 D13 -2.88740 -0.00006 0.00000 -0.00021 -0.00021 -2.88760 D14 -0.80404 0.00026 0.00000 0.00091 0.00091 -0.80313 D15 1.21376 0.00048 0.00000 0.00171 0.00172 1.21548 D16 -0.74835 0.00013 0.00000 0.00045 0.00045 -0.74790 D17 1.33500 0.00044 0.00000 0.00157 0.00157 1.33657 D18 -2.93038 0.00067 0.00000 0.00237 0.00237 -2.92801 D19 0.53430 0.00013 0.00000 0.00046 0.00045 0.53475 D20 -1.59916 0.00041 0.00000 0.00145 0.00144 -1.59772 D21 2.67234 0.00033 0.00000 0.00116 0.00115 2.67349 D22 2.70378 -0.00020 0.00000 -0.00071 -0.00072 2.70307 D23 0.57033 0.00008 0.00000 0.00027 0.00027 0.57060 D24 -1.44136 0.00000 0.00000 -0.00002 -0.00002 -1.44138 D25 -1.58370 0.00014 0.00000 0.00048 0.00048 -1.58322 D26 2.56603 0.00041 0.00000 0.00147 0.00147 2.56750 D27 0.55434 0.00033 0.00000 0.00118 0.00118 0.55552 D28 -0.02148 -0.00013 0.00000 -0.00047 -0.00047 -0.02196 D29 3.12841 -0.00088 0.00000 -0.00313 -0.00312 3.12528 D30 3.08503 0.00110 0.00000 0.00392 0.00392 3.08895 D31 -0.04826 0.00036 0.00000 0.00127 0.00127 -0.04699 D32 2.49945 -0.00011 0.00000 -0.00038 -0.00038 2.49907 D33 -1.64384 -0.00001 0.00000 -0.00003 -0.00003 -1.64387 D34 0.37165 0.00003 0.00000 0.00011 0.00011 0.37176 D35 -0.60931 -0.00124 0.00000 -0.00442 -0.00442 -0.61374 D36 1.53059 -0.00114 0.00000 -0.00407 -0.00407 1.52652 D37 -2.73711 -0.00110 0.00000 -0.00393 -0.00393 -2.74104 D38 0.74420 0.00070 0.00000 0.00248 0.00249 0.74669 D39 -1.34616 0.00008 0.00000 0.00030 0.00030 -1.34586 D40 2.91195 -0.00005 0.00000 -0.00016 -0.00016 2.91179 D41 -2.38961 0.00000 0.00000 0.00001 0.00001 -2.38959 D42 1.80322 -0.00061 0.00000 -0.00217 -0.00217 1.80105 D43 -0.22186 -0.00074 0.00000 -0.00263 -0.00263 -0.22450 Item Value Threshold Converged? Maximum Force 0.014053 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.033380 0.001800 NO RMS Displacement 0.008311 0.001200 NO Predicted change in Energy=-1.822561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684562 -1.282078 -0.078894 2 1 0 1.066940 -1.519264 -1.090036 3 1 0 1.006404 -2.119329 0.569507 4 6 0 -0.851287 -1.227793 -0.123060 5 1 0 -1.268758 -1.975210 0.575869 6 1 0 -1.182444 -1.544148 -1.133003 7 6 0 -0.613025 1.295258 -0.258439 8 1 0 -1.127450 2.159241 -0.664414 9 6 0 0.703350 1.225290 -0.168524 10 1 0 1.362141 2.014257 -0.510568 11 6 0 1.348169 0.009821 0.422253 12 1 0 1.244432 0.064395 1.528863 13 6 0 -1.478204 0.148540 0.167999 14 1 0 -1.694594 0.242089 1.252450 15 1 0 -2.461035 0.207201 -0.340787 16 1 0 2.434542 -0.015931 0.224045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106742 0.000000 3 H 1.106795 1.765737 0.000000 4 C 1.537443 2.167854 2.173822 0.000000 5 H 2.173617 2.904930 2.279732 1.105178 0.000000 6 H 2.159985 2.249931 2.832036 1.108931 1.764514 7 C 2.891129 3.381621 3.868779 2.537889 3.438316 8 H 3.933052 4.304404 4.937819 3.441123 4.318791 9 C 2.509040 2.917868 3.438460 2.904579 3.832301 10 H 3.392828 3.592867 4.287149 3.944657 4.900799 11 C 1.536400 2.168919 2.161427 2.581988 3.288200 12 H 2.170559 3.065634 2.397013 2.964901 3.374064 13 C 2.604838 3.292716 3.387878 1.540140 2.172681 14 H 3.123451 4.026869 3.652136 2.182602 2.357014 15 H 3.490175 3.998582 4.273700 2.167464 2.650415 16 H 2.181130 2.420156 2.565775 3.519341 4.204401 6 7 8 9 10 6 H 0.000000 7 C 3.025116 0.000000 8 H 3.733322 1.084397 0.000000 9 C 3.486577 1.321295 2.114237 0.000000 10 H 4.418663 2.117028 2.498550 1.083268 0.000000 11 C 3.352259 2.441714 3.453917 1.497389 2.210908 12 H 3.944954 2.856504 3.850281 2.126399 2.824022 13 C 2.155289 1.498448 2.204281 2.455975 3.465388 14 H 3.023794 2.135824 2.769745 2.955670 3.948727 15 H 2.308598 2.146110 2.386135 3.328589 4.232133 16 H 4.154469 3.352561 4.267144 2.166049 2.410678 11 12 13 14 15 11 C 0.000000 12 H 1.112801 0.000000 13 C 2.841174 3.044959 0.000000 14 H 3.162528 2.957339 1.109780 0.000000 15 H 3.889887 4.152887 1.108269 1.768348 0.000000 16 H 1.104606 1.767870 3.916602 4.263092 4.933102 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 0.786406 -1.198688 -0.199526 2 1 0 1.104935 -1.363908 -1.246483 3 1 0 1.202748 -2.044953 0.379690 4 6 0 -0.749049 -1.235107 -0.130353 5 1 0 -1.070071 -2.038811 0.556977 6 1 0 -1.136331 -1.522363 -1.128965 7 6 0 -0.664919 1.301302 -0.151204 8 1 0 -1.256385 2.151046 -0.473722 9 6 0 0.656337 1.306664 -0.159855 10 1 0 1.241944 2.149341 -0.506884 11 6 0 1.411354 0.105531 0.319104 12 1 0 1.387721 0.100938 1.431645 13 6 0 -1.429424 0.085461 0.276123 14 1 0 -1.569078 0.113988 1.376712 15 1 0 -2.449285 0.108911 -0.156997 16 1 0 2.479575 0.154837 0.042288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6281121 4.6065678 2.5716502 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 146.5393861821 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000371 -0.000047 0.001751 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.106946358437E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 0.001103934 -0.001141563 0.001140669 2 1 0.000205162 0.000724091 -0.000322019 3 1 -0.000017179 -0.000500405 -0.000414316 4 6 -0.001078582 -0.000237611 -0.002402316 5 1 -0.000316559 0.000511304 0.000672955 6 1 0.000143302 -0.000712619 0.000041196 7 6 -0.020307645 0.000710012 -0.004534833 8 1 -0.001570705 0.001193712 -0.000146316 9 6 0.020638180 -0.000587291 0.000730505 10 1 0.001683022 0.001345714 0.000805477 11 6 0.001222042 -0.000946616 0.003120207 12 1 0.000604697 0.000071285 0.000130492 13 6 -0.002673430 -0.000427592 0.001196168 14 1 0.000839177 0.000029213 0.000338547 15 1 -0.000547073 0.000015899 0.000655923 16 1 0.000071658 -0.000047533 -0.001012337 ------------------------------------------------------------------- Cartesian Forces: Max 0.020638180 RMS 0.004345962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022264915 RMS 0.002518026 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 8 9 10 11 12 13 14 15 30 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00809280 RMS(Int)= 0.00000849 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09144 0.00021 0.00000 0.00047 0.00047 2.09191 R2 2.09154 0.00013 0.00000 0.00029 0.00029 2.09183 R3 2.90535 0.00345 0.00000 0.00774 0.00774 2.91309 R4 2.90338 0.00164 0.00000 0.00368 0.00368 2.90706 R5 2.08848 0.00020 0.00000 0.00045 0.00045 2.08893 R6 2.09558 0.00012 0.00000 0.00028 0.00028 2.09585 R7 2.91044 0.00169 0.00000 0.00379 0.00379 2.91423 R8 2.04921 0.00175 0.00000 0.00393 0.00393 2.05314 R9 2.49689 0.02226 0.00000 0.05000 0.05000 2.54689 R10 2.83166 0.00155 0.00000 0.00347 0.00347 2.83513 R11 2.04708 0.00175 0.00000 0.00393 0.00393 2.05101 R12 2.82966 0.00165 0.00000 0.00371 0.00371 2.83336 R13 2.10289 0.00008 0.00000 0.00017 0.00017 2.10306 R14 2.08740 0.00025 0.00000 0.00057 0.00057 2.08797 R15 2.09718 0.00017 0.00000 0.00038 0.00038 2.09756 R16 2.09433 0.00018 0.00000 0.00042 0.00042 2.09474 A1 1.84694 0.00032 0.00000 0.00072 0.00072 1.84766 A2 1.90335 -0.00023 0.00000 -0.00052 -0.00052 1.90283 A3 1.90602 -0.00074 0.00000 -0.00167 -0.00167 1.90435 A4 1.91137 -0.00089 0.00000 -0.00199 -0.00199 1.90938 A5 1.89589 -0.00053 0.00000 -0.00119 -0.00119 1.89469 A6 1.99452 0.00196 0.00000 0.00440 0.00439 1.99891 A7 1.91272 -0.00110 0.00000 -0.00247 -0.00247 1.91025 A8 1.89063 -0.00012 0.00000 -0.00026 -0.00026 1.89037 A9 2.01834 0.00214 0.00000 0.00482 0.00481 2.02315 A10 1.84443 0.00034 0.00000 0.00076 0.00076 1.84519 A11 1.90825 -0.00093 0.00000 -0.00209 -0.00209 1.90616 A12 1.88125 -0.00045 0.00000 -0.00101 -0.00101 1.88024 A13 2.14158 0.00175 0.00000 0.00393 0.00392 2.14550 A14 2.02903 0.00009 0.00000 0.00019 0.00019 2.02922 A15 2.11220 -0.00183 0.00000 -0.00410 -0.00410 2.10811 A16 2.14818 0.00163 0.00000 0.00366 0.00366 2.15183 A17 2.09308 -0.00155 0.00000 -0.00348 -0.00347 2.08960 A18 2.04192 -0.00008 0.00000 -0.00018 -0.00018 2.04173 A19 1.94750 -0.00056 0.00000 -0.00125 -0.00125 1.94625 A20 1.90217 -0.00015 0.00000 -0.00033 -0.00033 1.90183 A21 1.92481 0.00045 0.00000 0.00102 0.00102 1.92583 A22 1.88850 0.00074 0.00000 0.00165 0.00165 1.89016 A23 1.95158 -0.00046 0.00000 -0.00103 -0.00103 1.95055 A24 1.84550 0.00002 0.00000 0.00005 0.00005 1.84555 A25 1.97694 -0.00058 0.00000 -0.00130 -0.00130 1.97564 A26 1.91704 -0.00028 0.00000 -0.00064 -0.00064 1.91640 A27 1.89813 0.00061 0.00000 0.00137 0.00137 1.89951 A28 1.90304 0.00045 0.00000 0.00102 0.00102 1.90406 A29 1.91865 -0.00011 0.00000 -0.00024 -0.00025 1.91840 A30 1.84546 -0.00006 0.00000 -0.00014 -0.00014 1.84532 D1 2.10565 0.00037 0.00000 0.00084 0.00084 2.10649 D2 0.10137 0.00062 0.00000 0.00138 0.00138 0.10275 D3 -2.01155 -0.00016 0.00000 -0.00036 -0.00037 -2.01192 D4 0.09210 0.00060 0.00000 0.00136 0.00136 0.09346 D5 -1.91217 0.00085 0.00000 0.00190 0.00190 -1.91027 D6 2.25809 0.00007 0.00000 0.00016 0.00015 2.25824 D7 -2.03915 0.00059 0.00000 0.00133 0.00134 -2.03781 D8 2.23976 0.00084 0.00000 0.00188 0.00188 2.24164 D9 0.12684 0.00006 0.00000 0.00013 0.00013 0.12697 D10 1.38903 -0.00031 0.00000 -0.00070 -0.00070 1.38833 D11 -2.80968 0.00016 0.00000 0.00036 0.00036 -2.80932 D12 -0.79107 0.00035 0.00000 0.00080 0.00079 -0.79028 D13 -2.88760 -0.00061 0.00000 -0.00138 -0.00138 -2.88898 D14 -0.80313 -0.00014 0.00000 -0.00032 -0.00032 -0.80345 D15 1.21548 0.00005 0.00000 0.00012 0.00012 1.21560 D16 -0.74790 -0.00081 0.00000 -0.00183 -0.00183 -0.74973 D17 1.33657 -0.00034 0.00000 -0.00077 -0.00077 1.33580 D18 -2.92801 -0.00015 0.00000 -0.00033 -0.00033 -2.92834 D19 0.53475 0.00114 0.00000 0.00256 0.00256 0.53731 D20 -1.59772 0.00116 0.00000 0.00261 0.00261 -1.59510 D21 2.67349 0.00105 0.00000 0.00236 0.00236 2.67585 D22 2.70307 0.00051 0.00000 0.00115 0.00115 2.70422 D23 0.57060 0.00054 0.00000 0.00120 0.00120 0.57180 D24 -1.44138 0.00042 0.00000 0.00095 0.00095 -1.44043 D25 -1.58322 0.00020 0.00000 0.00044 0.00044 -1.58277 D26 2.56750 0.00022 0.00000 0.00050 0.00050 2.56800 D27 0.55552 0.00011 0.00000 0.00025 0.00025 0.55577 D28 -0.02196 -0.00012 0.00000 -0.00026 -0.00026 -0.02222 D29 3.12528 0.00006 0.00000 0.00012 0.00013 3.12541 D30 3.08895 0.00017 0.00000 0.00038 0.00038 3.08933 D31 -0.04699 0.00034 0.00000 0.00076 0.00077 -0.04623 D32 2.49907 0.00048 0.00000 0.00107 0.00107 2.50014 D33 -1.64387 0.00005 0.00000 0.00011 0.00011 -1.64376 D34 0.37176 0.00017 0.00000 0.00038 0.00038 0.37214 D35 -0.61374 0.00018 0.00000 0.00040 0.00040 -0.61334 D36 1.52652 -0.00025 0.00000 -0.00056 -0.00056 1.52595 D37 -2.74104 -0.00013 0.00000 -0.00029 -0.00029 -2.74133 D38 0.74669 -0.00085 0.00000 -0.00190 -0.00191 0.74478 D39 -1.34586 -0.00080 0.00000 -0.00180 -0.00180 -1.34765 D40 2.91179 -0.00101 0.00000 -0.00228 -0.00228 2.90951 D41 -2.38959 -0.00069 0.00000 -0.00155 -0.00156 -2.39115 D42 1.80105 -0.00064 0.00000 -0.00145 -0.00145 1.79960 D43 -0.22450 -0.00086 0.00000 -0.00193 -0.00193 -0.22642 Item Value Threshold Converged? Maximum Force 0.022265 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.033920 0.001800 NO RMS Displacement 0.008091 0.001200 NO Predicted change in Energy=-1.566486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686646 -1.281618 -0.078476 2 1 0 1.069030 -1.518626 -1.089931 3 1 0 1.005915 -2.120109 0.569860 4 6 0 -0.853260 -1.226843 -0.123523 5 1 0 -1.268806 -1.974724 0.576432 6 1 0 -1.183801 -1.544254 -1.133496 7 6 0 -0.626045 1.299239 -0.261173 8 1 0 -1.144907 2.162977 -0.667587 9 6 0 0.716631 1.227786 -0.168663 10 1 0 1.380090 2.015970 -0.510080 11 6 0 1.357174 0.008532 0.423941 12 1 0 1.253870 0.062522 1.530712 13 6 0 -1.487629 0.148300 0.167629 14 1 0 -1.703460 0.240734 1.252494 15 1 0 -2.471396 0.203307 -0.340234 16 1 0 2.443691 -0.020853 0.225355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106992 0.000000 3 H 1.106950 1.766542 0.000000 4 C 1.541538 2.171239 2.176060 0.000000 5 H 2.175567 2.906934 2.279371 1.105415 0.000000 6 H 2.163474 2.253398 2.833353 1.109078 1.765328 7 C 2.901269 3.391236 3.878898 2.540012 3.439994 8 H 3.945488 4.316722 4.949963 3.445569 4.322442 9 C 2.511203 2.918167 3.440567 2.914069 3.840989 10 H 3.397240 3.595324 4.291087 3.956402 4.911497 11 C 1.538349 2.169572 2.162357 2.590731 3.294287 12 H 2.172083 3.066262 2.397623 2.973038 3.380076 13 C 2.613944 3.301000 3.394883 1.542145 2.173071 14 H 3.130758 4.033485 3.657907 2.184044 2.356744 15 H 3.499535 4.007706 4.279979 2.170404 2.651475 16 H 2.183816 2.421362 2.567637 3.527891 4.209929 6 7 8 9 10 6 H 0.000000 7 C 3.026135 0.000000 8 H 3.736596 1.086477 0.000000 9 C 3.496678 1.347755 2.142156 0.000000 10 H 4.431409 2.144817 2.534173 1.085347 0.000000 11 C 3.360552 2.463425 3.477568 1.499352 2.214211 12 H 3.952465 2.876527 3.872798 2.129400 2.827848 13 C 2.156381 1.500286 2.207706 2.477326 3.488738 14 H 3.024761 2.138327 2.773754 2.975029 3.970694 15 H 2.311089 2.147705 2.388941 3.352985 4.260110 16 H 4.162443 3.376779 4.294706 2.167276 2.412625 11 12 13 14 15 11 C 0.000000 12 H 1.112893 0.000000 13 C 2.859744 3.062870 0.000000 14 H 3.179292 2.975730 1.109982 0.000000 15 H 3.908944 4.171075 1.108489 1.768589 0.000000 16 H 1.104907 1.768215 3.935381 4.280456 4.952597 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 0.789336 -1.198093 -0.200332 2 1 0 1.107679 -1.361999 -1.247816 3 1 0 1.203934 -2.045949 0.378105 4 6 0 -0.750206 -1.235372 -0.131345 5 1 0 -1.068459 -2.040285 0.556239 6 1 0 -1.136878 -1.523060 -1.130231 7 6 0 -0.679216 1.303569 -0.151354 8 1 0 -1.275802 2.152678 -0.473120 9 6 0 0.668498 1.309873 -0.159737 10 1 0 1.258158 2.152734 -0.505951 11 6 0 1.420587 0.104741 0.319924 12 1 0 1.397728 0.098616 1.432564 13 6 0 -1.438750 0.082721 0.277008 14 1 0 -1.577483 0.109110 1.377969 15 1 0 -2.459395 0.102076 -0.155031 16 1 0 2.489024 0.151444 0.042289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979268 4.5690430 2.5513570 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 146.2159664194 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000375 -0.000073 -0.000351 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.129513860355E-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 -0.000458000 -0.000046662 0.001305531 2 1 -0.000077853 0.000792477 -0.000089870 3 1 -0.000166178 -0.000323792 -0.000538381 4 6 0.000449216 0.000649874 -0.002008580 5 1 -0.000163984 0.000625706 0.000506457 6 1 0.000419356 -0.000591120 0.000258821 7 6 0.012819246 -0.002026432 -0.001708549 8 1 0.000981166 -0.000510249 0.000702677 9 6 -0.012611729 0.000197937 -0.001049743 10 1 -0.001116129 -0.000034622 0.001290226 11 6 -0.001975089 0.000546373 0.001515058 12 1 0.000458723 0.000185348 -0.000160037 13 6 0.000889779 0.000620339 0.000267183 14 1 0.001023713 0.000099300 0.000090077 15 1 -0.000191357 -0.000074039 0.000671175 16 1 -0.000280880 -0.000110436 -0.001052045 ------------------------------------------------------------------- Cartesian Forces: Max 0.012819246 RMS 0.002722820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014039559 RMS 0.001603082 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 31 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00828794 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00001314 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 2.09191 -0.00011 0.00000 -0.00041 -0.00041 2.09150 R2 2.09183 -0.00012 0.00000 -0.00042 -0.00042 2.09141 R3 2.91309 -0.00214 0.00000 -0.00764 -0.00764 2.90544 R4 2.90706 -0.00100 0.00000 -0.00356 -0.00357 2.90349 R5 2.08893 -0.00004 0.00000 -0.00015 -0.00015 2.08878 R6 2.09585 -0.00019 0.00000 -0.00068 -0.00068 2.09517 R7 2.91423 -0.00108 0.00000 -0.00385 -0.00385 2.91038 R8 2.05314 -0.00114 0.00000 -0.00405 -0.00405 2.04910 R9 2.54689 -0.01404 0.00000 -0.05000 -0.05000 2.49689 R10 2.83513 -0.00096 0.00000 -0.00342 -0.00342 2.83171 R11 2.05101 -0.00111 0.00000 -0.00396 -0.00396 2.04704 R12 2.83336 -0.00096 0.00000 -0.00341 -0.00341 2.82996 R13 2.10306 -0.00019 0.00000 -0.00069 -0.00069 2.10238 R14 2.08797 -0.00008 0.00000 -0.00030 -0.00030 2.08767 R15 2.09756 -0.00010 0.00000 -0.00037 -0.00037 2.09720 R16 2.09474 -0.00014 0.00000 -0.00050 -0.00050 2.09424 A1 1.84766 -0.00012 0.00000 -0.00043 -0.00043 1.84723 A2 1.90283 0.00016 0.00000 0.00055 0.00055 1.90339 A3 1.90435 0.00024 0.00000 0.00086 0.00086 1.90521 A4 1.90938 0.00050 0.00000 0.00177 0.00177 1.91115 A5 1.89469 0.00056 0.00000 0.00200 0.00200 1.89670 A6 1.99891 -0.00125 0.00000 -0.00447 -0.00447 1.99444 A7 1.91025 0.00056 0.00000 0.00199 0.00199 1.91225 A8 1.89037 0.00026 0.00000 0.00093 0.00093 1.89130 A9 2.02315 -0.00153 0.00000 -0.00544 -0.00544 2.01771 A10 1.84519 -0.00016 0.00000 -0.00056 -0.00056 1.84463 A11 1.90616 0.00017 0.00000 0.00061 0.00061 1.90677 A12 1.88024 0.00080 0.00000 0.00286 0.00286 1.88310 A13 2.14550 -0.00098 0.00000 -0.00349 -0.00350 2.14201 A14 2.02922 0.00008 0.00000 0.00027 0.00027 2.02948 A15 2.10811 0.00093 0.00000 0.00332 0.00332 2.11142 A16 2.15183 -0.00100 0.00000 -0.00355 -0.00355 2.14828 A17 2.08960 0.00098 0.00000 0.00349 0.00349 2.09310 A18 2.04173 0.00002 0.00000 0.00007 0.00006 2.04180 A19 1.94625 0.00017 0.00000 0.00061 0.00061 1.94686 A20 1.90183 0.00042 0.00000 0.00151 0.00151 1.90334 A21 1.92583 -0.00054 0.00000 -0.00191 -0.00191 1.92392 A22 1.89016 -0.00010 0.00000 -0.00037 -0.00037 1.88979 A23 1.95055 -0.00013 0.00000 -0.00048 -0.00048 1.95008 A24 1.84555 0.00020 0.00000 0.00073 0.00073 1.84628 A25 1.97564 0.00025 0.00000 0.00087 0.00088 1.97652 A26 1.91640 0.00018 0.00000 0.00066 0.00066 1.91706 A27 1.89951 -0.00035 0.00000 -0.00124 -0.00124 1.89826 A28 1.90406 -0.00047 0.00000 -0.00166 -0.00166 1.90240 A29 1.91840 0.00025 0.00000 0.00087 0.00088 1.91928 A30 1.84532 0.00014 0.00000 0.00048 0.00048 1.84580 D1 2.10649 0.00080 0.00000 0.00285 0.00286 2.10934 D2 0.10275 0.00055 0.00000 0.00196 0.00196 0.10471 D3 -2.01192 0.00034 0.00000 0.00122 0.00122 -2.01070 D4 0.09346 0.00059 0.00000 0.00209 0.00209 0.09555 D5 -1.91027 0.00033 0.00000 0.00119 0.00119 -1.90908 D6 2.25824 0.00013 0.00000 0.00045 0.00045 2.25869 D7 -2.03781 0.00036 0.00000 0.00127 0.00127 -2.03654 D8 2.24164 0.00011 0.00000 0.00037 0.00037 2.24201 D9 0.12697 -0.00010 0.00000 -0.00037 -0.00037 0.12660 D10 1.38833 -0.00032 0.00000 -0.00114 -0.00114 1.38719 D11 -2.80932 -0.00007 0.00000 -0.00024 -0.00024 -2.80957 D12 -0.79028 0.00012 0.00000 0.00044 0.00044 -0.78984 D13 -2.88898 -0.00003 0.00000 -0.00011 -0.00011 -2.88909 D14 -0.80345 0.00022 0.00000 0.00079 0.00079 -0.80266 D15 1.21560 0.00041 0.00000 0.00147 0.00147 1.21706 D16 -0.74973 0.00017 0.00000 0.00061 0.00061 -0.74912 D17 1.33580 0.00042 0.00000 0.00151 0.00151 1.33731 D18 -2.92834 0.00062 0.00000 0.00219 0.00219 -2.92615 D19 0.53731 0.00003 0.00000 0.00012 0.00012 0.53743 D20 -1.59510 0.00033 0.00000 0.00118 0.00117 -1.59393 D21 2.67585 0.00026 0.00000 0.00093 0.00093 2.67678 D22 2.70422 -0.00022 0.00000 -0.00078 -0.00079 2.70343 D23 0.57180 0.00008 0.00000 0.00027 0.00027 0.57207 D24 -1.44043 0.00001 0.00000 0.00003 0.00003 -1.44040 D25 -1.58277 0.00011 0.00000 0.00038 0.00038 -1.58239 D26 2.56800 0.00040 0.00000 0.00143 0.00143 2.56943 D27 0.55577 0.00033 0.00000 0.00119 0.00119 0.55696 D28 -0.02222 -0.00011 0.00000 -0.00038 -0.00038 -0.02259 D29 3.12541 -0.00077 0.00000 -0.00273 -0.00273 3.12268 D30 3.08933 0.00103 0.00000 0.00367 0.00367 3.09300 D31 -0.04623 0.00037 0.00000 0.00132 0.00132 -0.04491 D32 2.50014 -0.00012 0.00000 -0.00044 -0.00044 2.49970 D33 -1.64376 -0.00006 0.00000 -0.00021 -0.00021 -1.64397 D34 0.37214 -0.00002 0.00000 -0.00009 -0.00009 0.37205 D35 -0.61334 -0.00117 0.00000 -0.00416 -0.00417 -0.61750 D36 1.52595 -0.00110 0.00000 -0.00393 -0.00394 1.52202 D37 -2.74133 -0.00107 0.00000 -0.00381 -0.00381 -2.74515 D38 0.74478 0.00063 0.00000 0.00223 0.00224 0.74702 D39 -1.34765 0.00007 0.00000 0.00024 0.00024 -1.34741 D40 2.90951 -0.00004 0.00000 -0.00016 -0.00016 2.90935 D41 -2.39115 0.00001 0.00000 0.00004 0.00004 -2.39111 D42 1.79960 -0.00055 0.00000 -0.00196 -0.00196 1.79764 D43 -0.22642 -0.00066 0.00000 -0.00235 -0.00236 -0.22878 Item Value Threshold Converged? Maximum Force 0.014040 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.033445 0.001800 NO RMS Displacement 0.008291 0.001200 NO Predicted change in Energy=-1.905401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684383 -1.282025 -0.078896 2 1 0 1.067601 -1.517476 -1.090163 3 1 0 1.005613 -2.120154 0.568559 4 6 0 -0.851492 -1.227896 -0.124127 5 1 0 -1.268939 -1.974169 0.576291 6 1 0 -1.182639 -1.545797 -1.133351 7 6 0 -0.613057 1.294707 -0.260794 8 1 0 -1.127478 2.159119 -0.665697 9 6 0 0.703195 1.224963 -0.168896 10 1 0 1.362392 2.014529 -0.508708 11 6 0 1.347400 0.009762 0.423505 12 1 0 1.244175 0.064426 1.529885 13 6 0 -1.477895 0.148466 0.167715 14 1 0 -1.691278 0.242751 1.252706 15 1 0 -2.461909 0.206870 -0.338705 16 1 0 2.433674 -0.015739 0.223936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106776 0.000000 3 H 1.106728 1.765905 0.000000 4 C 1.537495 2.167948 2.173655 0.000000 5 H 2.173431 2.906038 2.279244 1.105337 0.000000 6 H 2.160376 2.250832 2.831048 1.108717 1.764604 7 C 2.890673 3.379474 3.869005 2.537530 3.437506 8 H 3.933020 4.303010 4.938182 3.441124 4.318172 9 C 2.508673 2.915904 3.438765 2.904406 3.831326 10 H 3.392890 3.591664 4.287587 3.944934 4.900085 11 C 1.536461 2.168395 2.162037 2.582020 3.287028 12 H 2.171285 3.065656 2.398636 2.966088 3.373567 13 C 2.604337 3.291986 3.387495 1.540106 2.171676 14 H 3.121198 4.024780 3.650288 2.182594 2.355980 15 H 3.490482 3.999438 4.273392 2.167497 2.649024 16 H 2.180643 2.418311 2.566454 3.518919 4.203444 6 7 8 9 10 6 H 0.000000 7 C 3.025598 0.000000 8 H 3.734721 1.084334 0.000000 9 C 3.487643 1.321298 2.114432 0.000000 10 H 4.420778 2.117074 2.499000 1.083249 0.000000 11 C 3.353306 2.441872 3.454144 1.497548 2.210958 12 H 3.946527 2.858223 3.851370 2.127290 2.823604 13 C 2.156496 1.498477 2.204561 2.455464 3.465107 14 H 3.025044 2.135382 2.769586 2.952828 3.945463 15 H 2.310808 2.146559 2.387238 3.329149 4.233416 16 H 4.154639 3.351836 4.266527 2.165228 2.409647 11 12 13 14 15 11 C 0.000000 12 H 1.112529 0.000000 13 C 2.840239 3.045035 0.000000 14 H 3.158389 2.953898 1.109788 0.000000 15 H 3.889814 4.152949 1.108222 1.768545 0.000000 16 H 1.104749 1.768286 3.915417 4.259157 4.932834 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 0.781179 -1.201812 -0.199843 2 1 0 1.099173 -1.366411 -1.247096 3 1 0 1.193629 -2.050790 0.378058 4 6 0 -0.754475 -1.231870 -0.130902 5 1 0 -1.078433 -2.033259 0.558008 6 1 0 -1.143366 -1.518892 -1.128716 7 6 0 -0.659557 1.303791 -0.152687 8 1 0 -1.247545 2.156454 -0.473648 9 6 0 0.661720 1.303700 -0.160064 10 1 0 1.251229 2.144471 -0.505045 11 6 0 1.411421 0.099465 0.319954 12 1 0 1.388865 0.094910 1.432245 13 6 0 -1.428481 0.091507 0.276915 14 1 0 -1.564416 0.121310 1.377943 15 1 0 -2.449458 0.118898 -0.153215 16 1 0 2.479476 0.144621 0.041226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6288592 4.6065161 2.5724943 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 146.5439311860 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000371 -0.000045 0.002462 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.111181453505E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 0.001052215 -0.001112863 0.001078919 2 1 0.000184085 0.000671452 -0.000318278 3 1 0.000024109 -0.000470379 -0.000396253 4 6 -0.001059975 -0.000310354 -0.002033660 5 1 -0.000305134 0.000441578 0.000589162 6 1 0.000123687 -0.000616735 0.000004821 7 6 -0.020298190 0.000788912 -0.004271356 8 1 -0.001564729 0.001141598 -0.000271925 9 6 0.020607387 -0.000516299 0.000946780 10 1 0.001684097 0.001308231 0.000719500 11 6 0.001339136 -0.000947563 0.002756692 12 1 0.000548489 0.000082468 0.000138943 13 6 -0.002687696 -0.000422915 0.000951996 14 1 0.000802715 0.000003405 0.000338173 15 1 -0.000537036 0.000034337 0.000650317 16 1 0.000086839 -0.000074874 -0.000883831 ------------------------------------------------------------------- Cartesian Forces: Max 0.020607387 RMS 0.004324481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022276084 RMS 0.002516204 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 8 9 10 11 12 13 14 15 32 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00809882 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09150 0.00021 0.00000 0.00048 0.00048 2.09198 R2 2.09141 0.00013 0.00000 0.00029 0.00029 2.09171 R3 2.90544 0.00345 0.00000 0.00774 0.00774 2.91318 R4 2.90349 0.00164 0.00000 0.00369 0.00369 2.90718 R5 2.08878 0.00019 0.00000 0.00043 0.00043 2.08921 R6 2.09517 0.00014 0.00000 0.00030 0.00030 2.09547 R7 2.91038 0.00169 0.00000 0.00379 0.00379 2.91417 R8 2.04910 0.00175 0.00000 0.00394 0.00394 2.05303 R9 2.49689 0.02228 0.00000 0.05000 0.05000 2.54689 R10 2.83171 0.00155 0.00000 0.00347 0.00347 2.83518 R11 2.04704 0.00175 0.00000 0.00393 0.00393 2.05098 R12 2.82996 0.00164 0.00000 0.00368 0.00368 2.83364 R13 2.10238 0.00009 0.00000 0.00021 0.00021 2.10258 R14 2.08767 0.00025 0.00000 0.00055 0.00055 2.08823 R15 2.09720 0.00018 0.00000 0.00040 0.00040 2.09759 R16 2.09424 0.00018 0.00000 0.00041 0.00041 2.09464 A1 1.84723 0.00032 0.00000 0.00071 0.00071 1.84794 A2 1.90339 -0.00024 0.00000 -0.00055 -0.00055 1.90284 A3 1.90521 -0.00073 0.00000 -0.00165 -0.00165 1.90356 A4 1.91115 -0.00087 0.00000 -0.00196 -0.00195 1.90919 A5 1.89670 -0.00055 0.00000 -0.00123 -0.00123 1.89547 A6 1.99444 0.00197 0.00000 0.00441 0.00441 1.99885 A7 1.91225 -0.00109 0.00000 -0.00244 -0.00243 1.90982 A8 1.89130 -0.00014 0.00000 -0.00031 -0.00031 1.89099 A9 2.01771 0.00216 0.00000 0.00484 0.00484 2.02255 A10 1.84463 0.00034 0.00000 0.00076 0.00076 1.84539 A11 1.90677 -0.00088 0.00000 -0.00198 -0.00198 1.90479 A12 1.88310 -0.00051 0.00000 -0.00115 -0.00115 1.88195 A13 2.14201 0.00174 0.00000 0.00390 0.00390 2.14590 A14 2.02948 0.00007 0.00000 0.00016 0.00016 2.02965 A15 2.11142 -0.00181 0.00000 -0.00405 -0.00405 2.10738 A16 2.14828 0.00163 0.00000 0.00365 0.00365 2.15193 A17 2.09310 -0.00155 0.00000 -0.00347 -0.00346 2.08963 A18 2.04180 -0.00008 0.00000 -0.00018 -0.00018 2.04161 A19 1.94686 -0.00053 0.00000 -0.00120 -0.00120 1.94566 A20 1.90334 -0.00018 0.00000 -0.00040 -0.00040 1.90294 A21 1.92392 0.00047 0.00000 0.00105 0.00104 1.92496 A22 1.88979 0.00070 0.00000 0.00156 0.00156 1.89135 A23 1.95008 -0.00042 0.00000 -0.00093 -0.00093 1.94914 A24 1.84628 0.00001 0.00000 0.00001 0.00001 1.84629 A25 1.97652 -0.00057 0.00000 -0.00127 -0.00127 1.97524 A26 1.91706 -0.00031 0.00000 -0.00069 -0.00070 1.91637 A27 1.89826 0.00063 0.00000 0.00141 0.00141 1.89967 A28 1.90240 0.00045 0.00000 0.00102 0.00102 1.90341 A29 1.91928 -0.00011 0.00000 -0.00024 -0.00024 1.91904 A30 1.84580 -0.00007 0.00000 -0.00015 -0.00015 1.84565 D1 2.10934 0.00031 0.00000 0.00069 0.00069 2.11003 D2 0.10471 0.00055 0.00000 0.00124 0.00124 0.10595 D3 -2.01070 -0.00014 0.00000 -0.00032 -0.00032 -2.01102 D4 0.09555 0.00054 0.00000 0.00122 0.00122 0.09677 D5 -1.90908 0.00079 0.00000 0.00177 0.00177 -1.90731 D6 2.25869 0.00009 0.00000 0.00021 0.00021 2.25890 D7 -2.03654 0.00054 0.00000 0.00120 0.00121 -2.03534 D8 2.24201 0.00078 0.00000 0.00176 0.00176 2.24377 D9 0.12660 0.00009 0.00000 0.00020 0.00020 0.12680 D10 1.38719 -0.00028 0.00000 -0.00062 -0.00062 1.38657 D11 -2.80957 0.00014 0.00000 0.00032 0.00031 -2.80925 D12 -0.78984 0.00031 0.00000 0.00069 0.00068 -0.78916 D13 -2.88909 -0.00059 0.00000 -0.00133 -0.00132 -2.89042 D14 -0.80266 -0.00017 0.00000 -0.00039 -0.00039 -0.80305 D15 1.21706 -0.00001 0.00000 -0.00002 -0.00002 1.21704 D16 -0.74912 -0.00078 0.00000 -0.00174 -0.00174 -0.75086 D17 1.33731 -0.00036 0.00000 -0.00081 -0.00081 1.33650 D18 -2.92615 -0.00020 0.00000 -0.00044 -0.00044 -2.92659 D19 0.53743 0.00106 0.00000 0.00238 0.00238 0.53981 D20 -1.59393 0.00109 0.00000 0.00246 0.00246 -1.59147 D21 2.67678 0.00099 0.00000 0.00223 0.00223 2.67902 D22 2.70343 0.00050 0.00000 0.00112 0.00112 2.70455 D23 0.57207 0.00053 0.00000 0.00120 0.00120 0.57327 D24 -1.44040 0.00043 0.00000 0.00097 0.00097 -1.43943 D25 -1.58239 0.00017 0.00000 0.00039 0.00039 -1.58200 D26 2.56943 0.00021 0.00000 0.00047 0.00047 2.56991 D27 0.55696 0.00011 0.00000 0.00025 0.00025 0.55721 D28 -0.02259 -0.00009 0.00000 -0.00020 -0.00020 -0.02280 D29 3.12268 0.00016 0.00000 0.00035 0.00035 3.12303 D30 3.09300 0.00010 0.00000 0.00023 0.00023 3.09323 D31 -0.04491 0.00035 0.00000 0.00078 0.00078 -0.04413 D32 2.49970 0.00046 0.00000 0.00103 0.00103 2.50072 D33 -1.64397 0.00000 0.00000 0.00001 0.00001 -1.64396 D34 0.37205 0.00012 0.00000 0.00027 0.00027 0.37232 D35 -0.61750 0.00025 0.00000 0.00056 0.00056 -0.61694 D36 1.52202 -0.00021 0.00000 -0.00046 -0.00046 1.52156 D37 -2.74515 -0.00009 0.00000 -0.00020 -0.00020 -2.74535 D38 0.74702 -0.00091 0.00000 -0.00205 -0.00205 0.74497 D39 -1.34741 -0.00082 0.00000 -0.00183 -0.00183 -1.34924 D40 2.90935 -0.00101 0.00000 -0.00227 -0.00227 2.90709 D41 -2.39111 -0.00069 0.00000 -0.00154 -0.00154 -2.39265 D42 1.79764 -0.00059 0.00000 -0.00132 -0.00132 1.79632 D43 -0.22878 -0.00078 0.00000 -0.00176 -0.00176 -0.23054 Item Value Threshold Converged? Maximum Force 0.022276 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.033886 0.001800 NO RMS Displacement 0.008097 0.001200 NO Predicted change in Energy=-1.622370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686466 -1.281569 -0.078471 2 1 0 1.069616 -1.516893 -1.090067 3 1 0 1.005196 -2.120901 0.568927 4 6 0 -0.853467 -1.226956 -0.124512 5 1 0 -1.268985 -1.973744 0.576860 6 1 0 -1.183999 -1.545832 -1.133807 7 6 0 -0.626072 1.298698 -0.263466 8 1 0 -1.144918 2.162823 -0.668915 9 6 0 0.716482 1.227495 -0.168953 10 1 0 1.380324 2.016272 -0.508196 11 6 0 1.356447 0.008480 0.425134 12 1 0 1.253649 0.062542 1.531693 13 6 0 -1.487347 0.148231 0.167319 14 1 0 -1.700257 0.241392 1.252715 15 1 0 -2.472258 0.202989 -0.338236 16 1 0 2.442867 -0.020690 0.225236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107027 0.000000 3 H 1.106884 1.766703 0.000000 4 C 1.541589 2.171316 2.175920 0.000000 5 H 2.175397 2.907992 2.278952 1.105563 0.000000 6 H 2.163841 2.254226 2.832417 1.108878 1.765422 7 C 2.900819 3.389126 3.879120 2.539674 3.439238 8 H 3.945431 4.315303 4.950307 3.445565 4.321867 9 C 2.510873 2.916302 3.440869 2.913940 3.840084 10 H 3.397331 3.594213 4.291517 3.956711 4.910847 11 C 1.538415 2.169071 2.162942 2.590779 3.293195 12 H 2.172776 3.066286 2.399182 2.974182 3.379623 13 C 2.613465 3.300260 3.394557 1.542111 2.172138 14 H 3.128563 4.031425 3.656155 2.183999 2.355759 15 H 3.499847 4.008506 4.279732 2.170462 2.650176 16 H 2.183345 2.419600 2.568250 3.527495 4.209027 6 7 8 9 10 6 H 0.000000 7 C 3.026570 0.000000 8 H 3.737884 1.086418 0.000000 9 C 3.497730 1.347758 2.142338 0.000000 10 H 4.433478 2.144861 2.534591 1.085331 0.000000 11 C 3.361555 2.463577 3.477781 1.499497 2.214250 12 H 3.953971 2.878198 3.873884 2.130225 2.827411 13 C 2.157497 1.500315 2.207969 2.476843 3.488471 14 H 3.025918 2.137890 2.773619 2.972232 3.967491 15 H 2.313206 2.148156 2.390006 3.353555 4.261369 16 H 4.162597 3.376092 4.294116 2.166507 2.411667 11 12 13 14 15 11 C 0.000000 12 H 1.112638 0.000000 13 C 2.858874 3.062991 0.000000 14 H 3.175308 2.972436 1.109998 0.000000 15 H 3.908907 4.171180 1.108438 1.768781 0.000000 16 H 1.105042 1.768614 3.934268 4.276666 4.952372 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 0.785902 -1.200066 -0.200646 2 1 0 1.103893 -1.362935 -1.248437 3 1 0 1.197936 -2.049971 0.376486 4 6 0 -0.753792 -1.233274 -0.131833 5 1 0 -1.073794 -2.036408 0.557257 6 1 0 -1.141645 -1.521233 -1.129961 7 6 0 -0.675785 1.305115 -0.152793 8 1 0 -1.270159 2.156241 -0.473117 9 6 0 0.671952 1.307889 -0.159885 10 1 0 1.264234 2.149705 -0.504110 11 6 0 1.420534 0.100764 0.320702 12 1 0 1.398740 0.094627 1.433109 13 6 0 -1.437984 0.086662 0.277751 14 1 0 -1.573142 0.114115 1.379147 15 1 0 -2.459756 0.108446 -0.151365 16 1 0 2.488736 0.144872 0.041211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978839 4.5697169 2.5521318 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 146.2201613312 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000376 -0.000072 -0.001097 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.133503430357E-02 A.U. after 11 cycles NFock= 10 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 -0.000506287 -0.000013892 0.001241619 2 1 -0.000097387 0.000741584 -0.000085155 3 1 -0.000128660 -0.000295068 -0.000520184 4 6 0.000468038 0.000583367 -0.001664804 5 1 -0.000153302 0.000560934 0.000427570 6 1 0.000401098 -0.000503332 0.000225094 7 6 0.012821431 -0.001945426 -0.001406365 8 1 0.000985634 -0.000558089 0.000585421 9 6 -0.012639078 0.000258937 -0.000896354 10 1 -0.001115950 -0.000071254 0.001203606 11 6 -0.001865321 0.000537912 0.001173864 12 1 0.000406954 0.000194235 -0.000151706 13 6 0.000883971 0.000625010 0.000047861 14 1 0.000986102 0.000076626 0.000087438 15 1 -0.000180321 -0.000057176 0.000662539 16 1 -0.000266920 -0.000134366 -0.000930444 ------------------------------------------------------------------- Cartesian Forces: Max 0.012821431 RMS 0.002704595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014026879 RMS 0.001597194 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 33 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00827085 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09198 -0.00011 0.00000 -0.00040 -0.00040 2.09157 R2 2.09171 -0.00012 0.00000 -0.00042 -0.00042 2.09129 R3 2.91318 -0.00215 0.00000 -0.00766 -0.00766 2.90552 R4 2.90718 -0.00100 0.00000 -0.00357 -0.00358 2.90360 R5 2.08921 -0.00005 0.00000 -0.00018 -0.00018 2.08903 R6 2.09547 -0.00018 0.00000 -0.00064 -0.00064 2.09483 R7 2.91417 -0.00108 0.00000 -0.00385 -0.00385 2.91032 R8 2.05303 -0.00113 0.00000 -0.00404 -0.00404 2.04899 R9 2.54689 -0.01403 0.00000 -0.05000 -0.05000 2.49690 R10 2.83518 -0.00096 0.00000 -0.00343 -0.00343 2.83175 R11 2.05098 -0.00111 0.00000 -0.00396 -0.00396 2.04702 R12 2.83364 -0.00096 0.00000 -0.00344 -0.00343 2.83020 R13 2.10258 -0.00018 0.00000 -0.00064 -0.00064 2.10194 R14 2.08823 -0.00009 0.00000 -0.00032 -0.00032 2.08790 R15 2.09759 -0.00010 0.00000 -0.00035 -0.00035 2.09724 R16 2.09464 -0.00014 0.00000 -0.00052 -0.00052 2.09413 A1 1.84794 -0.00013 0.00000 -0.00045 -0.00045 1.84749 A2 1.90284 0.00014 0.00000 0.00051 0.00051 1.90335 A3 1.90356 0.00025 0.00000 0.00090 0.00089 1.90445 A4 1.90919 0.00051 0.00000 0.00183 0.00183 1.91102 A5 1.89547 0.00055 0.00000 0.00194 0.00195 1.89742 A6 1.99885 -0.00125 0.00000 -0.00444 -0.00445 1.99441 A7 1.90982 0.00057 0.00000 0.00204 0.00204 1.91186 A8 1.89099 0.00024 0.00000 0.00087 0.00087 1.89187 A9 2.02255 -0.00151 0.00000 -0.00539 -0.00540 2.01715 A10 1.84539 -0.00016 0.00000 -0.00056 -0.00056 1.84482 A11 1.90479 0.00021 0.00000 0.00076 0.00075 1.90555 A12 1.88195 0.00075 0.00000 0.00267 0.00267 1.88463 A13 2.14590 -0.00099 0.00000 -0.00353 -0.00353 2.14237 A14 2.02965 0.00007 0.00000 0.00024 0.00024 2.02988 A15 2.10738 0.00094 0.00000 0.00337 0.00337 2.11074 A16 2.15193 -0.00100 0.00000 -0.00357 -0.00357 2.14836 A17 2.08963 0.00099 0.00000 0.00351 0.00352 2.09315 A18 2.04161 0.00002 0.00000 0.00007 0.00006 2.04168 A19 1.94566 0.00019 0.00000 0.00068 0.00068 1.94634 A20 1.90294 0.00040 0.00000 0.00141 0.00141 1.90436 A21 1.92496 -0.00052 0.00000 -0.00187 -0.00187 1.92310 A22 1.89135 -0.00014 0.00000 -0.00050 -0.00050 1.89086 A23 1.94914 -0.00009 0.00000 -0.00033 -0.00033 1.94882 A24 1.84629 0.00019 0.00000 0.00067 0.00067 1.84697 A25 1.97524 0.00026 0.00000 0.00092 0.00092 1.97616 A26 1.91637 0.00017 0.00000 0.00059 0.00059 1.91696 A27 1.89967 -0.00034 0.00000 -0.00120 -0.00120 1.89847 A28 1.90341 -0.00047 0.00000 -0.00167 -0.00167 1.90174 A29 1.91904 0.00025 0.00000 0.00088 0.00089 1.91993 A30 1.84565 0.00013 0.00000 0.00046 0.00046 1.84611 D1 2.11003 0.00074 0.00000 0.00263 0.00264 2.11266 D2 0.10595 0.00049 0.00000 0.00175 0.00175 0.10770 D3 -2.01102 0.00036 0.00000 0.00127 0.00127 -2.00975 D4 0.09677 0.00053 0.00000 0.00189 0.00189 0.09865 D5 -1.90731 0.00028 0.00000 0.00100 0.00100 -1.90631 D6 2.25890 0.00015 0.00000 0.00053 0.00052 2.25942 D7 -2.03534 0.00030 0.00000 0.00108 0.00108 -2.03425 D8 2.24377 0.00006 0.00000 0.00020 0.00020 2.24397 D9 0.12680 -0.00008 0.00000 -0.00028 -0.00028 0.12652 D10 1.38657 -0.00029 0.00000 -0.00102 -0.00103 1.38554 D11 -2.80925 -0.00008 0.00000 -0.00030 -0.00030 -2.80955 D12 -0.78916 0.00008 0.00000 0.00028 0.00028 -0.78888 D13 -2.89042 -0.00001 0.00000 -0.00003 -0.00003 -2.89045 D14 -0.80305 0.00019 0.00000 0.00069 0.00069 -0.80236 D15 1.21704 0.00036 0.00000 0.00127 0.00127 1.21831 D16 -0.75086 0.00021 0.00000 0.00074 0.00074 -0.75013 D17 1.33650 0.00041 0.00000 0.00146 0.00146 1.33796 D18 -2.92659 0.00057 0.00000 0.00204 0.00204 -2.92455 D19 0.53981 -0.00004 0.00000 -0.00015 -0.00016 0.53965 D20 -1.59147 0.00026 0.00000 0.00094 0.00093 -1.59054 D21 2.67902 0.00021 0.00000 0.00073 0.00073 2.67974 D22 2.70455 -0.00023 0.00000 -0.00083 -0.00083 2.70372 D23 0.57327 0.00007 0.00000 0.00026 0.00026 0.57353 D24 -1.43943 0.00002 0.00000 0.00006 0.00006 -1.43937 D25 -1.58200 0.00009 0.00000 0.00031 0.00031 -1.58169 D26 2.56991 0.00039 0.00000 0.00140 0.00140 2.57130 D27 0.55721 0.00033 0.00000 0.00119 0.00119 0.55840 D28 -0.02280 -0.00008 0.00000 -0.00028 -0.00028 -0.02308 D29 3.12303 -0.00067 0.00000 -0.00240 -0.00239 3.12063 D30 3.09323 0.00097 0.00000 0.00346 0.00345 3.09669 D31 -0.04413 0.00038 0.00000 0.00134 0.00134 -0.04279 D32 2.50072 -0.00014 0.00000 -0.00051 -0.00051 2.50021 D33 -1.64396 -0.00010 0.00000 -0.00035 -0.00035 -1.64431 D34 0.37232 -0.00007 0.00000 -0.00025 -0.00025 0.37207 D35 -0.61694 -0.00111 0.00000 -0.00396 -0.00396 -0.62091 D36 1.52156 -0.00106 0.00000 -0.00379 -0.00380 1.51776 D37 -2.74535 -0.00104 0.00000 -0.00369 -0.00370 -2.74905 D38 0.74497 0.00057 0.00000 0.00204 0.00204 0.74702 D39 -1.34924 0.00006 0.00000 0.00020 0.00020 -1.34904 D40 2.90709 -0.00004 0.00000 -0.00014 -0.00013 2.90695 D41 -2.39265 0.00002 0.00000 0.00007 0.00007 -2.39259 D42 1.79632 -0.00050 0.00000 -0.00177 -0.00178 1.79454 D43 -0.23054 -0.00059 0.00000 -0.00211 -0.00211 -0.23265 Item Value Threshold Converged? Maximum Force 0.014027 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.033501 0.001800 NO RMS Displacement 0.008274 0.001200 NO Predicted change in Energy=-1.993533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684202 -1.281978 -0.078880 2 1 0 1.068074 -1.515825 -1.090312 3 1 0 1.004999 -2.120895 0.567655 4 6 0 -0.851692 -1.228014 -0.125001 5 1 0 -1.269107 -1.973271 0.576725 6 1 0 -1.182832 -1.547260 -1.133607 7 6 0 -0.613082 1.294198 -0.262949 8 1 0 -1.127465 2.158942 -0.667042 9 6 0 0.703050 1.224716 -0.169103 10 1 0 1.362596 2.014861 -0.506844 11 6 0 1.346733 0.009711 0.424598 12 1 0 1.243992 0.064439 1.530790 13 6 0 -1.477646 0.148404 0.167379 14 1 0 -1.688241 0.243368 1.252883 15 1 0 -2.462745 0.206576 -0.336830 16 1 0 2.432909 -0.015635 0.223801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106813 0.000000 3 H 1.106662 1.766053 0.000000 4 C 1.537534 2.167985 2.173549 0.000000 5 H 2.173274 2.907006 2.278911 1.105469 0.000000 6 H 2.160704 2.251542 2.830187 1.108539 1.764699 7 C 2.890244 3.377431 3.869231 2.537226 3.436826 8 H 3.932938 4.301564 4.938511 3.441123 4.317661 9 C 2.508388 2.914178 3.439055 2.904317 3.830507 10 H 3.393011 3.590671 4.287996 3.945265 4.899508 11 C 1.536522 2.167916 2.162575 2.582072 3.286028 12 H 2.171921 3.065673 2.400090 2.967148 3.373154 13 C 2.603886 3.291220 3.387251 1.540075 2.170842 14 H 3.119096 4.022759 3.648674 2.182509 2.355069 15 H 3.490789 4.000135 4.273227 2.167582 2.647845 16 H 2.180187 2.416658 2.566960 3.518541 4.202596 6 7 8 9 10 6 H 0.000000 7 C 3.025979 0.000000 8 H 3.735865 1.084280 0.000000 9 C 3.488650 1.321301 2.114594 0.000000 10 H 4.422754 2.117107 2.499365 1.083236 0.000000 11 C 3.354231 2.442028 3.454349 1.497680 2.210987 12 H 3.947918 2.859812 3.852430 2.128026 2.823148 13 C 2.157489 1.498498 2.204801 2.455016 3.464854 14 H 3.026074 2.134937 2.769477 2.950146 3.942389 15 H 2.312785 2.147006 2.388251 3.329714 4.234623 16 H 4.154758 3.351216 4.265987 2.164545 2.408802 11 12 13 14 15 11 C 0.000000 12 H 1.112300 0.000000 13 C 2.839457 3.045201 0.000000 14 H 3.154635 2.950803 1.109814 0.000000 15 H 3.889813 4.153083 1.108165 1.768727 0.000000 16 H 1.104871 1.768659 3.914400 4.255581 4.932657 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 0.775700 -1.205086 -0.200143 2 1 0 1.092984 -1.369276 -1.247715 3 1 0 1.184232 -2.056735 0.376483 4 6 0 -0.760114 -1.228496 -0.131306 5 1 0 -1.087172 -2.027606 0.558996 6 1 0 -1.150667 -1.515008 -1.128420 7 6 0 -0.653914 1.306405 -0.154044 8 1 0 -1.238215 2.162004 -0.473743 9 6 0 0.667361 1.300642 -0.160142 10 1 0 1.260874 2.139352 -0.503227 11 6 0 1.411552 0.093135 0.320638 12 1 0 1.390016 0.088596 1.432720 13 6 0 -1.427574 0.097831 0.277577 14 1 0 -1.560024 0.128853 1.379023 15 1 0 -2.449544 0.129406 -0.149751 16 1 0 2.479454 0.133828 0.040157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6295246 4.6064498 2.5732017 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 146.5478510554 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000370 -0.000042 0.003306 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.114663996476E-02 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 0.001010772 -0.001080305 0.001012786 2 1 0.000168230 0.000623096 -0.000313412 3 1 0.000056172 -0.000444726 -0.000377861 4 6 -0.001046642 -0.000369026 -0.001730774 5 1 -0.000296746 0.000382906 0.000518405 6 1 0.000107557 -0.000539859 -0.000024567 7 6 -0.020292697 0.000858858 -0.004043408 8 1 -0.001560191 0.001097691 -0.000379396 9 6 0.020584286 -0.000457999 0.001118341 10 1 0.001685039 0.001275511 0.000645242 11 6 0.001433761 -0.000953060 0.002458055 12 1 0.000502138 0.000089397 0.000145776 13 6 -0.002688990 -0.000423280 0.000769524 14 1 0.000763217 -0.000015905 0.000334768 15 1 -0.000526232 0.000049380 0.000639141 16 1 0.000100326 -0.000092679 -0.000772621 ------------------------------------------------------------------- Cartesian Forces: Max 0.020584286 RMS 0.004308698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022286513 RMS 0.002515086 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 8 9 10 11 12 13 14 15 34 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00810450 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09157 0.00021 0.00000 0.00048 0.00048 2.09205 R2 2.09129 0.00013 0.00000 0.00030 0.00030 2.09159 R3 2.90552 0.00345 0.00000 0.00774 0.00774 2.91325 R4 2.90360 0.00165 0.00000 0.00370 0.00370 2.90730 R5 2.08903 0.00018 0.00000 0.00041 0.00041 2.08944 R6 2.09483 0.00015 0.00000 0.00033 0.00033 2.09516 R7 2.91032 0.00169 0.00000 0.00379 0.00379 2.91411 R8 2.04899 0.00176 0.00000 0.00394 0.00394 2.05293 R9 2.49690 0.02229 0.00000 0.05000 0.05000 2.54690 R10 2.83175 0.00155 0.00000 0.00347 0.00347 2.83523 R11 2.04702 0.00176 0.00000 0.00394 0.00394 2.05096 R12 2.83020 0.00163 0.00000 0.00366 0.00366 2.83387 R13 2.10194 0.00010 0.00000 0.00023 0.00023 2.10217 R14 2.08790 0.00024 0.00000 0.00054 0.00054 2.08844 R15 2.09724 0.00018 0.00000 0.00041 0.00041 2.09765 R16 2.09413 0.00018 0.00000 0.00040 0.00040 2.09453 A1 1.84749 0.00031 0.00000 0.00070 0.00069 1.84818 A2 1.90335 -0.00025 0.00000 -0.00057 -0.00056 1.90279 A3 1.90445 -0.00072 0.00000 -0.00162 -0.00162 1.90283 A4 1.91102 -0.00086 0.00000 -0.00193 -0.00193 1.90909 A5 1.89742 -0.00057 0.00000 -0.00127 -0.00127 1.89615 A6 1.99441 0.00197 0.00000 0.00443 0.00443 1.99883 A7 1.91186 -0.00107 0.00000 -0.00240 -0.00240 1.90946 A8 1.89187 -0.00015 0.00000 -0.00035 -0.00035 1.89152 A9 2.01715 0.00217 0.00000 0.00486 0.00486 2.02201 A10 1.84482 0.00034 0.00000 0.00076 0.00076 1.84558 A11 1.90555 -0.00084 0.00000 -0.00189 -0.00189 1.90366 A12 1.88463 -0.00056 0.00000 -0.00125 -0.00125 1.88337 A13 2.14237 0.00173 0.00000 0.00387 0.00387 2.14624 A14 2.02988 0.00006 0.00000 0.00014 0.00013 2.03002 A15 2.11074 -0.00179 0.00000 -0.00401 -0.00400 2.10674 A16 2.14836 0.00162 0.00000 0.00364 0.00364 2.15200 A17 2.09315 -0.00154 0.00000 -0.00347 -0.00346 2.08969 A18 2.04168 -0.00008 0.00000 -0.00018 -0.00018 2.04150 A19 1.94634 -0.00052 0.00000 -0.00116 -0.00116 1.94518 A20 1.90436 -0.00020 0.00000 -0.00045 -0.00045 1.90390 A21 1.92310 0.00048 0.00000 0.00107 0.00107 1.92417 A22 1.89086 0.00067 0.00000 0.00149 0.00149 1.89235 A23 1.94882 -0.00038 0.00000 -0.00085 -0.00085 1.94797 A24 1.84697 -0.00001 0.00000 -0.00002 -0.00002 1.84694 A25 1.97616 -0.00056 0.00000 -0.00126 -0.00126 1.97491 A26 1.91696 -0.00033 0.00000 -0.00073 -0.00073 1.91623 A27 1.89847 0.00064 0.00000 0.00144 0.00144 1.89991 A28 1.90174 0.00046 0.00000 0.00102 0.00102 1.90276 A29 1.91993 -0.00011 0.00000 -0.00024 -0.00024 1.91969 A30 1.84611 -0.00007 0.00000 -0.00017 -0.00017 1.84594 D1 2.11266 0.00025 0.00000 0.00056 0.00056 2.11322 D2 0.10770 0.00050 0.00000 0.00112 0.00112 0.10882 D3 -2.00975 -0.00013 0.00000 -0.00030 -0.00030 -2.01005 D4 0.09865 0.00049 0.00000 0.00110 0.00110 0.09975 D5 -1.90631 0.00074 0.00000 0.00166 0.00166 -1.90465 D6 2.25942 0.00011 0.00000 0.00025 0.00025 2.25967 D7 -2.03425 0.00049 0.00000 0.00110 0.00110 -2.03315 D8 2.24397 0.00074 0.00000 0.00166 0.00166 2.24563 D9 0.12652 0.00011 0.00000 0.00025 0.00025 0.12677 D10 1.38554 -0.00025 0.00000 -0.00055 -0.00055 1.38499 D11 -2.80955 0.00013 0.00000 0.00028 0.00028 -2.80927 D12 -0.78888 0.00027 0.00000 0.00060 0.00060 -0.78829 D13 -2.89045 -0.00057 0.00000 -0.00128 -0.00128 -2.89173 D14 -0.80236 -0.00020 0.00000 -0.00045 -0.00044 -0.80280 D15 1.21831 -0.00006 0.00000 -0.00013 -0.00013 1.21818 D16 -0.75013 -0.00075 0.00000 -0.00168 -0.00168 -0.75180 D17 1.33796 -0.00037 0.00000 -0.00084 -0.00084 1.33712 D18 -2.92455 -0.00023 0.00000 -0.00053 -0.00053 -2.92508 D19 0.53965 0.00099 0.00000 0.00223 0.00223 0.54188 D20 -1.59054 0.00103 0.00000 0.00232 0.00232 -1.58822 D21 2.67974 0.00094 0.00000 0.00212 0.00212 2.68186 D22 2.70372 0.00049 0.00000 0.00110 0.00110 2.70481 D23 0.57353 0.00053 0.00000 0.00119 0.00119 0.57471 D24 -1.43937 0.00044 0.00000 0.00099 0.00099 -1.43839 D25 -1.58169 0.00016 0.00000 0.00035 0.00036 -1.58134 D26 2.57130 0.00020 0.00000 0.00044 0.00045 2.57175 D27 0.55840 0.00011 0.00000 0.00024 0.00024 0.55865 D28 -0.02308 -0.00007 0.00000 -0.00015 -0.00015 -0.02323 D29 3.12063 0.00024 0.00000 0.00054 0.00054 3.12117 D30 3.09669 0.00005 0.00000 0.00011 0.00011 3.09680 D31 -0.04279 0.00035 0.00000 0.00079 0.00079 -0.04199 D32 2.50021 0.00044 0.00000 0.00098 0.00098 2.50119 D33 -1.64431 -0.00003 0.00000 -0.00007 -0.00007 -1.64438 D34 0.37207 0.00008 0.00000 0.00017 0.00017 0.37224 D35 -0.62091 0.00031 0.00000 0.00069 0.00069 -0.62021 D36 1.51776 -0.00016 0.00000 -0.00036 -0.00036 1.51740 D37 -2.74905 -0.00005 0.00000 -0.00011 -0.00011 -2.74916 D38 0.74702 -0.00096 0.00000 -0.00216 -0.00216 0.74486 D39 -1.34904 -0.00083 0.00000 -0.00185 -0.00185 -1.35089 D40 2.90695 -0.00100 0.00000 -0.00225 -0.00225 2.90471 D41 -2.39259 -0.00068 0.00000 -0.00152 -0.00152 -2.39411 D42 1.79454 -0.00054 0.00000 -0.00121 -0.00121 1.79333 D43 -0.23265 -0.00072 0.00000 -0.00161 -0.00161 -0.23426 Item Value Threshold Converged? Maximum Force 0.022287 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.033859 0.001800 NO RMS Displacement 0.008102 0.001200 NO Predicted change in Energy=-1.675396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686283 -1.281521 -0.078451 2 1 0 1.070029 -1.515285 -1.090226 3 1 0 1.004640 -2.121614 0.568034 4 6 0 -0.853670 -1.227082 -0.125322 5 1 0 -1.269158 -1.972897 0.577295 6 1 0 -1.184192 -1.547238 -1.134033 7 6 0 -0.626088 1.298193 -0.265567 8 1 0 -1.144891 2.162615 -0.670300 9 6 0 0.716344 1.227278 -0.169092 10 1 0 1.380513 2.016630 -0.506318 11 6 0 1.355818 0.008435 0.426179 12 1 0 1.253497 0.062543 1.532563 13 6 0 -1.487119 0.148171 0.166967 14 1 0 -1.697322 0.242009 1.252865 15 1 0 -2.473080 0.202706 -0.336431 16 1 0 2.442140 -0.020605 0.225097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107066 0.000000 3 H 1.106820 1.766844 0.000000 4 C 1.541628 2.171340 2.175833 0.000000 5 H 2.175259 2.908922 2.278674 1.105686 0.000000 6 H 2.164148 2.254873 2.831594 1.108712 1.765517 7 C 2.900389 3.387113 3.879336 2.539384 3.438602 8 H 3.945321 4.313833 4.950614 3.445556 4.321388 9 C 2.510616 2.914658 3.441155 2.913888 3.839327 10 H 3.397473 3.593295 4.291920 3.957069 4.910326 11 C 1.538478 2.168613 2.163460 2.590848 3.292265 12 H 2.173386 3.066305 2.400581 2.975210 3.379252 13 C 2.613030 3.299488 3.394355 1.542080 2.171360 14 H 3.126519 4.029440 3.654628 2.183890 2.354894 15 H 3.500152 4.009155 4.279610 2.170564 2.649070 16 H 2.182907 2.418022 2.568706 3.527144 4.208232 6 7 8 9 10 6 H 0.000000 7 C 3.026911 0.000000 8 H 3.738930 1.086366 0.000000 9 C 3.498727 1.347762 2.142490 0.000000 10 H 4.435413 2.144892 2.534930 1.085319 0.000000 11 C 3.362445 2.463725 3.477974 1.499617 2.214273 12 H 3.955308 2.879747 3.874942 2.130909 2.826946 13 C 2.158419 1.500337 2.208194 2.476421 3.488233 14 H 3.026877 2.137452 2.773530 2.969596 3.964477 15 H 2.315104 2.148603 2.390983 3.354129 4.262554 16 H 4.162707 3.375500 4.293598 2.165864 2.410881 11 12 13 14 15 11 C 0.000000 12 H 1.112422 0.000000 13 C 2.858148 3.063196 0.000000 14 H 3.171692 2.969474 1.110029 0.000000 15 H 3.908936 4.171351 1.108378 1.768956 0.000000 16 H 1.105157 1.768970 3.933312 4.273221 4.952229 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 0.782285 -1.202158 -0.200945 2 1 0 1.099773 -1.364177 -1.249062 3 1 0 1.191770 -2.054066 0.374924 4 6 0 -0.757537 -1.231090 -0.132188 5 1 0 -1.079417 -2.032500 0.558231 6 1 0 -1.146601 -1.519084 -1.129649 7 6 0 -0.672148 1.306763 -0.154114 8 1 0 -1.264158 2.159905 -0.473279 9 6 0 0.675601 1.305855 -0.159914 10 1 0 1.270571 2.146512 -0.502295 11 6 0 1.420551 0.096596 0.321329 12 1 0 1.399766 0.090429 1.433540 13 6 0 -1.437269 0.090806 0.278378 14 1 0 -1.569088 0.119277 1.380184 15 1 0 -2.460063 0.115203 -0.148002 16 1 0 2.488540 0.137865 0.040136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978465 4.5702995 2.5527836 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 146.2237894382 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000377 -0.000071 -0.001870 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.136813237279E-02 A.U. after 11 cycles NFock= 10 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 -0.000544417 0.000020813 0.001174773 2 1 -0.000112132 0.000694859 -0.000079415 3 1 -0.000099477 -0.000270350 -0.000501916 4 6 0.000481999 0.000529867 -0.001381981 5 1 -0.000145054 0.000506185 0.000361000 6 1 0.000385705 -0.000432640 0.000197813 7 6 0.012819918 -0.001871071 -0.001139274 8 1 0.000988999 -0.000598389 0.000485623 9 6 -0.012659411 0.000306464 -0.000783139 10 1 -0.001115731 -0.000103535 0.001128099 11 6 -0.001776735 0.000526875 0.000892989 12 1 0.000363932 0.000199375 -0.000144904 13 6 0.000889356 0.000625364 -0.000115854 14 1 0.000946230 0.000059456 0.000082353 15 1 -0.000168766 -0.000043297 0.000649083 16 1 -0.000254416 -0.000149977 -0.000825251 ------------------------------------------------------------------- Cartesian Forces: Max 0.012819918 RMS 0.002691354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014015306 RMS 0.001592496 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 35 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00825655 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09205 -0.00011 0.00000 -0.00040 -0.00040 2.09165 R2 2.09159 -0.00012 0.00000 -0.00042 -0.00042 2.09117 R3 2.91325 -0.00215 0.00000 -0.00768 -0.00768 2.90557 R4 2.90730 -0.00101 0.00000 -0.00359 -0.00359 2.90371 R5 2.08944 -0.00006 0.00000 -0.00021 -0.00021 2.08924 R6 2.09516 -0.00017 0.00000 -0.00061 -0.00061 2.09455 R7 2.91411 -0.00108 0.00000 -0.00384 -0.00384 2.91027 R8 2.05293 -0.00113 0.00000 -0.00403 -0.00403 2.04891 R9 2.54690 -0.01402 0.00000 -0.05000 -0.05000 2.49690 R10 2.83523 -0.00097 0.00000 -0.00345 -0.00344 2.83178 R11 2.05096 -0.00111 0.00000 -0.00395 -0.00395 2.04700 R12 2.83387 -0.00097 0.00000 -0.00345 -0.00345 2.83041 R13 2.10217 -0.00017 0.00000 -0.00060 -0.00060 2.10157 R14 2.08844 -0.00010 0.00000 -0.00034 -0.00034 2.08810 R15 2.09765 -0.00009 0.00000 -0.00033 -0.00033 2.09732 R16 2.09453 -0.00015 0.00000 -0.00052 -0.00052 2.09401 A1 1.84818 -0.00013 0.00000 -0.00047 -0.00047 1.84771 A2 1.90279 0.00014 0.00000 0.00048 0.00048 1.90327 A3 1.90283 0.00026 0.00000 0.00093 0.00092 1.90375 A4 1.90909 0.00052 0.00000 0.00187 0.00187 1.91096 A5 1.89615 0.00053 0.00000 0.00190 0.00190 1.89805 A6 1.99883 -0.00124 0.00000 -0.00442 -0.00443 1.99440 A7 1.90946 0.00058 0.00000 0.00208 0.00209 1.91154 A8 1.89152 0.00023 0.00000 0.00082 0.00082 1.89234 A9 2.02201 -0.00150 0.00000 -0.00536 -0.00536 2.01665 A10 1.84558 -0.00016 0.00000 -0.00057 -0.00057 1.84501 A11 1.90366 0.00024 0.00000 0.00087 0.00087 1.90453 A12 1.88337 0.00071 0.00000 0.00253 0.00253 1.88590 A13 2.14624 -0.00100 0.00000 -0.00356 -0.00357 2.14267 A14 2.03002 0.00006 0.00000 0.00022 0.00021 2.03023 A15 2.10674 0.00096 0.00000 0.00341 0.00341 2.11015 A16 2.15200 -0.00101 0.00000 -0.00359 -0.00359 2.14840 A17 2.08969 0.00099 0.00000 0.00353 0.00353 2.09322 A18 2.04150 0.00002 0.00000 0.00007 0.00006 2.04156 A19 1.94518 0.00021 0.00000 0.00073 0.00073 1.94591 A20 1.90390 0.00037 0.00000 0.00134 0.00134 1.90524 A21 1.92417 -0.00051 0.00000 -0.00183 -0.00183 1.92234 A22 1.89235 -0.00017 0.00000 -0.00060 -0.00060 1.89175 A23 1.94797 -0.00006 0.00000 -0.00021 -0.00021 1.94776 A24 1.84694 0.00017 0.00000 0.00062 0.00062 1.84757 A25 1.97491 0.00027 0.00000 0.00095 0.00095 1.97586 A26 1.91623 0.00015 0.00000 0.00055 0.00055 1.91677 A27 1.89991 -0.00033 0.00000 -0.00118 -0.00118 1.89873 A28 1.90276 -0.00047 0.00000 -0.00168 -0.00168 1.90108 A29 1.91969 0.00025 0.00000 0.00089 0.00089 1.92058 A30 1.84594 0.00012 0.00000 0.00044 0.00044 1.84639 D1 2.11322 0.00068 0.00000 0.00244 0.00244 2.11566 D2 0.10882 0.00044 0.00000 0.00157 0.00157 0.11038 D3 -2.01005 0.00037 0.00000 0.00131 0.00131 -2.00874 D4 0.09975 0.00048 0.00000 0.00171 0.00171 0.10146 D5 -1.90465 0.00023 0.00000 0.00084 0.00084 -1.90382 D6 2.25967 0.00016 0.00000 0.00058 0.00058 2.26024 D7 -2.03315 0.00026 0.00000 0.00093 0.00093 -2.03222 D8 2.24563 0.00001 0.00000 0.00005 0.00005 2.24568 D9 0.12677 -0.00006 0.00000 -0.00021 -0.00021 0.12656 D10 1.38499 -0.00026 0.00000 -0.00093 -0.00093 1.38406 D11 -2.80927 -0.00010 0.00000 -0.00034 -0.00035 -2.80962 D12 -0.78829 0.00004 0.00000 0.00015 0.00015 -0.78814 D13 -2.89173 0.00001 0.00000 0.00003 0.00003 -2.89170 D14 -0.80280 0.00017 0.00000 0.00061 0.00061 -0.80219 D15 1.21818 0.00031 0.00000 0.00110 0.00111 1.21928 D16 -0.75180 0.00023 0.00000 0.00083 0.00083 -0.75097 D17 1.33712 0.00040 0.00000 0.00141 0.00141 1.33854 D18 -2.92508 0.00053 0.00000 0.00190 0.00190 -2.92318 D19 0.54188 -0.00011 0.00000 -0.00038 -0.00038 0.54150 D20 -1.58822 0.00020 0.00000 0.00073 0.00072 -1.58750 D21 2.68186 0.00016 0.00000 0.00055 0.00055 2.68241 D22 2.70481 -0.00024 0.00000 -0.00086 -0.00086 2.70395 D23 0.57471 0.00007 0.00000 0.00024 0.00024 0.57496 D24 -1.43839 0.00002 0.00000 0.00007 0.00007 -1.43832 D25 -1.58134 0.00007 0.00000 0.00025 0.00025 -1.58109 D26 2.57175 0.00038 0.00000 0.00135 0.00135 2.57310 D27 0.55865 0.00033 0.00000 0.00118 0.00118 0.55983 D28 -0.02323 -0.00006 0.00000 -0.00020 -0.00020 -0.02342 D29 3.12117 -0.00059 0.00000 -0.00211 -0.00211 3.11906 D30 3.09680 0.00092 0.00000 0.00327 0.00327 3.10007 D31 -0.04199 0.00038 0.00000 0.00136 0.00136 -0.04064 D32 2.50119 -0.00016 0.00000 -0.00059 -0.00059 2.50061 D33 -1.64438 -0.00013 0.00000 -0.00046 -0.00045 -1.64483 D34 0.37224 -0.00011 0.00000 -0.00038 -0.00038 0.37186 D35 -0.62021 -0.00106 0.00000 -0.00379 -0.00379 -0.62401 D36 1.51740 -0.00102 0.00000 -0.00366 -0.00366 1.51374 D37 -2.74916 -0.00100 0.00000 -0.00358 -0.00359 -2.75275 D38 0.74486 0.00053 0.00000 0.00189 0.00189 0.74675 D39 -1.35089 0.00005 0.00000 0.00018 0.00018 -1.35072 D40 2.90471 -0.00003 0.00000 -0.00010 -0.00010 2.90461 D41 -2.39411 0.00003 0.00000 0.00010 0.00010 -2.39401 D42 1.79333 -0.00045 0.00000 -0.00161 -0.00161 1.79171 D43 -0.23426 -0.00053 0.00000 -0.00189 -0.00189 -0.23615 Item Value Threshold Converged? Maximum Force 0.014015 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.033546 0.001800 NO RMS Displacement 0.008259 0.001200 NO Predicted change in Energy=-2.089865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684019 -1.281930 -0.078855 2 1 0 1.068395 -1.514284 -1.090483 3 1 0 1.004525 -2.121565 0.566785 4 6 0 -0.851889 -1.228142 -0.125717 5 1 0 -1.269275 -1.972492 0.577159 6 1 0 -1.183017 -1.548571 -1.133789 7 6 0 -0.613096 1.293719 -0.264927 8 1 0 -1.127420 2.158712 -0.668439 9 6 0 0.702917 1.224534 -0.169180 10 1 0 1.362761 2.015238 -0.504997 11 6 0 1.346155 0.009665 0.425559 12 1 0 1.243874 0.064430 1.531596 13 6 0 -1.477445 0.148350 0.167016 14 1 0 -1.685457 0.243954 1.253001 15 1 0 -2.463539 0.206313 -0.335126 16 1 0 2.432235 -0.015593 0.223656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106853 0.000000 3 H 1.106600 1.766184 0.000000 4 C 1.537564 2.167981 2.173485 0.000000 5 H 2.173152 2.907866 2.278705 1.105578 0.000000 6 H 2.160974 2.252089 2.829420 1.108391 1.764793 7 C 2.889827 3.375476 3.869446 2.536964 3.436250 8 H 3.932803 4.300073 4.938800 3.441111 4.317231 9 C 2.508162 2.912645 3.439330 2.904296 3.829823 10 H 3.393170 3.589843 4.288379 3.945637 4.899048 11 C 1.536579 2.167477 2.163053 2.582145 3.285179 12 H 2.172481 3.065686 2.401400 2.968106 3.372820 13 C 2.603475 3.290434 3.387109 1.540047 2.170144 14 H 3.117143 4.020823 3.647270 2.182377 2.354273 15 H 3.491084 4.000697 4.273164 2.167702 2.646833 16 H 2.179766 2.415180 2.567336 3.518211 4.201856 6 7 8 9 10 6 H 0.000000 7 C 3.026275 0.000000 8 H 3.736788 1.084234 0.000000 9 C 3.489603 1.321304 2.114730 0.000000 10 H 4.424602 2.117129 2.499660 1.083227 0.000000 11 C 3.355053 2.442178 3.454535 1.497791 2.211003 12 H 3.949158 2.861290 3.853467 2.128642 2.822676 13 C 2.158315 1.498514 2.205007 2.454624 3.464628 14 H 3.026939 2.134496 2.769411 2.947622 3.939498 15 H 2.314566 2.147445 2.389178 3.330279 4.235757 16 H 4.154843 3.350679 4.265510 2.163972 2.408108 11 12 13 14 15 11 C 0.000000 12 H 1.112105 0.000000 13 C 2.838802 3.045439 0.000000 14 H 3.151226 2.948020 1.109853 0.000000 15 H 3.889869 4.153275 1.108101 1.768892 0.000000 16 H 1.104976 1.768987 3.913525 4.252329 4.932553 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 0.769858 -1.208566 -0.200431 2 1 0 1.086279 -1.372564 -1.248336 3 1 0 1.174336 -2.062900 0.374960 4 6 0 -0.766078 -1.224907 -0.131595 5 1 0 -1.096475 -2.021727 0.559938 6 1 0 -1.158355 -1.510633 -1.128093 7 6 0 -0.647872 1.309191 -0.155293 8 1 0 -1.228208 2.167798 -0.473991 9 6 0 0.673371 1.297415 -0.160119 10 1 0 1.271072 2.133855 -0.501443 11 6 0 1.411741 0.086413 0.321191 12 1 0 1.391169 0.081873 1.433097 13 6 0 -1.426676 0.104556 0.278139 14 1 0 -1.555861 0.136769 1.379977 15 1 0 -2.449521 0.140643 -0.146567 16 1 0 2.479502 0.122268 0.039105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6301153 4.6063803 2.5738010 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 146.5512603070 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000370 -0.000040 0.004221 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.117577370108E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 0.000978533 -0.001047667 0.000945627 2 1 0.000156278 0.000578685 -0.000307741 3 1 0.000081234 -0.000422397 -0.000359732 4 6 -0.001037138 -0.000415836 -0.001481183 5 1 -0.000289757 0.000333062 0.000458754 6 1 0.000093319 -0.000477475 -0.000048281 7 6 -0.020290632 0.000922422 -0.003845863 8 1 -0.001556487 0.001060417 -0.000471084 9 6 0.020566796 -0.000411130 0.001254975 10 1 0.001686074 0.001246762 0.000580503 11 6 0.001509786 -0.000959808 0.002212264 12 1 0.000463152 0.000093172 0.000151353 13 6 -0.002681080 -0.000427171 0.000633255 14 1 0.000722522 -0.000030921 0.000329550 15 1 -0.000515035 0.000061849 0.000624096 16 1 0.000112434 -0.000103964 -0.000676493 ------------------------------------------------------------------- Cartesian Forces: Max 0.020566796 RMS 0.004296995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022296049 RMS 0.002514414 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 36 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00810956 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09165 0.00021 0.00000 0.00048 0.00048 2.09213 R2 2.09117 0.00013 0.00000 0.00030 0.00030 2.09147 R3 2.90557 0.00345 0.00000 0.00774 0.00774 2.91331 R4 2.90371 0.00165 0.00000 0.00370 0.00370 2.90742 R5 2.08924 0.00018 0.00000 0.00040 0.00040 2.08964 R6 2.09455 0.00015 0.00000 0.00035 0.00035 2.09490 R7 2.91027 0.00169 0.00000 0.00379 0.00379 2.91405 R8 2.04891 0.00176 0.00000 0.00395 0.00395 2.05285 R9 2.49690 0.02230 0.00000 0.05000 0.05000 2.54691 R10 2.83178 0.00155 0.00000 0.00347 0.00348 2.83526 R11 2.04700 0.00176 0.00000 0.00394 0.00394 2.05094 R12 2.83041 0.00163 0.00000 0.00364 0.00365 2.83406 R13 2.10157 0.00011 0.00000 0.00025 0.00025 2.10183 R14 2.08810 0.00024 0.00000 0.00053 0.00053 2.08863 R15 2.09732 0.00018 0.00000 0.00041 0.00041 2.09773 R16 2.09401 0.00018 0.00000 0.00040 0.00040 2.09441 A1 1.84771 0.00031 0.00000 0.00069 0.00068 1.84840 A2 1.90327 -0.00026 0.00000 -0.00058 -0.00058 1.90269 A3 1.90375 -0.00071 0.00000 -0.00160 -0.00160 1.90215 A4 1.91096 -0.00085 0.00000 -0.00191 -0.00191 1.90905 A5 1.89805 -0.00058 0.00000 -0.00130 -0.00130 1.89676 A6 1.99440 0.00198 0.00000 0.00444 0.00444 1.99884 A7 1.91154 -0.00106 0.00000 -0.00237 -0.00237 1.90918 A8 1.89234 -0.00017 0.00000 -0.00038 -0.00038 1.89196 A9 2.01665 0.00217 0.00000 0.00488 0.00487 2.02152 A10 1.84501 0.00034 0.00000 0.00076 0.00075 1.84576 A11 1.90453 -0.00081 0.00000 -0.00182 -0.00182 1.90271 A12 1.88590 -0.00060 0.00000 -0.00134 -0.00134 1.88456 A13 2.14267 0.00172 0.00000 0.00385 0.00385 2.14652 A14 2.03023 0.00005 0.00000 0.00011 0.00011 2.03034 A15 2.11015 -0.00177 0.00000 -0.00397 -0.00396 2.10619 A16 2.14840 0.00162 0.00000 0.00364 0.00364 2.15204 A17 2.09322 -0.00155 0.00000 -0.00347 -0.00346 2.08976 A18 2.04156 -0.00008 0.00000 -0.00017 -0.00018 2.04138 A19 1.94591 -0.00050 0.00000 -0.00113 -0.00113 1.94478 A20 1.90524 -0.00022 0.00000 -0.00050 -0.00050 1.90474 A21 1.92234 0.00049 0.00000 0.00110 0.00110 1.92344 A22 1.89175 0.00064 0.00000 0.00144 0.00144 1.89318 A23 1.94776 -0.00035 0.00000 -0.00079 -0.00079 1.94697 A24 1.84757 -0.00002 0.00000 -0.00005 -0.00005 1.84751 A25 1.97586 -0.00055 0.00000 -0.00124 -0.00124 1.97462 A26 1.91677 -0.00034 0.00000 -0.00076 -0.00076 1.91602 A27 1.89873 0.00065 0.00000 0.00145 0.00145 1.90018 A28 1.90108 0.00046 0.00000 0.00103 0.00103 1.90211 A29 1.92058 -0.00011 0.00000 -0.00024 -0.00024 1.92034 A30 1.84639 -0.00008 0.00000 -0.00018 -0.00018 1.84621 D1 2.11566 0.00020 0.00000 0.00044 0.00044 2.11611 D2 0.11038 0.00045 0.00000 0.00101 0.00102 0.11140 D3 -2.00874 -0.00012 0.00000 -0.00028 -0.00028 -2.00902 D4 0.10146 0.00044 0.00000 0.00100 0.00100 0.10246 D5 -1.90382 0.00070 0.00000 0.00157 0.00157 -1.90225 D6 2.26024 0.00012 0.00000 0.00028 0.00027 2.26052 D7 -2.03222 0.00045 0.00000 0.00101 0.00101 -2.03121 D8 2.24568 0.00071 0.00000 0.00158 0.00159 2.24727 D9 0.12656 0.00013 0.00000 0.00029 0.00029 0.12685 D10 1.38406 -0.00022 0.00000 -0.00050 -0.00050 1.38356 D11 -2.80962 0.00012 0.00000 0.00026 0.00026 -2.80936 D12 -0.78814 0.00023 0.00000 0.00053 0.00053 -0.78762 D13 -2.89170 -0.00055 0.00000 -0.00124 -0.00124 -2.89294 D14 -0.80219 -0.00022 0.00000 -0.00049 -0.00049 -0.80268 D15 1.21928 -0.00010 0.00000 -0.00022 -0.00022 1.21907 D16 -0.75097 -0.00072 0.00000 -0.00163 -0.00163 -0.75260 D17 1.33854 -0.00039 0.00000 -0.00087 -0.00087 1.33767 D18 -2.92318 -0.00027 0.00000 -0.00060 -0.00060 -2.92378 D19 0.54150 0.00094 0.00000 0.00211 0.00211 0.54361 D20 -1.58750 0.00098 0.00000 0.00220 0.00220 -1.58530 D21 2.68241 0.00090 0.00000 0.00202 0.00202 2.68443 D22 2.70395 0.00048 0.00000 0.00109 0.00109 2.70504 D23 0.57496 0.00052 0.00000 0.00117 0.00117 0.57613 D24 -1.43832 0.00044 0.00000 0.00099 0.00099 -1.43733 D25 -1.58109 0.00015 0.00000 0.00033 0.00033 -1.58076 D26 2.57310 0.00019 0.00000 0.00042 0.00042 2.57352 D27 0.55983 0.00010 0.00000 0.00023 0.00023 0.56006 D28 -0.02342 -0.00004 0.00000 -0.00009 -0.00010 -0.02352 D29 3.11906 0.00031 0.00000 0.00070 0.00070 3.11975 D30 3.10007 0.00000 0.00000 0.00000 0.00000 3.10007 D31 -0.04064 0.00035 0.00000 0.00079 0.00079 -0.03984 D32 2.50061 0.00042 0.00000 0.00093 0.00094 2.50154 D33 -1.64483 -0.00006 0.00000 -0.00013 -0.00013 -1.64497 D34 0.37186 0.00004 0.00000 0.00010 0.00010 0.37196 D35 -0.62401 0.00036 0.00000 0.00080 0.00080 -0.62320 D36 1.51374 -0.00012 0.00000 -0.00027 -0.00027 1.51347 D37 -2.75275 -0.00001 0.00000 -0.00003 -0.00003 -2.75278 D38 0.74675 -0.00100 0.00000 -0.00224 -0.00224 0.74451 D39 -1.35072 -0.00083 0.00000 -0.00186 -0.00186 -1.35258 D40 2.90461 -0.00099 0.00000 -0.00222 -0.00222 2.90239 D41 -2.39401 -0.00067 0.00000 -0.00150 -0.00150 -2.39551 D42 1.79171 -0.00050 0.00000 -0.00112 -0.00112 1.79059 D43 -0.23615 -0.00066 0.00000 -0.00148 -0.00148 -0.23762 Item Value Threshold Converged? Maximum Force 0.022296 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.033838 0.001800 NO RMS Displacement 0.008107 0.001200 NO Predicted change in Energy=-1.726186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686100 -1.281472 -0.078424 2 1 0 1.070302 -1.513782 -1.090406 3 1 0 1.004210 -2.122260 0.567173 4 6 0 -0.853869 -1.227216 -0.125985 5 1 0 -1.269329 -1.972162 0.577729 6 1 0 -1.184376 -1.548499 -1.134190 7 6 0 -0.626095 1.297717 -0.267498 8 1 0 -1.144836 2.162355 -0.671732 9 6 0 0.716218 1.227121 -0.169114 10 1 0 1.380668 2.017026 -0.504463 11 6 0 1.355272 0.008394 0.427102 12 1 0 1.253406 0.062523 1.533343 13 6 0 -1.486935 0.148118 0.166596 14 1 0 -1.694629 0.242597 1.252964 15 1 0 -2.473861 0.202451 -0.334786 16 1 0 2.441498 -0.020574 0.224953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107107 0.000000 3 H 1.106759 1.766970 0.000000 4 C 1.541658 2.171327 2.175783 0.000000 5 H 2.175153 2.909752 2.278513 1.105788 0.000000 6 H 2.164399 2.255370 2.830857 1.108573 1.765609 7 C 2.899969 3.385183 3.879538 2.539132 3.438061 8 H 3.945160 4.312320 4.950880 3.445532 4.320982 9 C 2.510412 2.913195 3.441426 2.913898 3.838696 10 H 3.397650 3.592529 4.292297 3.957462 4.909913 11 C 1.538539 2.168192 2.163920 2.590934 3.291477 12 H 2.173926 3.066321 2.401845 2.976139 3.378955 13 C 2.612632 3.298701 3.394243 1.542050 2.170707 14 H 3.124620 4.027542 3.653299 2.183742 2.354141 15 H 3.500443 4.009676 4.279578 2.170695 2.648117 16 H 2.182504 2.416613 2.569046 3.526838 4.207539 6 7 8 9 10 6 H 0.000000 7 C 3.027173 0.000000 8 H 3.739769 1.086322 0.000000 9 C 3.499671 1.347765 2.142617 0.000000 10 H 4.437226 2.144914 2.535205 1.085312 0.000000 11 C 3.363237 2.463867 3.478149 1.499720 2.214286 12 H 3.956502 2.881190 3.875979 2.131483 2.826470 13 C 2.159189 1.500354 2.208388 2.476052 3.488020 14 H 3.027687 2.137019 2.773482 2.967116 3.961641 15 H 2.316818 2.149040 2.391875 3.354699 4.263668 16 H 4.162786 3.374986 4.293136 2.165323 2.410233 11 12 13 14 15 11 C 0.000000 12 H 1.112239 0.000000 13 C 2.857539 3.063461 0.000000 14 H 3.168406 2.966808 1.110072 0.000000 15 H 3.909014 4.171571 1.108313 1.769114 0.000000 16 H 1.105257 1.769281 3.932487 4.270084 4.952152 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 0.778473 -1.204370 -0.201234 2 1 0 1.095334 -1.365711 -1.249687 3 1 0 1.185375 -2.058259 0.373413 4 6 0 -0.761456 -1.228802 -0.132436 5 1 0 -1.085360 -2.028521 0.559157 6 1 0 -1.151760 -1.516621 -1.129311 7 6 0 -0.668288 1.308516 -0.155333 8 1 0 -1.257777 2.163686 -0.473586 9 6 0 0.679460 1.303748 -0.159852 10 1 0 1.277202 2.143125 -0.500518 11 6 0 1.420626 0.092217 0.321837 12 1 0 1.400797 0.086003 1.433882 13 6 0 -1.436588 0.095171 0.278913 14 1 0 -1.565290 0.124627 1.381105 15 1 0 -2.460305 0.122372 -0.144905 16 1 0 2.488421 0.130415 0.039085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978248 4.5707971 2.5533381 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 146.2269558453 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000378 -0.000070 -0.002707 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.139602902684E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.000573831 0.000054746 0.001107838 2 1 -0.000123302 0.000651995 -0.000073005 3 1 -0.000076645 -0.000248706 -0.000483996 4 6 0.000492433 0.000487112 -0.001148759 5 1 -0.000137931 0.000459514 0.000304891 6 1 0.000371917 -0.000375081 0.000175786 7 6 0.012815463 -0.001801816 -0.000902433 8 1 0.000991682 -0.000632473 0.000400942 9 6 -0.012674511 0.000342316 -0.000701105 10 1 -0.001115342 -0.000132185 0.001061690 11 6 -0.001705330 0.000515673 0.000661365 12 1 0.000327486 0.000201709 -0.000139323 13 6 0.000902396 0.000622754 -0.000237811 14 1 0.000905675 0.000045988 0.000075841 15 1 -0.000157004 -0.000031725 0.000632347 16 1 -0.000243155 -0.000159822 -0.000734268 ------------------------------------------------------------------- Cartesian Forces: Max 0.012815463 RMS 0.002681481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014004811 RMS 0.001588681 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 37 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00824469 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09213 -0.00011 0.00000 -0.00040 -0.00040 2.09173 R2 2.09147 -0.00012 0.00000 -0.00041 -0.00041 2.09106 R3 2.91331 -0.00215 0.00000 -0.00769 -0.00769 2.90562 R4 2.90742 -0.00101 0.00000 -0.00360 -0.00360 2.90382 R5 2.08964 -0.00006 0.00000 -0.00023 -0.00023 2.08941 R6 2.09490 -0.00016 0.00000 -0.00058 -0.00058 2.09432 R7 2.91405 -0.00107 0.00000 -0.00383 -0.00384 2.91022 R8 2.05285 -0.00113 0.00000 -0.00402 -0.00402 2.04883 R9 2.54691 -0.01400 0.00000 -0.05000 -0.05000 2.49691 R10 2.83526 -0.00097 0.00000 -0.00346 -0.00345 2.83180 R11 2.05094 -0.00111 0.00000 -0.00395 -0.00395 2.04699 R12 2.83406 -0.00097 0.00000 -0.00347 -0.00347 2.83059 R13 2.10183 -0.00016 0.00000 -0.00057 -0.00057 2.10126 R14 2.08863 -0.00010 0.00000 -0.00036 -0.00036 2.08827 R15 2.09773 -0.00009 0.00000 -0.00033 -0.00033 2.09741 R16 2.09441 -0.00015 0.00000 -0.00053 -0.00053 2.09388 A1 1.84840 -0.00014 0.00000 -0.00049 -0.00049 1.84791 A2 1.90269 0.00013 0.00000 0.00046 0.00046 1.90316 A3 1.90215 0.00027 0.00000 0.00096 0.00095 1.90310 A4 1.90905 0.00053 0.00000 0.00189 0.00190 1.91095 A5 1.89676 0.00052 0.00000 0.00186 0.00186 1.89862 A6 1.99884 -0.00124 0.00000 -0.00441 -0.00441 1.99443 A7 1.90918 0.00060 0.00000 0.00213 0.00213 1.91130 A8 1.89196 0.00022 0.00000 0.00077 0.00077 1.89273 A9 2.02152 -0.00149 0.00000 -0.00533 -0.00533 2.01619 A10 1.84576 -0.00016 0.00000 -0.00058 -0.00058 1.84519 A11 1.90271 0.00027 0.00000 0.00097 0.00096 1.90368 A12 1.88456 0.00068 0.00000 0.00241 0.00241 1.88698 A13 2.14652 -0.00101 0.00000 -0.00359 -0.00359 2.14293 A14 2.03034 0.00005 0.00000 0.00019 0.00019 2.03053 A15 2.10619 0.00096 0.00000 0.00344 0.00345 2.10964 A16 2.15204 -0.00101 0.00000 -0.00360 -0.00361 2.14843 A17 2.08976 0.00099 0.00000 0.00354 0.00354 2.09330 A18 2.04138 0.00002 0.00000 0.00007 0.00006 2.04145 A19 1.94478 0.00022 0.00000 0.00077 0.00077 1.94556 A20 1.90474 0.00036 0.00000 0.00127 0.00127 1.90601 A21 1.92344 -0.00050 0.00000 -0.00178 -0.00178 1.92166 A22 1.89318 -0.00019 0.00000 -0.00068 -0.00068 1.89251 A23 1.94697 -0.00003 0.00000 -0.00011 -0.00011 1.94686 A24 1.84751 0.00016 0.00000 0.00057 0.00057 1.84808 A25 1.97462 0.00027 0.00000 0.00098 0.00098 1.97560 A26 1.91602 0.00015 0.00000 0.00052 0.00052 1.91654 A27 1.90018 -0.00033 0.00000 -0.00116 -0.00117 1.89902 A28 1.90211 -0.00047 0.00000 -0.00167 -0.00168 1.90044 A29 1.92034 0.00025 0.00000 0.00088 0.00088 1.92122 A30 1.84621 0.00012 0.00000 0.00043 0.00043 1.84664 D1 2.11611 0.00064 0.00000 0.00228 0.00228 2.11838 D2 0.11140 0.00040 0.00000 0.00142 0.00142 0.11282 D3 -2.00902 0.00037 0.00000 0.00133 0.00133 -2.00769 D4 0.10246 0.00044 0.00000 0.00156 0.00156 0.10402 D5 -1.90225 0.00020 0.00000 0.00070 0.00070 -1.90155 D6 2.26052 0.00017 0.00000 0.00062 0.00061 2.26113 D7 -2.03121 0.00022 0.00000 0.00080 0.00080 -2.03041 D8 2.24727 -0.00002 0.00000 -0.00006 -0.00007 2.24720 D9 0.12685 -0.00004 0.00000 -0.00015 -0.00015 0.12670 D10 1.38356 -0.00024 0.00000 -0.00084 -0.00085 1.38272 D11 -2.80936 -0.00011 0.00000 -0.00038 -0.00038 -2.80973 D12 -0.78762 0.00001 0.00000 0.00004 0.00004 -0.78758 D13 -2.89294 0.00002 0.00000 0.00009 0.00009 -2.89285 D14 -0.80268 0.00016 0.00000 0.00056 0.00056 -0.80212 D15 1.21907 0.00027 0.00000 0.00097 0.00097 1.22004 D16 -0.75260 0.00025 0.00000 0.00090 0.00090 -0.75170 D17 1.33767 0.00038 0.00000 0.00137 0.00137 1.33903 D18 -2.92378 0.00050 0.00000 0.00179 0.00179 -2.92199 D19 0.54361 -0.00016 0.00000 -0.00056 -0.00056 0.54305 D20 -1.58530 0.00015 0.00000 0.00054 0.00054 -1.58476 D21 2.68443 0.00011 0.00000 0.00040 0.00039 2.68482 D22 2.70504 -0.00025 0.00000 -0.00088 -0.00088 2.70416 D23 0.57613 0.00006 0.00000 0.00022 0.00022 0.57635 D24 -1.43733 0.00002 0.00000 0.00008 0.00008 -1.43725 D25 -1.58076 0.00006 0.00000 0.00021 0.00021 -1.58054 D26 2.57352 0.00037 0.00000 0.00131 0.00131 2.57483 D27 0.56006 0.00033 0.00000 0.00116 0.00117 0.56123 D28 -0.02352 -0.00003 0.00000 -0.00012 -0.00012 -0.02364 D29 3.11975 -0.00053 0.00000 -0.00187 -0.00187 3.11788 D30 3.10007 0.00087 0.00000 0.00312 0.00311 3.10319 D31 -0.03984 0.00038 0.00000 0.00136 0.00136 -0.03848 D32 2.50154 -0.00019 0.00000 -0.00066 -0.00066 2.50088 D33 -1.64497 -0.00015 0.00000 -0.00054 -0.00054 -1.64550 D34 0.37196 -0.00014 0.00000 -0.00049 -0.00049 0.37148 D35 -0.62320 -0.00102 0.00000 -0.00365 -0.00365 -0.62686 D36 1.51347 -0.00099 0.00000 -0.00353 -0.00353 1.50994 D37 -2.75278 -0.00097 0.00000 -0.00347 -0.00348 -2.75626 D38 0.74451 0.00050 0.00000 0.00178 0.00178 0.74629 D39 -1.35258 0.00005 0.00000 0.00017 0.00017 -1.35241 D40 2.90239 -0.00002 0.00000 -0.00005 -0.00005 2.90234 D41 -2.39551 0.00004 0.00000 0.00014 0.00014 -2.39537 D42 1.79059 -0.00041 0.00000 -0.00147 -0.00147 1.78912 D43 -0.23762 -0.00048 0.00000 -0.00170 -0.00170 -0.23932 Item Value Threshold Converged? Maximum Force 0.014005 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.033584 0.001800 NO RMS Displacement 0.008247 0.001200 NO Predicted change in Energy=-2.195565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683837 -1.281879 -0.078828 2 1 0 1.068596 -1.512840 -1.090673 3 1 0 1.004161 -2.122175 0.565942 4 6 0 -0.852081 -1.228277 -0.126301 5 1 0 -1.269443 -1.971815 0.577589 6 1 0 -1.183191 -1.549750 -1.133911 7 6 0 -0.613102 1.293267 -0.266748 8 1 0 -1.127351 2.158434 -0.669877 9 6 0 0.702796 1.224404 -0.169156 10 1 0 1.362896 2.015645 -0.503179 11 6 0 1.345652 0.009622 0.426413 12 1 0 1.243809 0.064400 1.532322 13 6 0 -1.477281 0.148303 0.166645 14 1 0 -1.682900 0.244515 1.253080 15 1 0 -2.464291 0.206075 -0.333568 16 1 0 2.431638 -0.015592 0.223511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106894 0.000000 3 H 1.106541 1.766300 0.000000 4 C 1.537587 2.167946 2.173451 0.000000 5 H 2.173062 2.908639 2.278600 1.105667 0.000000 6 H 2.161192 2.252505 2.828724 1.108267 1.764882 7 C 2.889419 3.373603 3.869645 2.536734 3.435760 8 H 3.932619 4.298547 4.939048 3.441083 4.316864 9 C 2.507982 2.911273 3.439590 2.904328 3.829252 10 H 3.393355 3.589146 4.288737 3.946035 4.898684 11 C 1.536633 2.167072 2.163479 2.582231 3.284458 12 H 2.172980 3.065696 2.402588 2.968973 3.372554 13 C 2.603096 3.289641 3.387043 1.540021 2.169555 14 H 3.115333 4.018981 3.646049 2.182216 2.353583 15 H 3.491362 4.001146 4.273175 2.167843 2.645954 16 H 2.179381 2.413859 2.567614 3.517924 4.201212 6 7 8 9 10 6 H 0.000000 7 C 3.026502 0.000000 8 H 3.737522 1.084195 0.000000 9 C 3.490505 1.321307 2.114845 0.000000 10 H 4.426333 2.117143 2.499901 1.083220 0.000000 11 C 3.355785 2.442321 3.454705 1.497885 2.211011 12 H 3.950267 2.862671 3.854485 2.129162 2.822199 13 C 2.159008 1.498525 2.205186 2.454280 3.464425 14 H 3.027676 2.134063 2.769382 2.945247 3.936777 15 H 2.316179 2.147872 2.390024 3.330835 4.236823 16 H 4.154904 3.350210 4.265083 2.163487 2.407533 11 12 13 14 15 11 C 0.000000 12 H 1.111939 0.000000 13 C 2.838250 3.045726 0.000000 14 H 3.148123 2.945512 1.109899 0.000000 15 H 3.889965 4.153507 1.108034 1.769039 0.000000 16 H 1.105067 1.769273 3.912767 4.249364 4.932504 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 0.763710 -1.212207 -0.200711 2 1 0 1.079151 -1.376198 -1.248956 3 1 0 1.164005 -2.069234 0.373486 4 6 0 -0.772305 -1.221127 -0.131792 5 1 0 -1.106248 -2.015644 0.560830 6 1 0 -1.166352 -1.505834 -1.127746 7 6 0 -0.641493 1.312112 -0.156448 8 1 0 -1.217630 2.173778 -0.474374 9 6 0 0.679686 1.294036 -0.160018 10 1 0 1.281724 2.128022 -0.499701 11 6 0 1.411965 0.079363 0.321642 12 1 0 1.392307 0.074803 1.433398 13 6 0 -1.425775 0.111615 0.278623 14 1 0 -1.551899 0.144993 1.380828 15 1 0 -2.449382 0.152488 -0.143629 16 1 0 2.479592 0.110074 0.038087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6306443 4.6063096 2.5743145 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 146.5542549222 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000370 -0.000037 0.005177 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.120050759958E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 0.000953863 -0.001016546 0.000879564 2 1 0.000147221 0.000537952 -0.000301624 3 1 0.000100931 -0.000402667 -0.000342085 4 6 -0.001030384 -0.000453096 -0.001275158 5 1 -0.000283326 0.000290425 0.000408500 6 1 0.000080169 -0.000426351 -0.000067365 7 6 -0.020291141 0.000980524 -0.003674044 8 1 -0.001553374 0.001028712 -0.000549143 9 6 0.020553581 -0.000373859 0.001363923 10 1 0.001687245 0.001221306 0.000523547 11 6 0.001571086 -0.000966266 0.002009716 12 1 0.000429755 0.000094552 0.000155898 13 6 -0.002667092 -0.000433342 0.000531803 14 1 0.000681860 -0.000042959 0.000323286 15 1 -0.000503709 0.000072283 0.000606491 16 1 0.000123316 -0.000110667 -0.000593309 ------------------------------------------------------------------- Cartesian Forces: Max 0.020553581 RMS 0.004288238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022304748 RMS 0.002514037 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 38 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00811396 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09173 0.00021 0.00000 0.00048 0.00048 2.09221 R2 2.09106 0.00014 0.00000 0.00030 0.00030 2.09136 R3 2.90562 0.00345 0.00000 0.00774 0.00774 2.91335 R4 2.90382 0.00165 0.00000 0.00371 0.00371 2.90752 R5 2.08941 0.00017 0.00000 0.00038 0.00038 2.08979 R6 2.09432 0.00016 0.00000 0.00036 0.00036 2.09468 R7 2.91022 0.00169 0.00000 0.00378 0.00378 2.91400 R8 2.04883 0.00176 0.00000 0.00395 0.00395 2.05278 R9 2.49691 0.02230 0.00000 0.05000 0.05000 2.54691 R10 2.83180 0.00155 0.00000 0.00348 0.00348 2.83528 R11 2.04699 0.00176 0.00000 0.00394 0.00394 2.05093 R12 2.83059 0.00162 0.00000 0.00363 0.00363 2.83422 R13 2.10126 0.00012 0.00000 0.00027 0.00027 2.10153 R14 2.08827 0.00023 0.00000 0.00052 0.00052 2.08880 R15 2.09741 0.00019 0.00000 0.00042 0.00042 2.09782 R16 2.09388 0.00018 0.00000 0.00040 0.00040 2.09428 A1 1.84791 0.00030 0.00000 0.00068 0.00067 1.84858 A2 1.90316 -0.00026 0.00000 -0.00059 -0.00058 1.90257 A3 1.90310 -0.00071 0.00000 -0.00158 -0.00158 1.90152 A4 1.91095 -0.00085 0.00000 -0.00190 -0.00190 1.90905 A5 1.89862 -0.00059 0.00000 -0.00132 -0.00132 1.89730 A6 1.99443 0.00199 0.00000 0.00445 0.00445 1.99888 A7 1.91130 -0.00104 0.00000 -0.00234 -0.00234 1.90897 A8 1.89273 -0.00018 0.00000 -0.00041 -0.00041 1.89231 A9 2.01619 0.00218 0.00000 0.00489 0.00489 2.02108 A10 1.84519 0.00033 0.00000 0.00075 0.00075 1.84593 A11 1.90368 -0.00079 0.00000 -0.00176 -0.00176 1.90192 A12 1.88698 -0.00063 0.00000 -0.00141 -0.00141 1.88557 A13 2.14293 0.00171 0.00000 0.00384 0.00383 2.14676 A14 2.03053 0.00004 0.00000 0.00009 0.00009 2.03062 A15 2.10964 -0.00175 0.00000 -0.00393 -0.00393 2.10571 A16 2.14843 0.00162 0.00000 0.00364 0.00364 2.15207 A17 2.09330 -0.00155 0.00000 -0.00347 -0.00347 2.08984 A18 2.04145 -0.00008 0.00000 -0.00017 -0.00017 2.04128 A19 1.94556 -0.00049 0.00000 -0.00110 -0.00110 1.94446 A20 1.90601 -0.00024 0.00000 -0.00054 -0.00053 1.90548 A21 1.92166 0.00050 0.00000 0.00112 0.00112 1.92278 A22 1.89251 0.00062 0.00000 0.00139 0.00139 1.89390 A23 1.94686 -0.00033 0.00000 -0.00074 -0.00074 1.94613 A24 1.84808 -0.00004 0.00000 -0.00008 -0.00008 1.84800 A25 1.97560 -0.00055 0.00000 -0.00123 -0.00123 1.97437 A26 1.91654 -0.00034 0.00000 -0.00077 -0.00077 1.91577 A27 1.89902 0.00065 0.00000 0.00146 0.00147 1.90048 A28 1.90044 0.00046 0.00000 0.00104 0.00104 1.90147 A29 1.92122 -0.00011 0.00000 -0.00025 -0.00025 1.92098 A30 1.84664 -0.00009 0.00000 -0.00019 -0.00019 1.84644 D1 2.11838 0.00015 0.00000 0.00034 0.00035 2.11873 D2 0.11282 0.00041 0.00000 0.00093 0.00093 0.11374 D3 -2.00769 -0.00012 0.00000 -0.00027 -0.00027 -2.00796 D4 0.10402 0.00041 0.00000 0.00091 0.00091 0.10493 D5 -1.90155 0.00066 0.00000 0.00149 0.00149 -1.90006 D6 2.26113 0.00013 0.00000 0.00030 0.00029 2.26142 D7 -2.03041 0.00042 0.00000 0.00094 0.00094 -2.02947 D8 2.24720 0.00068 0.00000 0.00152 0.00152 2.24872 D9 0.12670 0.00015 0.00000 0.00033 0.00033 0.12702 D10 1.38272 -0.00020 0.00000 -0.00045 -0.00045 1.38227 D11 -2.80973 0.00011 0.00000 0.00024 0.00024 -2.80949 D12 -0.78758 0.00021 0.00000 0.00047 0.00047 -0.78711 D13 -2.89285 -0.00054 0.00000 -0.00121 -0.00121 -2.89406 D14 -0.80212 -0.00023 0.00000 -0.00052 -0.00052 -0.80264 D15 1.22004 -0.00013 0.00000 -0.00029 -0.00029 1.21975 D16 -0.75170 -0.00071 0.00000 -0.00159 -0.00159 -0.75328 D17 1.33903 -0.00040 0.00000 -0.00090 -0.00090 1.33814 D18 -2.92199 -0.00030 0.00000 -0.00067 -0.00067 -2.92266 D19 0.54305 0.00090 0.00000 0.00202 0.00202 0.54507 D20 -1.58476 0.00094 0.00000 0.00210 0.00210 -1.58266 D21 2.68482 0.00086 0.00000 0.00193 0.00193 2.68675 D22 2.70416 0.00048 0.00000 0.00108 0.00108 2.70524 D23 0.57635 0.00052 0.00000 0.00116 0.00116 0.57751 D24 -1.43725 0.00044 0.00000 0.00099 0.00099 -1.43626 D25 -1.58054 0.00014 0.00000 0.00031 0.00031 -1.58023 D26 2.57483 0.00017 0.00000 0.00039 0.00039 2.57522 D27 0.56123 0.00010 0.00000 0.00022 0.00022 0.56145 D28 -0.02364 -0.00002 0.00000 -0.00005 -0.00005 -0.02369 D29 3.11788 0.00037 0.00000 0.00083 0.00083 3.11871 D30 3.10319 -0.00004 0.00000 -0.00009 -0.00009 3.10310 D31 -0.03848 0.00035 0.00000 0.00079 0.00079 -0.03769 D32 2.50088 0.00040 0.00000 0.00089 0.00089 2.50177 D33 -1.64550 -0.00008 0.00000 -0.00018 -0.00018 -1.64569 D34 0.37148 0.00002 0.00000 0.00004 0.00004 0.37152 D35 -0.62686 0.00040 0.00000 0.00090 0.00090 -0.62596 D36 1.50994 -0.00008 0.00000 -0.00018 -0.00018 1.50977 D37 -2.75626 0.00002 0.00000 0.00004 0.00004 -2.75621 D38 0.74629 -0.00103 0.00000 -0.00230 -0.00230 0.74399 D39 -1.35241 -0.00083 0.00000 -0.00186 -0.00186 -1.35427 D40 2.90234 -0.00097 0.00000 -0.00218 -0.00218 2.90016 D41 -2.39537 -0.00066 0.00000 -0.00147 -0.00148 -2.39685 D42 1.78912 -0.00046 0.00000 -0.00104 -0.00104 1.78808 D43 -0.23932 -0.00061 0.00000 -0.00136 -0.00136 -0.24068 Item Value Threshold Converged? Maximum Force 0.022305 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.033822 0.001800 NO RMS Displacement 0.008112 0.001200 NO Predicted change in Energy=-1.774608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685917 -1.281419 -0.078398 2 1 0 1.070465 -1.512370 -1.090604 3 1 0 1.003882 -2.122849 0.566337 4 6 0 -0.854063 -1.227354 -0.126526 5 1 0 -1.269501 -1.971521 0.578156 6 1 0 -1.184550 -1.549636 -1.134292 7 6 0 -0.626094 1.297266 -0.269281 8 1 0 -1.144757 2.162050 -0.673202 9 6 0 0.716103 1.227012 -0.169044 10 1 0 1.380794 2.017449 -0.502642 11 6 0 1.354794 0.008355 0.427924 12 1 0 1.253362 0.062483 1.534047 13 6 0 -1.486785 0.148072 0.166222 14 1 0 -1.692152 0.243161 1.253028 15 1 0 -2.474599 0.202220 -0.333278 16 1 0 2.440930 -0.020581 0.224812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107148 0.000000 3 H 1.106702 1.767080 0.000000 4 C 1.541681 2.171287 2.175760 0.000000 5 H 2.175078 2.910502 2.278445 1.105871 0.000000 6 H 2.164602 2.255745 2.830185 1.108458 1.765696 7 C 2.899557 3.383333 3.879726 2.538908 3.437600 8 H 3.944952 4.310777 4.951108 3.445492 4.320633 9 C 2.510250 2.911883 3.441682 2.913957 3.838170 10 H 3.397847 3.591883 4.292650 3.957877 4.909589 11 C 1.538596 2.167805 2.164332 2.591031 3.290807 12 H 2.174407 3.066335 2.402994 2.976982 3.378719 13 C 2.612263 3.297909 3.394200 1.542023 2.170156 14 H 3.122860 4.025737 3.652143 2.183570 2.353488 15 H 3.500716 4.010092 4.279613 2.170844 2.647286 16 H 2.182136 2.415353 2.569296 3.526573 4.206937 6 7 8 9 10 6 H 0.000000 7 C 3.027370 0.000000 8 H 3.740428 1.086285 0.000000 9 C 3.500566 1.347768 2.142726 0.000000 10 H 4.438926 2.144929 2.535431 1.085307 0.000000 11 C 3.363945 2.464002 3.478309 1.499807 2.214291 12 H 3.957572 2.882540 3.876997 2.131969 2.825992 13 C 2.159837 1.500366 2.208557 2.475728 3.487829 14 H 3.028379 2.136596 2.773471 2.964785 3.958973 15 H 2.318373 2.149463 2.392689 3.355258 4.264715 16 H 4.162845 3.374535 4.292721 2.164864 2.409697 11 12 13 14 15 11 C 0.000000 12 H 1.112082 0.000000 13 C 2.857023 3.063769 0.000000 14 H 3.165409 2.964401 1.110120 0.000000 15 H 3.909126 4.171825 1.108246 1.769256 0.000000 16 H 1.105343 1.769552 3.931770 4.267219 4.952124 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 0.774509 -1.206668 -0.201515 2 1 0 1.090654 -1.367477 -1.250310 3 1 0 1.178802 -2.062515 0.371949 4 6 0 -0.765504 -1.226431 -0.132601 5 1 0 -1.091548 -2.024493 0.560034 6 1 0 -1.157061 -1.513902 -1.128956 7 6 0 -0.664256 1.310345 -0.156464 8 1 0 -1.251103 2.167541 -0.474020 9 6 0 0.683479 1.301584 -0.159719 10 1 0 1.284053 2.139578 -0.498787 11 6 0 1.420743 0.087677 0.322251 12 1 0 1.401819 0.081399 1.434154 13 6 0 -1.435933 0.099703 0.279378 14 1 0 -1.561722 0.130114 1.381929 15 1 0 -2.460483 0.129858 -0.142043 16 1 0 2.488358 0.122632 0.038072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978220 4.5712199 2.5538154 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 146.2297474535 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000379 -0.000068 -0.003605 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.141986606337E-02 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000596180 0.000086746 0.001042595 2 1 -0.000131815 0.000612726 -0.000066264 3 1 -0.000058698 -0.000229487 -0.000466587 4 6 0.000500317 0.000452964 -0.000956152 5 1 -0.000131266 0.000419484 0.000257624 6 1 0.000359102 -0.000327780 0.000158052 7 6 0.012808899 -0.001737196 -0.000691497 8 1 0.000993864 -0.000661294 0.000329289 9 6 -0.012685578 0.000368556 -0.000643478 10 1 -0.001114771 -0.000157808 0.001002772 11 6 -0.001647454 0.000505398 0.000470062 12 1 0.000296050 0.000201914 -0.000134758 13 6 0.000920315 0.000618232 -0.000328259 14 1 0.000865491 0.000035126 0.000068553 15 1 -0.000145256 -0.000022001 0.000613497 16 1 -0.000233019 -0.000165580 -0.000655450 ------------------------------------------------------------------- Cartesian Forces: Max 0.012808899 RMS 0.002673926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013995261 RMS 0.001585526 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 39 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00823483 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09221 -0.00011 0.00000 -0.00040 -0.00040 2.09180 R2 2.09136 -0.00011 0.00000 -0.00041 -0.00041 2.09096 R3 2.91335 -0.00216 0.00000 -0.00770 -0.00771 2.90565 R4 2.90752 -0.00101 0.00000 -0.00361 -0.00361 2.90391 R5 2.08979 -0.00007 0.00000 -0.00025 -0.00025 2.08955 R6 2.09468 -0.00016 0.00000 -0.00056 -0.00056 2.09413 R7 2.91400 -0.00107 0.00000 -0.00383 -0.00383 2.91017 R8 2.05278 -0.00112 0.00000 -0.00401 -0.00401 2.04877 R9 2.54691 -0.01400 0.00000 -0.05000 -0.05000 2.49691 R10 2.83528 -0.00097 0.00000 -0.00346 -0.00346 2.83182 R11 2.05093 -0.00111 0.00000 -0.00395 -0.00395 2.04698 R12 2.83422 -0.00097 0.00000 -0.00348 -0.00348 2.83075 R13 2.10153 -0.00015 0.00000 -0.00054 -0.00054 2.10099 R14 2.08880 -0.00010 0.00000 -0.00037 -0.00037 2.08842 R15 2.09782 -0.00009 0.00000 -0.00032 -0.00032 2.09750 R16 2.09428 -0.00015 0.00000 -0.00053 -0.00053 2.09375 A1 1.84858 -0.00014 0.00000 -0.00050 -0.00050 1.84808 A2 1.90257 0.00013 0.00000 0.00045 0.00045 1.90302 A3 1.90152 0.00027 0.00000 0.00098 0.00098 1.90250 A4 1.90905 0.00054 0.00000 0.00192 0.00192 1.91097 A5 1.89730 0.00051 0.00000 0.00183 0.00183 1.89913 A6 1.99888 -0.00123 0.00000 -0.00440 -0.00440 1.99448 A7 1.90897 0.00060 0.00000 0.00216 0.00216 1.91113 A8 1.89231 0.00020 0.00000 0.00073 0.00073 1.89304 A9 2.02108 -0.00148 0.00000 -0.00530 -0.00531 2.01577 A10 1.84593 -0.00016 0.00000 -0.00058 -0.00059 1.84534 A11 1.90192 0.00029 0.00000 0.00104 0.00104 1.90296 A12 1.88557 0.00065 0.00000 0.00232 0.00232 1.88789 A13 2.14676 -0.00101 0.00000 -0.00361 -0.00361 2.14315 A14 2.03062 0.00005 0.00000 0.00018 0.00018 2.03080 A15 2.10571 0.00097 0.00000 0.00347 0.00347 2.10919 A16 2.15207 -0.00101 0.00000 -0.00362 -0.00362 2.14845 A17 2.08984 0.00099 0.00000 0.00355 0.00355 2.09339 A18 2.04128 0.00002 0.00000 0.00007 0.00007 2.04135 A19 1.94446 0.00023 0.00000 0.00081 0.00080 1.94526 A20 1.90548 0.00034 0.00000 0.00122 0.00122 1.90670 A21 1.92278 -0.00049 0.00000 -0.00175 -0.00174 1.92104 A22 1.89390 -0.00021 0.00000 -0.00074 -0.00074 1.89315 A23 1.94613 -0.00001 0.00000 -0.00003 -0.00003 1.94610 A24 1.84800 0.00015 0.00000 0.00053 0.00053 1.84853 A25 1.97437 0.00028 0.00000 0.00100 0.00101 1.97537 A26 1.91577 0.00014 0.00000 0.00051 0.00051 1.91628 A27 1.90048 -0.00032 0.00000 -0.00116 -0.00116 1.89932 A28 1.90147 -0.00047 0.00000 -0.00167 -0.00167 1.89981 A29 1.92098 0.00024 0.00000 0.00087 0.00087 1.92185 A30 1.84644 0.00011 0.00000 0.00041 0.00041 1.84685 D1 2.11873 0.00060 0.00000 0.00213 0.00213 2.12086 D2 0.11374 0.00036 0.00000 0.00128 0.00128 0.11503 D3 -2.00796 0.00038 0.00000 0.00134 0.00134 -2.00662 D4 0.10493 0.00040 0.00000 0.00143 0.00143 0.10636 D5 -1.90006 0.00016 0.00000 0.00058 0.00058 -1.89948 D6 2.26142 0.00018 0.00000 0.00064 0.00064 2.26206 D7 -2.02947 0.00019 0.00000 0.00069 0.00069 -2.02879 D8 2.24872 -0.00005 0.00000 -0.00016 -0.00016 2.24856 D9 0.12702 -0.00003 0.00000 -0.00010 -0.00011 0.12691 D10 1.38227 -0.00022 0.00000 -0.00077 -0.00078 1.38149 D11 -2.80949 -0.00011 0.00000 -0.00040 -0.00040 -2.80989 D12 -0.78711 -0.00001 0.00000 -0.00004 -0.00005 -0.78715 D13 -2.89406 0.00004 0.00000 0.00014 0.00013 -2.89393 D14 -0.80264 0.00014 0.00000 0.00051 0.00051 -0.80213 D15 1.21975 0.00024 0.00000 0.00087 0.00087 1.22061 D16 -0.75328 0.00027 0.00000 0.00096 0.00095 -0.75233 D17 1.33814 0.00037 0.00000 0.00133 0.00133 1.33947 D18 -2.92266 0.00047 0.00000 0.00169 0.00169 -2.92097 D19 0.54507 -0.00020 0.00000 -0.00070 -0.00071 0.54436 D20 -1.58266 0.00011 0.00000 0.00038 0.00037 -1.58229 D21 2.68675 0.00007 0.00000 0.00026 0.00025 2.68701 D22 2.70524 -0.00025 0.00000 -0.00089 -0.00089 2.70435 D23 0.57751 0.00005 0.00000 0.00020 0.00019 0.57770 D24 -1.43626 0.00002 0.00000 0.00007 0.00007 -1.43619 D25 -1.58023 0.00005 0.00000 0.00018 0.00018 -1.58005 D26 2.57522 0.00035 0.00000 0.00126 0.00126 2.57648 D27 0.56145 0.00032 0.00000 0.00114 0.00114 0.56259 D28 -0.02369 -0.00001 0.00000 -0.00005 -0.00005 -0.02373 D29 3.11871 -0.00047 0.00000 -0.00167 -0.00167 3.11704 D30 3.10310 0.00083 0.00000 0.00298 0.00298 3.10607 D31 -0.03769 0.00038 0.00000 0.00135 0.00135 -0.03634 D32 2.50177 -0.00020 0.00000 -0.00073 -0.00073 2.50104 D33 -1.64569 -0.00017 0.00000 -0.00060 -0.00060 -1.64629 D34 0.37152 -0.00016 0.00000 -0.00057 -0.00057 0.37095 D35 -0.62596 -0.00099 0.00000 -0.00353 -0.00353 -0.62949 D36 1.50977 -0.00095 0.00000 -0.00340 -0.00340 1.50636 D37 -2.75621 -0.00094 0.00000 -0.00337 -0.00338 -2.75959 D38 0.74399 0.00048 0.00000 0.00170 0.00170 0.74569 D39 -1.35427 0.00005 0.00000 0.00017 0.00018 -1.35409 D40 2.90016 0.00000 0.00000 0.00000 0.00000 2.90015 D41 -2.39685 0.00005 0.00000 0.00017 0.00017 -2.39667 D42 1.78808 -0.00038 0.00000 -0.00135 -0.00135 1.78673 D43 -0.24068 -0.00043 0.00000 -0.00153 -0.00153 -0.24221 Item Value Threshold Converged? Maximum Force 0.013995 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.033615 0.001800 NO RMS Displacement 0.008237 0.001200 NO Predicted change in Energy=-2.311065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683657 -1.281825 -0.078803 2 1 0 1.068702 -1.511480 -1.090881 3 1 0 1.003885 -2.122734 0.565121 4 6 0 -0.852269 -1.228414 -0.126776 5 1 0 -1.269612 -1.971223 0.578009 6 1 0 -1.183356 -1.550816 -1.133983 7 6 0 -0.613100 1.292838 -0.268432 8 1 0 -1.127263 2.158114 -0.671347 9 6 0 0.702685 1.224315 -0.169054 10 1 0 1.363005 2.016071 -0.501401 11 6 0 1.345209 0.009581 0.427176 12 1 0 1.243785 0.064351 1.532981 13 6 0 -1.477146 0.148262 0.166278 14 1 0 -1.680543 0.245057 1.253130 15 1 0 -2.465001 0.205860 -0.332132 16 1 0 2.431108 -0.015621 0.223374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106935 0.000000 3 H 1.106486 1.766402 0.000000 4 C 1.537603 2.167892 2.173439 0.000000 5 H 2.173001 2.909342 2.278577 1.105741 0.000000 6 H 2.161366 2.252814 2.828086 1.108164 1.764965 7 C 2.889019 3.371807 3.869830 2.536529 3.435341 8 H 3.932393 4.296998 4.939261 3.441039 4.316546 9 C 2.507836 2.910036 3.439835 2.904401 3.828775 10 H 3.393556 3.588554 4.289072 3.946450 4.898399 11 C 1.536683 2.166698 2.163861 2.582325 3.283843 12 H 2.173425 3.065705 2.403673 2.969760 3.372343 13 C 2.602745 3.288850 3.387036 1.539996 2.169057 14 H 3.113657 4.017234 3.644989 2.182039 2.352987 15 H 3.491623 4.001502 4.273240 2.167998 2.645184 16 H 2.179029 2.412678 2.567816 3.517675 4.200652 6 7 8 9 10 6 H 0.000000 7 C 3.026671 0.000000 8 H 3.738092 1.084161 0.000000 9 C 3.491359 1.321310 2.114944 0.000000 10 H 4.427957 2.117152 2.500099 1.083216 0.000000 11 C 3.356441 2.442457 3.454861 1.497967 2.211012 12 H 3.951262 2.863964 3.855486 2.129607 2.821726 13 C 2.159596 1.498534 2.205342 2.453976 3.464241 14 H 3.028311 2.133643 2.769389 2.943013 3.934217 15 H 2.317647 2.148283 2.390796 3.331378 4.237824 16 H 4.154948 3.349797 4.264698 2.163073 2.407055 11 12 13 14 15 11 C 0.000000 12 H 1.111796 0.000000 13 C 2.837779 3.046044 0.000000 14 H 3.145286 2.943241 1.109950 0.000000 15 H 3.890087 4.153765 1.107966 1.769171 0.000000 16 H 1.105146 1.769520 3.912105 4.246649 4.932497 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 0.757345 -1.215947 -0.200985 2 1 0 1.071719 -1.380078 -1.249571 3 1 0 1.153368 -2.075656 0.372057 4 6 0 -0.778706 -1.217204 -0.131915 5 1 0 -1.116339 -2.009417 0.561673 6 1 0 -1.174543 -1.500708 -1.127388 7 6 0 -0.634872 1.315115 -0.157523 8 1 0 -1.206642 2.179853 -0.474873 9 6 0 0.686208 1.290543 -0.159857 10 1 0 1.292679 2.121929 -0.498008 11 6 0 1.412204 0.072086 0.322011 12 1 0 1.393409 0.067488 1.433639 13 6 0 -1.424863 0.118902 0.279047 14 1 0 -1.548117 0.153416 1.381592 15 1 0 -2.449129 0.164760 -0.140911 16 1 0 2.479695 0.097441 0.037113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6311240 4.6062374 2.5747602 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 146.5569131985 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000370 -0.000034 0.006157 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.122177165196E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 0.000935242 -0.000987646 0.000815891 2 1 0.000140310 0.000500639 -0.000295342 3 1 0.000116481 -0.000385017 -0.000325019 4 6 -0.001025600 -0.000482769 -0.001104867 5 1 -0.000277047 0.000253762 0.000366177 6 1 0.000067716 -0.000384094 -0.000082678 7 6 -0.020293465 0.001033638 -0.003523983 8 1 -0.001550730 0.001001762 -0.000615460 9 6 0.020543696 -0.000344420 0.001450818 10 1 0.001688530 0.001198582 0.000472990 11 6 0.001620899 -0.000971754 0.001842589 12 1 0.000400645 0.000094112 0.000159583 13 6 -0.002649370 -0.000440920 0.000456687 14 1 0.000642045 -0.000052839 0.000316477 15 1 -0.000492442 0.000081061 0.000587303 16 1 0.000133088 -0.000114096 -0.000521165 ------------------------------------------------------------------- Cartesian Forces: Max 0.020543696 RMS 0.004281630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022312708 RMS 0.002513859 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 40 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00811775 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09180 0.00021 0.00000 0.00048 0.00048 2.09229 R2 2.09096 0.00014 0.00000 0.00031 0.00031 2.09126 R3 2.90565 0.00345 0.00000 0.00774 0.00774 2.91339 R4 2.90391 0.00166 0.00000 0.00371 0.00371 2.90762 R5 2.08955 0.00017 0.00000 0.00038 0.00038 2.08992 R6 2.09413 0.00017 0.00000 0.00037 0.00037 2.09450 R7 2.91017 0.00169 0.00000 0.00378 0.00378 2.91395 R8 2.04877 0.00176 0.00000 0.00395 0.00395 2.05272 R9 2.49691 0.02231 0.00000 0.05000 0.05000 2.54692 R10 2.83182 0.00155 0.00000 0.00348 0.00348 2.83530 R11 2.04698 0.00176 0.00000 0.00394 0.00394 2.05093 R12 2.83075 0.00162 0.00000 0.00362 0.00362 2.83437 R13 2.10099 0.00013 0.00000 0.00028 0.00028 2.10127 R14 2.08842 0.00023 0.00000 0.00051 0.00051 2.08894 R15 2.09750 0.00019 0.00000 0.00042 0.00042 2.09792 R16 2.09375 0.00018 0.00000 0.00040 0.00040 2.09415 A1 1.84808 0.00030 0.00000 0.00067 0.00066 1.84874 A2 1.90302 -0.00026 0.00000 -0.00059 -0.00059 1.90243 A3 1.90250 -0.00070 0.00000 -0.00156 -0.00156 1.90094 A4 1.91097 -0.00084 0.00000 -0.00189 -0.00189 1.90908 A5 1.89913 -0.00060 0.00000 -0.00134 -0.00134 1.89779 A6 1.99448 0.00199 0.00000 0.00446 0.00446 1.99893 A7 1.91113 -0.00104 0.00000 -0.00232 -0.00232 1.90881 A8 1.89304 -0.00020 0.00000 -0.00044 -0.00044 1.89260 A9 2.01577 0.00219 0.00000 0.00490 0.00490 2.02067 A10 1.84534 0.00033 0.00000 0.00074 0.00074 1.84609 A11 1.90296 -0.00076 0.00000 -0.00171 -0.00171 1.90125 A12 1.88789 -0.00065 0.00000 -0.00146 -0.00147 1.88643 A13 2.14315 0.00171 0.00000 0.00382 0.00382 2.14697 A14 2.03080 0.00003 0.00000 0.00008 0.00007 2.03087 A15 2.10919 -0.00174 0.00000 -0.00390 -0.00390 2.10529 A16 2.14845 0.00162 0.00000 0.00364 0.00364 2.15209 A17 2.09339 -0.00155 0.00000 -0.00347 -0.00347 2.08992 A18 2.04135 -0.00007 0.00000 -0.00016 -0.00017 2.04118 A19 1.94526 -0.00048 0.00000 -0.00108 -0.00108 1.94418 A20 1.90670 -0.00025 0.00000 -0.00057 -0.00056 1.90613 A21 1.92104 0.00051 0.00000 0.00115 0.00115 1.92218 A22 1.89315 0.00060 0.00000 0.00135 0.00135 1.89451 A23 1.94610 -0.00031 0.00000 -0.00069 -0.00069 1.94540 A24 1.84853 -0.00005 0.00000 -0.00011 -0.00011 1.84842 A25 1.97537 -0.00055 0.00000 -0.00123 -0.00123 1.97415 A26 1.91628 -0.00035 0.00000 -0.00078 -0.00078 1.91550 A27 1.89932 0.00066 0.00000 0.00147 0.00147 1.90079 A28 1.89981 0.00047 0.00000 0.00105 0.00105 1.90086 A29 1.92185 -0.00011 0.00000 -0.00025 -0.00025 1.92160 A30 1.84685 -0.00009 0.00000 -0.00020 -0.00020 1.84665 D1 2.12086 0.00012 0.00000 0.00026 0.00026 2.12112 D2 0.11503 0.00038 0.00000 0.00085 0.00085 0.11588 D3 -2.00662 -0.00012 0.00000 -0.00026 -0.00027 -2.00689 D4 0.10636 0.00037 0.00000 0.00083 0.00083 0.10719 D5 -1.89948 0.00063 0.00000 0.00142 0.00142 -1.89805 D6 2.26206 0.00014 0.00000 0.00031 0.00031 2.26237 D7 -2.02879 0.00039 0.00000 0.00088 0.00088 -2.02791 D8 2.24856 0.00066 0.00000 0.00147 0.00147 2.25003 D9 0.12691 0.00016 0.00000 0.00035 0.00035 0.12727 D10 1.38149 -0.00018 0.00000 -0.00041 -0.00041 1.38108 D11 -2.80989 0.00010 0.00000 0.00023 0.00023 -2.80967 D12 -0.78715 0.00019 0.00000 0.00042 0.00042 -0.78673 D13 -2.89393 -0.00053 0.00000 -0.00118 -0.00118 -2.89511 D14 -0.80213 -0.00024 0.00000 -0.00054 -0.00054 -0.80267 D15 1.22061 -0.00016 0.00000 -0.00035 -0.00035 1.22026 D16 -0.75233 -0.00069 0.00000 -0.00156 -0.00156 -0.75389 D17 1.33947 -0.00041 0.00000 -0.00092 -0.00092 1.33855 D18 -2.92097 -0.00032 0.00000 -0.00073 -0.00073 -2.92170 D19 0.54436 0.00087 0.00000 0.00194 0.00194 0.54631 D20 -1.58229 0.00089 0.00000 0.00200 0.00200 -1.58028 D21 2.68701 0.00083 0.00000 0.00185 0.00185 2.68886 D22 2.70435 0.00048 0.00000 0.00108 0.00108 2.70543 D23 0.57770 0.00051 0.00000 0.00114 0.00114 0.57884 D24 -1.43619 0.00044 0.00000 0.00099 0.00099 -1.43520 D25 -1.58005 0.00013 0.00000 0.00029 0.00030 -1.57976 D26 2.57648 0.00016 0.00000 0.00036 0.00036 2.57684 D27 0.56259 0.00009 0.00000 0.00020 0.00021 0.56280 D28 -0.02373 0.00000 0.00000 -0.00001 -0.00001 -0.02374 D29 3.11704 0.00042 0.00000 0.00094 0.00094 3.11798 D30 3.10607 -0.00008 0.00000 -0.00017 -0.00017 3.10591 D31 -0.03634 0.00035 0.00000 0.00078 0.00078 -0.03556 D32 2.50104 0.00038 0.00000 0.00085 0.00085 2.50189 D33 -1.64629 -0.00010 0.00000 -0.00022 -0.00022 -1.64651 D34 0.37095 0.00000 0.00000 -0.00001 -0.00001 0.37094 D35 -0.62949 0.00044 0.00000 0.00098 0.00098 -0.62852 D36 1.50636 -0.00004 0.00000 -0.00009 -0.00009 1.50627 D37 -2.75959 0.00005 0.00000 0.00012 0.00012 -2.75947 D38 0.74569 -0.00105 0.00000 -0.00234 -0.00234 0.74335 D39 -1.35409 -0.00083 0.00000 -0.00186 -0.00186 -1.35595 D40 2.90015 -0.00096 0.00000 -0.00215 -0.00215 2.89801 D41 -2.39667 -0.00065 0.00000 -0.00145 -0.00145 -2.39812 D42 1.78673 -0.00043 0.00000 -0.00097 -0.00097 1.78576 D43 -0.24221 -0.00056 0.00000 -0.00126 -0.00126 -0.24347 Item Value Threshold Converged? Maximum Force 0.022313 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.033810 0.001800 NO RMS Displacement 0.008116 0.001200 NO Predicted change in Energy=-1.820359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685738 -1.281363 -0.078374 2 1 0 1.070541 -1.511039 -1.090819 3 1 0 1.003634 -2.123391 0.565522 4 6 0 -0.854252 -1.227494 -0.126966 5 1 0 -1.269674 -1.970961 0.578572 6 1 0 -1.184715 -1.550666 -1.134349 7 6 0 -0.626086 1.296839 -0.270931 8 1 0 -1.144663 2.161706 -0.674698 9 6 0 0.715998 1.226941 -0.168903 10 1 0 1.380897 2.017887 -0.500864 11 6 0 1.354373 0.008319 0.428662 12 1 0 1.253355 0.062425 1.534687 13 6 0 -1.486660 0.148031 0.165854 14 1 0 -1.689868 0.243705 1.253069 15 1 0 -2.475296 0.202010 -0.331884 16 1 0 2.440422 -0.020613 0.224681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107190 0.000000 3 H 1.106649 1.767178 0.000000 4 C 1.541698 2.171230 2.175756 0.000000 5 H 2.175030 2.911185 2.278450 1.105939 0.000000 6 H 2.164763 2.256024 2.829566 1.108362 1.765776 7 C 2.899153 3.381559 3.879899 2.538709 3.437205 8 H 3.944704 4.309216 4.951301 3.445435 4.320330 9 C 2.510120 2.910698 3.441924 2.914051 3.837732 10 H 3.398057 3.591334 4.292981 3.958306 4.909339 11 C 1.538648 2.167448 2.164702 2.591134 3.290234 12 H 2.174839 3.066348 2.404045 2.977749 3.378533 13 C 2.611920 3.297122 3.394209 1.541996 2.169688 14 H 3.121230 4.024027 3.651139 2.183386 2.352925 15 H 3.500971 4.010422 4.279694 2.171003 2.646556 16 H 2.181800 2.414225 2.569476 3.526343 4.206413 6 7 8 9 10 6 H 0.000000 7 C 3.027513 0.000000 8 H 3.740934 1.086252 0.000000 9 C 3.501413 1.347771 2.142819 0.000000 10 H 4.440522 2.144938 2.535617 1.085303 0.000000 11 C 3.364580 2.464129 3.478456 1.499883 2.214291 12 H 3.958535 2.883806 3.877997 2.132386 2.825521 13 C 2.160386 1.500376 2.208705 2.475441 3.487657 14 H 3.028978 2.136188 2.773493 2.962591 3.956462 15 H 2.319789 2.149870 2.393432 3.355801 4.265698 16 H 4.162889 3.374135 4.292346 2.164472 2.409251 11 12 13 14 15 11 C 0.000000 12 H 1.111946 0.000000 13 C 2.856581 3.064101 0.000000 14 H 3.162666 2.962217 1.110172 0.000000 15 H 3.909259 4.172099 1.108178 1.769382 0.000000 16 H 1.105418 1.769785 3.931141 4.264591 4.952132 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 0.770449 -1.209015 -0.201791 2 1 0 1.085814 -1.369410 -1.250928 3 1 0 1.172122 -2.066790 0.370531 4 6 0 -0.769626 -1.224003 -0.132697 5 1 0 -1.097892 -2.020444 0.560863 6 1 0 -1.162437 -1.510990 -1.128591 7 6 0 -0.660110 1.312221 -0.157516 8 1 0 -1.244234 2.171420 -0.474564 9 6 0 0.687598 1.299382 -0.159533 10 1 0 1.291034 2.135918 -0.497106 11 6 0 1.420885 0.083036 0.322590 12 1 0 1.402817 0.076679 1.434371 13 6 0 -1.435296 0.104339 0.279787 14 1 0 -1.558361 0.135675 1.382673 15 1 0 -2.460598 0.137549 -0.139390 16 1 0 2.488334 0.114636 0.037105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978391 4.5715777 2.5542314 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 146.2322347417 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000380 -0.000067 -0.004547 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.144047441071E-02 A.U. after 11 cycles NFock= 10 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 -0.000612915 0.000116323 0.000980111 2 1 -0.000138345 0.000576790 -0.000059441 3 1 -0.000044539 -0.000212226 -0.000449768 4 6 0.000506361 0.000425655 -0.000796884 5 1 -0.000124742 0.000384985 0.000217811 6 1 0.000346952 -0.000288590 0.000143816 7 6 0.012800917 -0.001676998 -0.000502798 8 1 0.000995642 -0.000685609 0.000268846 9 6 -0.012693486 0.000387059 -0.000604961 10 1 -0.001114051 -0.000180896 0.000950063 11 6 -0.001600129 0.000496487 0.000311796 12 1 0.000268474 0.000200514 -0.000131041 13 6 0.000941074 0.000612526 -0.000394863 14 1 0.000826371 0.000026180 0.000060916 15 1 -0.000133676 -0.000013798 0.000593395 16 1 -0.000223907 -0.000168400 -0.000586998 ------------------------------------------------------------------- Cartesian Forces: Max 0.012800917 RMS 0.002667991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013986525 RMS 0.001582870 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 41 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00822659 RMS(Int)= 0.00001008 Iteration 2 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09229 -0.00011 0.00000 -0.00041 -0.00041 2.09188 R2 2.09126 -0.00011 0.00000 -0.00040 -0.00040 2.09086 R3 2.91339 -0.00216 0.00000 -0.00771 -0.00771 2.90567 R4 2.90762 -0.00101 0.00000 -0.00362 -0.00363 2.90400 R5 2.08992 -0.00007 0.00000 -0.00026 -0.00026 2.08966 R6 2.09450 -0.00015 0.00000 -0.00054 -0.00054 2.09396 R7 2.91395 -0.00107 0.00000 -0.00382 -0.00383 2.91013 R8 2.05272 -0.00112 0.00000 -0.00401 -0.00401 2.04871 R9 2.54692 -0.01399 0.00000 -0.05000 -0.05000 2.49692 R10 2.83530 -0.00097 0.00000 -0.00347 -0.00347 2.83183 R11 2.05093 -0.00110 0.00000 -0.00395 -0.00395 2.04698 R12 2.83437 -0.00098 0.00000 -0.00349 -0.00349 2.83088 R13 2.10127 -0.00014 0.00000 -0.00052 -0.00052 2.10076 R14 2.08894 -0.00011 0.00000 -0.00038 -0.00038 2.08855 R15 2.09792 -0.00009 0.00000 -0.00032 -0.00032 2.09760 R16 2.09415 -0.00015 0.00000 -0.00053 -0.00053 2.09362 A1 1.84874 -0.00014 0.00000 -0.00052 -0.00052 1.84822 A2 1.90243 0.00012 0.00000 0.00044 0.00044 1.90288 A3 1.90094 0.00028 0.00000 0.00101 0.00100 1.90194 A4 1.90908 0.00054 0.00000 0.00193 0.00193 1.91101 A5 1.89779 0.00050 0.00000 0.00180 0.00180 1.89959 A6 1.99893 -0.00123 0.00000 -0.00439 -0.00440 1.99454 A7 1.90881 0.00061 0.00000 0.00219 0.00219 1.91100 A8 1.89260 0.00019 0.00000 0.00069 0.00069 1.89329 A9 2.02067 -0.00148 0.00000 -0.00528 -0.00528 2.01539 A10 1.84609 -0.00017 0.00000 -0.00059 -0.00060 1.84549 A11 1.90125 0.00031 0.00000 0.00110 0.00110 1.90236 A12 1.88643 0.00063 0.00000 0.00224 0.00225 1.88867 A13 2.14697 -0.00101 0.00000 -0.00363 -0.00363 2.14333 A14 2.03087 0.00005 0.00000 0.00017 0.00016 2.03104 A15 2.10529 0.00098 0.00000 0.00349 0.00349 2.10878 A16 2.15209 -0.00101 0.00000 -0.00363 -0.00363 2.14846 A17 2.08992 0.00099 0.00000 0.00356 0.00356 2.09348 A18 2.04118 0.00002 0.00000 0.00007 0.00007 2.04125 A19 1.94418 0.00023 0.00000 0.00083 0.00083 1.94501 A20 1.90613 0.00033 0.00000 0.00118 0.00118 1.90731 A21 1.92218 -0.00048 0.00000 -0.00171 -0.00171 1.92047 A22 1.89451 -0.00022 0.00000 -0.00079 -0.00079 1.89371 A23 1.94540 0.00001 0.00000 0.00004 0.00004 1.94544 A24 1.84842 0.00014 0.00000 0.00049 0.00049 1.84892 A25 1.97415 0.00029 0.00000 0.00102 0.00103 1.97517 A26 1.91550 0.00014 0.00000 0.00050 0.00050 1.91600 A27 1.90079 -0.00032 0.00000 -0.00116 -0.00116 1.89963 A28 1.90086 -0.00046 0.00000 -0.00165 -0.00166 1.89920 A29 1.92160 0.00024 0.00000 0.00086 0.00086 1.92246 A30 1.84665 0.00011 0.00000 0.00040 0.00040 1.84704 D1 2.12112 0.00056 0.00000 0.00200 0.00200 2.12312 D2 0.11588 0.00033 0.00000 0.00117 0.00117 0.11705 D3 -2.00689 0.00038 0.00000 0.00134 0.00134 -2.00555 D4 0.10719 0.00037 0.00000 0.00131 0.00131 0.10851 D5 -1.89805 0.00013 0.00000 0.00048 0.00048 -1.89757 D6 2.26237 0.00018 0.00000 0.00065 0.00065 2.26302 D7 -2.02791 0.00017 0.00000 0.00059 0.00059 -2.02732 D8 2.25003 -0.00007 0.00000 -0.00024 -0.00024 2.24979 D9 0.12727 -0.00002 0.00000 -0.00007 -0.00007 0.12720 D10 1.38108 -0.00020 0.00000 -0.00072 -0.00072 1.38037 D11 -2.80967 -0.00012 0.00000 -0.00042 -0.00042 -2.81008 D12 -0.78673 -0.00003 0.00000 -0.00011 -0.00011 -0.78685 D13 -2.89511 0.00005 0.00000 0.00018 0.00018 -2.89493 D14 -0.80267 0.00013 0.00000 0.00047 0.00048 -0.80219 D15 1.22026 0.00022 0.00000 0.00078 0.00078 1.22104 D16 -0.75389 0.00028 0.00000 0.00100 0.00099 -0.75289 D17 1.33855 0.00036 0.00000 0.00130 0.00130 1.33985 D18 -2.92170 0.00045 0.00000 0.00160 0.00160 -2.92010 D19 0.54631 -0.00023 0.00000 -0.00082 -0.00083 0.54548 D20 -1.58028 0.00007 0.00000 0.00024 0.00023 -1.58005 D21 2.68886 0.00004 0.00000 0.00013 0.00013 2.68899 D22 2.70543 -0.00025 0.00000 -0.00089 -0.00089 2.70454 D23 0.57884 0.00005 0.00000 0.00017 0.00017 0.57901 D24 -1.43520 0.00002 0.00000 0.00007 0.00006 -1.43513 D25 -1.57976 0.00004 0.00000 0.00016 0.00016 -1.57960 D26 2.57684 0.00034 0.00000 0.00122 0.00122 2.57806 D27 0.56280 0.00031 0.00000 0.00112 0.00112 0.56391 D28 -0.02374 0.00000 0.00000 0.00002 0.00002 -0.02372 D29 3.11798 -0.00042 0.00000 -0.00150 -0.00150 3.11647 D30 3.10591 0.00080 0.00000 0.00286 0.00286 3.10876 D31 -0.03556 0.00037 0.00000 0.00134 0.00134 -0.03423 D32 2.50189 -0.00022 0.00000 -0.00079 -0.00079 2.50110 D33 -1.64651 -0.00018 0.00000 -0.00065 -0.00065 -1.64716 D34 0.37094 -0.00018 0.00000 -0.00064 -0.00064 0.37029 D35 -0.62852 -0.00096 0.00000 -0.00343 -0.00343 -0.63195 D36 1.50627 -0.00092 0.00000 -0.00329 -0.00329 1.50298 D37 -2.75947 -0.00092 0.00000 -0.00328 -0.00328 -2.76275 D38 0.74335 0.00046 0.00000 0.00164 0.00164 0.74499 D39 -1.35595 0.00005 0.00000 0.00019 0.00019 -1.35576 D40 2.89801 0.00001 0.00000 0.00005 0.00005 2.89806 D41 -2.39812 0.00006 0.00000 0.00021 0.00021 -2.39791 D42 1.78576 -0.00035 0.00000 -0.00124 -0.00124 1.78452 D43 -0.24347 -0.00039 0.00000 -0.00138 -0.00138 -0.24485 Item Value Threshold Converged? Maximum Force 0.013987 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.033641 0.001800 NO RMS Displacement 0.008229 0.001200 NO Predicted change in Energy=-2.436497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683481 -1.281767 -0.078783 2 1 0 1.068734 -1.510196 -1.091104 3 1 0 1.003679 -2.123249 0.564318 4 6 0 -0.852452 -1.228550 -0.127161 5 1 0 -1.269781 -1.970703 0.578418 6 1 0 -1.183514 -1.551782 -1.134016 7 6 0 -0.613092 1.292432 -0.269994 8 1 0 -1.127161 2.157758 -0.672839 9 6 0 0.702582 1.224258 -0.168890 10 1 0 1.363095 2.016507 -0.499670 11 6 0 1.344817 0.009542 0.427864 12 1 0 1.243792 0.064284 1.533582 13 6 0 -1.477032 0.148227 0.165921 14 1 0 -1.678366 0.245581 1.253163 15 1 0 -2.465671 0.205665 -0.330800 16 1 0 2.430634 -0.015669 0.223251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106975 0.000000 3 H 1.106435 1.766491 0.000000 4 C 1.537615 2.167825 2.173442 0.000000 5 H 2.172965 2.909987 2.278616 1.105801 0.000000 6 H 2.161502 2.253040 2.827495 1.108078 1.765040 7 C 2.888627 3.370087 3.870000 2.536345 3.434981 8 H 3.932132 4.295438 4.939440 3.440976 4.316269 9 C 2.507717 2.908914 3.440066 2.904504 3.828376 10 H 3.393764 3.588046 4.289386 3.946873 4.898179 11 C 1.536728 2.166353 2.164206 2.582424 3.283315 12 H 2.173826 3.065715 2.404667 2.970476 3.372174 13 C 2.602418 3.288070 3.387071 1.539972 2.168633 14 H 3.112104 4.015582 3.644067 2.181855 2.352474 15 H 3.491865 4.001782 4.273344 2.168160 2.644505 16 H 2.178709 2.411619 2.567960 3.517459 4.200163 6 7 8 9 10 6 H 0.000000 7 C 3.026792 0.000000 8 H 3.738523 1.084131 0.000000 9 C 3.492166 1.321313 2.115029 0.000000 10 H 4.429481 2.117156 2.500263 1.083213 0.000000 11 C 3.357031 2.442585 3.455005 1.498038 2.211010 12 H 3.952159 2.865179 3.856469 2.129991 2.821263 13 C 2.160097 1.498539 2.205481 2.453703 3.464073 14 H 3.028863 2.133240 2.769429 2.940912 3.931805 15 H 2.318987 2.148676 2.391500 3.331903 4.238764 16 H 4.154982 3.349431 4.264349 2.162719 2.406656 11 12 13 14 15 11 C 0.000000 12 H 1.111672 0.000000 13 C 2.837372 3.046379 0.000000 14 H 3.142685 2.941175 1.110003 0.000000 15 H 3.890226 4.154037 1.107898 1.769288 0.000000 16 H 1.105215 1.769733 3.911521 4.244155 4.932521 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 0.750846 -1.219729 -0.201254 2 1 0 1.064096 -1.384113 -1.250181 3 1 0 1.142549 -2.082090 0.370672 4 6 0 -0.785194 -1.213184 -0.131979 5 1 0 -1.126606 -2.003105 0.562469 6 1 0 -1.182824 -1.495344 -1.127023 7 6 0 -0.628101 1.318153 -0.158526 8 1 0 -1.195397 2.185943 -0.475472 9 6 0 0.692844 1.286972 -0.159651 10 1 0 1.303790 2.115656 -0.496368 11 6 0 1.412441 0.064677 0.322317 12 1 0 1.394461 0.060024 1.433834 13 6 0 -1.423936 0.126320 0.279423 14 1 0 -1.544495 0.161937 1.382285 15 1 0 -2.448767 0.177285 -0.138385 16 1 0 2.479791 0.084549 0.036189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6315647 4.6061631 2.5751518 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 146.5592982264 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000370 -0.000031 0.007146 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.124024848861E-02 A.U. after 11 cycles NFock= 10 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 0.000921404 -0.000961235 0.000755358 2 1 0.000135001 0.000466492 -0.000289094 3 1 0.000128799 -0.000369073 -0.000308581 4 6 -0.001022222 -0.000506431 -0.000963928 5 1 -0.000270748 0.000222102 0.000330531 6 1 0.000055786 -0.000348895 -0.000094925 7 6 -0.020297018 0.001082135 -0.003392398 8 1 -0.001548476 0.000978895 -0.000671663 9 6 0.020536427 -0.000321295 0.001520128 10 1 0.001689898 0.001178138 0.000427725 11 6 0.001661783 -0.000976030 0.001704478 12 1 0.000374865 0.000092305 0.000162552 13 6 -0.002629594 -0.000449318 0.000401531 14 1 0.000603603 -0.000061087 0.000309460 15 1 -0.000481368 0.000088461 0.000567241 16 1 0.000141859 -0.000115164 -0.000458414 ------------------------------------------------------------------- Cartesian Forces: Max 0.020536427 RMS 0.004276607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022320022 RMS 0.002513817 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 8 9 10 11 12 13 14 15 42 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00812101 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09188 0.00022 0.00000 0.00048 0.00048 2.09236 R2 2.09086 0.00014 0.00000 0.00031 0.00031 2.09117 R3 2.90567 0.00346 0.00000 0.00774 0.00774 2.91341 R4 2.90400 0.00166 0.00000 0.00372 0.00372 2.90771 R5 2.08966 0.00016 0.00000 0.00037 0.00037 2.09003 R6 2.09396 0.00017 0.00000 0.00038 0.00038 2.09435 R7 2.91013 0.00169 0.00000 0.00378 0.00378 2.91390 R8 2.04871 0.00177 0.00000 0.00395 0.00395 2.05267 R9 2.49692 0.02232 0.00000 0.05000 0.05000 2.54692 R10 2.83183 0.00155 0.00000 0.00348 0.00348 2.83531 R11 2.04698 0.00176 0.00000 0.00395 0.00395 2.05092 R12 2.83088 0.00161 0.00000 0.00361 0.00361 2.83449 R13 2.10076 0.00013 0.00000 0.00030 0.00030 2.10105 R14 2.08855 0.00023 0.00000 0.00051 0.00051 2.08906 R15 2.09760 0.00019 0.00000 0.00042 0.00042 2.09802 R16 2.09362 0.00018 0.00000 0.00040 0.00040 2.09403 A1 1.84822 0.00029 0.00000 0.00066 0.00066 1.84888 A2 1.90288 -0.00026 0.00000 -0.00059 -0.00059 1.90229 A3 1.90194 -0.00069 0.00000 -0.00154 -0.00154 1.90040 A4 1.91101 -0.00084 0.00000 -0.00189 -0.00188 1.90913 A5 1.89959 -0.00061 0.00000 -0.00136 -0.00136 1.89823 A6 1.99454 0.00199 0.00000 0.00447 0.00446 1.99900 A7 1.91100 -0.00103 0.00000 -0.00230 -0.00230 1.90871 A8 1.89329 -0.00020 0.00000 -0.00046 -0.00046 1.89284 A9 2.01539 0.00219 0.00000 0.00491 0.00491 2.02029 A10 1.84549 0.00033 0.00000 0.00074 0.00074 1.84622 A11 1.90236 -0.00075 0.00000 -0.00167 -0.00167 1.90069 A12 1.88867 -0.00067 0.00000 -0.00151 -0.00151 1.88716 A13 2.14333 0.00170 0.00000 0.00381 0.00381 2.14714 A14 2.03104 0.00003 0.00000 0.00006 0.00006 2.03110 A15 2.10878 -0.00173 0.00000 -0.00388 -0.00387 2.10491 A16 2.14846 0.00162 0.00000 0.00364 0.00364 2.15210 A17 2.09348 -0.00155 0.00000 -0.00348 -0.00348 2.09000 A18 2.04125 -0.00007 0.00000 -0.00016 -0.00016 2.04109 A19 1.94501 -0.00047 0.00000 -0.00106 -0.00106 1.94395 A20 1.90731 -0.00026 0.00000 -0.00059 -0.00059 1.90672 A21 1.92047 0.00052 0.00000 0.00117 0.00117 1.92164 A22 1.89371 0.00059 0.00000 0.00132 0.00132 1.89503 A23 1.94544 -0.00029 0.00000 -0.00066 -0.00066 1.94478 A24 1.84892 -0.00006 0.00000 -0.00013 -0.00013 1.84879 A25 1.97517 -0.00055 0.00000 -0.00122 -0.00122 1.97395 A26 1.91600 -0.00035 0.00000 -0.00079 -0.00079 1.91522 A27 1.89963 0.00066 0.00000 0.00148 0.00148 1.90111 A28 1.89920 0.00047 0.00000 0.00106 0.00106 1.90026 A29 1.92246 -0.00012 0.00000 -0.00026 -0.00026 1.92219 A30 1.84704 -0.00010 0.00000 -0.00021 -0.00021 1.84683 D1 2.12312 0.00008 0.00000 0.00018 0.00018 2.12331 D2 0.11705 0.00035 0.00000 0.00078 0.00078 0.11783 D3 -2.00555 -0.00012 0.00000 -0.00027 -0.00027 -2.00581 D4 0.10851 0.00034 0.00000 0.00076 0.00076 0.10927 D5 -1.89757 0.00061 0.00000 0.00136 0.00136 -1.89621 D6 2.26302 0.00014 0.00000 0.00032 0.00031 2.26333 D7 -2.02732 0.00037 0.00000 0.00083 0.00083 -2.02649 D8 2.24979 0.00064 0.00000 0.00143 0.00143 2.25122 D9 0.12720 0.00017 0.00000 0.00038 0.00038 0.12757 D10 1.38037 -0.00017 0.00000 -0.00037 -0.00037 1.37999 D11 -2.81008 0.00010 0.00000 0.00022 0.00022 -2.80986 D12 -0.78685 0.00017 0.00000 0.00039 0.00038 -0.78646 D13 -2.89493 -0.00052 0.00000 -0.00116 -0.00116 -2.89609 D14 -0.80219 -0.00025 0.00000 -0.00056 -0.00056 -0.80276 D15 1.22104 -0.00018 0.00000 -0.00040 -0.00040 1.22065 D16 -0.75289 -0.00068 0.00000 -0.00153 -0.00153 -0.75442 D17 1.33985 -0.00042 0.00000 -0.00094 -0.00094 1.33891 D18 -2.92010 -0.00035 0.00000 -0.00077 -0.00077 -2.92088 D19 0.54548 0.00084 0.00000 0.00188 0.00188 0.54736 D20 -1.58005 0.00086 0.00000 0.00192 0.00192 -1.57813 D21 2.68899 0.00080 0.00000 0.00178 0.00178 2.69078 D22 2.70454 0.00048 0.00000 0.00108 0.00108 2.70562 D23 0.57901 0.00050 0.00000 0.00112 0.00112 0.58013 D24 -1.43513 0.00044 0.00000 0.00098 0.00098 -1.43415 D25 -1.57960 0.00013 0.00000 0.00028 0.00029 -1.57931 D26 2.57806 0.00015 0.00000 0.00033 0.00033 2.57838 D27 0.56391 0.00008 0.00000 0.00019 0.00019 0.56410 D28 -0.02372 0.00001 0.00000 0.00003 0.00003 -0.02369 D29 3.11647 0.00046 0.00000 0.00103 0.00103 3.11751 D30 3.10876 -0.00011 0.00000 -0.00024 -0.00024 3.10852 D31 -0.03423 0.00034 0.00000 0.00076 0.00076 -0.03346 D32 2.50110 0.00036 0.00000 0.00081 0.00081 2.50191 D33 -1.64716 -0.00011 0.00000 -0.00025 -0.00025 -1.64741 D34 0.37029 -0.00002 0.00000 -0.00005 -0.00005 0.37025 D35 -0.63195 0.00047 0.00000 0.00104 0.00105 -0.63090 D36 1.50298 -0.00001 0.00000 -0.00002 -0.00002 1.50296 D37 -2.76275 0.00008 0.00000 0.00019 0.00019 -2.76257 D38 0.74499 -0.00106 0.00000 -0.00237 -0.00237 0.74262 D39 -1.35576 -0.00082 0.00000 -0.00185 -0.00184 -1.35760 D40 2.89806 -0.00094 0.00000 -0.00211 -0.00211 2.89595 D41 -2.39791 -0.00064 0.00000 -0.00143 -0.00143 -2.39934 D42 1.78452 -0.00040 0.00000 -0.00090 -0.00090 1.78362 D43 -0.24485 -0.00052 0.00000 -0.00117 -0.00117 -0.24602 Item Value Threshold Converged? Maximum Force 0.022320 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.033801 0.001800 NO RMS Displacement 0.008119 0.001200 NO Predicted change in Energy=-1.863165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685562 -1.281304 -0.078357 2 1 0 1.070550 -1.509779 -1.091047 3 1 0 1.003452 -2.123891 0.564725 4 6 0 -0.854436 -1.227632 -0.127321 5 1 0 -1.269845 -1.970468 0.578977 6 1 0 -1.184873 -1.551601 -1.134368 7 6 0 -0.626073 1.296434 -0.272464 8 1 0 -1.144555 2.161329 -0.676214 9 6 0 0.715901 1.226900 -0.168708 10 1 0 1.380981 2.018332 -0.499136 11 6 0 1.353998 0.008283 0.429329 12 1 0 1.253374 0.062349 1.535274 13 6 0 -1.486554 0.147996 0.165500 14 1 0 -1.687754 0.244231 1.253094 15 1 0 -2.475953 0.201820 -0.330588 16 1 0 2.439967 -0.020662 0.224565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107230 0.000000 3 H 1.106599 1.767262 0.000000 4 C 1.541711 2.171162 2.175765 0.000000 5 H 2.175006 2.911814 2.278512 1.105996 0.000000 6 H 2.164890 2.256227 2.828993 1.108281 1.765848 7 C 2.898757 3.379858 3.880059 2.538528 3.436865 8 H 3.944424 4.307646 4.951462 3.445361 4.320064 9 C 2.510014 2.909622 3.442152 2.914172 3.837367 10 H 3.398273 3.590863 4.293290 3.958740 4.909148 11 C 1.538696 2.167118 2.165036 2.591240 3.289742 12 H 2.175229 3.066362 2.405010 2.978446 3.378385 13 C 2.611599 3.296348 3.394257 1.541970 2.169290 14 H 3.119719 4.022411 3.650266 2.183197 2.352440 15 H 3.501207 4.010680 4.279810 2.171167 2.645910 16 H 2.181494 2.413216 2.569602 3.526144 4.205955 6 7 8 9 10 6 H 0.000000 7 C 3.027612 0.000000 8 H 3.741307 1.086224 0.000000 9 C 3.502215 1.347773 2.142899 0.000000 10 H 4.442021 2.144944 2.535772 1.085301 0.000000 11 C 3.365153 2.464250 3.478592 1.499948 2.214288 12 H 3.959404 2.884996 3.878977 2.132747 2.825062 13 C 2.160856 1.500383 2.208836 2.475184 3.487500 14 H 3.029501 2.135796 2.773547 2.960527 3.954097 15 H 2.321084 2.150259 2.394108 3.356326 4.266622 16 H 4.162924 3.373778 4.292003 2.164135 2.408878 11 12 13 14 15 11 C 0.000000 12 H 1.111829 0.000000 13 C 2.856197 3.064445 0.000000 14 H 3.160145 2.960227 1.110227 0.000000 15 H 3.909406 4.172382 1.108111 1.769493 0.000000 16 H 1.105484 1.769986 3.930585 4.262174 4.952167 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 0.766341 -1.211380 -0.202063 2 1 0 1.080883 -1.371455 -1.251538 3 1 0 1.165399 -2.071044 0.369156 4 6 0 -0.773777 -1.221544 -0.132741 5 1 0 -1.104310 -2.016405 0.561644 6 1 0 -1.167833 -1.507941 -1.128223 7 6 0 -0.655901 1.314115 -0.158501 8 1 0 -1.237259 2.175281 -0.475202 9 6 0 0.691765 1.297162 -0.159306 10 1 0 1.298066 2.132187 -0.495480 11 6 0 1.421041 0.078348 0.322871 12 1 0 1.403782 0.071896 1.434547 13 6 0 -1.434672 0.109023 0.280154 14 1 0 -1.555189 0.141252 1.383349 15 1 0 -2.460654 0.145349 -0.136922 16 1 0 2.488334 0.106532 0.036191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978758 4.5718794 2.5545988 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 146.2344744815 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000380 -0.000065 -0.005519 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.145846951747E-02 A.U. after 11 cycles NFock= 10 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 -0.000625222 0.000143317 0.000920980 2 1 -0.000143388 0.000543933 -0.000052713 3 1 -0.000033343 -0.000196579 -0.000433581 4 6 0.000511077 0.000403769 -0.000665013 5 1 -0.000118228 0.000355133 0.000184273 6 1 0.000335331 -0.000255876 0.000132419 7 6 0.012792042 -0.001621038 -0.000333294 8 1 0.000997080 -0.000706052 0.000218044 9 6 -0.012698908 0.000399414 -0.000581344 10 1 -0.001113219 -0.000201850 0.000902529 11 6 -0.001561021 0.000489047 0.000180606 12 1 0.000243909 0.000197918 -0.000128029 13 6 0.000963225 0.000606120 -0.000443388 14 1 0.000788755 0.000018704 0.000053211 15 1 -0.000122369 -0.000006870 0.000572667 16 1 -0.000215722 -0.000169091 -0.000527367 ------------------------------------------------------------------- Cartesian Forces: Max 0.012792042 RMS 0.002663211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013978486 RMS 0.001580598 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 43 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00821968 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09236 -0.00011 0.00000 -0.00041 -0.00041 2.09195 R2 2.09117 -0.00011 0.00000 -0.00040 -0.00040 2.09077 R3 2.91341 -0.00216 0.00000 -0.00772 -0.00772 2.90569 R4 2.90771 -0.00102 0.00000 -0.00364 -0.00364 2.90408 R5 2.09003 -0.00008 0.00000 -0.00027 -0.00027 2.08976 R6 2.09435 -0.00015 0.00000 -0.00052 -0.00052 2.09383 R7 2.91390 -0.00107 0.00000 -0.00382 -0.00382 2.91008 R8 2.05267 -0.00112 0.00000 -0.00400 -0.00400 2.04866 R9 2.54692 -0.01398 0.00000 -0.05000 -0.05000 2.49693 R10 2.83531 -0.00097 0.00000 -0.00348 -0.00348 2.83184 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83449 -0.00098 0.00000 -0.00350 -0.00349 2.83100 R13 2.10105 -0.00014 0.00000 -0.00050 -0.00050 2.10055 R14 2.08906 -0.00011 0.00000 -0.00039 -0.00039 2.08867 R15 2.09802 -0.00009 0.00000 -0.00032 -0.00032 2.09771 R16 2.09403 -0.00015 0.00000 -0.00053 -0.00053 2.09350 A1 1.84888 -0.00015 0.00000 -0.00053 -0.00053 1.84835 A2 1.90229 0.00012 0.00000 0.00044 0.00044 1.90273 A3 1.90040 0.00029 0.00000 0.00103 0.00103 1.90142 A4 1.90913 0.00054 0.00000 0.00194 0.00194 1.91107 A5 1.89823 0.00050 0.00000 0.00178 0.00178 1.90001 A6 1.99900 -0.00123 0.00000 -0.00439 -0.00439 1.99461 A7 1.90871 0.00062 0.00000 0.00222 0.00222 1.91092 A8 1.89284 0.00018 0.00000 0.00066 0.00066 1.89350 A9 2.02029 -0.00147 0.00000 -0.00526 -0.00526 2.01503 A10 1.84622 -0.00017 0.00000 -0.00060 -0.00061 1.84562 A11 1.90069 0.00032 0.00000 0.00116 0.00116 1.90185 A12 1.88716 0.00061 0.00000 0.00218 0.00218 1.88934 A13 2.14714 -0.00102 0.00000 -0.00364 -0.00364 2.14350 A14 2.03110 0.00004 0.00000 0.00016 0.00015 2.03125 A15 2.10491 0.00098 0.00000 0.00351 0.00351 2.10842 A16 2.15210 -0.00102 0.00000 -0.00363 -0.00364 2.14846 A17 2.09000 0.00100 0.00000 0.00356 0.00357 2.09357 A18 2.04109 0.00002 0.00000 0.00007 0.00007 2.04116 A19 1.94395 0.00024 0.00000 0.00085 0.00085 1.94479 A20 1.90672 0.00032 0.00000 0.00114 0.00114 1.90786 A21 1.92164 -0.00047 0.00000 -0.00168 -0.00168 1.91996 A22 1.89503 -0.00023 0.00000 -0.00083 -0.00083 1.89420 A23 1.94478 0.00002 0.00000 0.00009 0.00009 1.94487 A24 1.84879 0.00013 0.00000 0.00046 0.00046 1.84925 A25 1.97395 0.00029 0.00000 0.00104 0.00104 1.97499 A26 1.91522 0.00014 0.00000 0.00050 0.00050 1.91572 A27 1.90111 -0.00032 0.00000 -0.00116 -0.00116 1.89995 A28 1.90026 -0.00046 0.00000 -0.00164 -0.00164 1.89862 A29 1.92219 0.00024 0.00000 0.00084 0.00085 1.92304 A30 1.84683 0.00011 0.00000 0.00038 0.00038 1.84721 D1 2.12331 0.00053 0.00000 0.00189 0.00189 2.12520 D2 0.11783 0.00030 0.00000 0.00107 0.00107 0.11890 D3 -2.00581 0.00037 0.00000 0.00134 0.00133 -2.00448 D4 0.10927 0.00034 0.00000 0.00121 0.00121 0.11048 D5 -1.89621 0.00011 0.00000 0.00039 0.00039 -1.89582 D6 2.26333 0.00018 0.00000 0.00066 0.00066 2.26399 D7 -2.02649 0.00014 0.00000 0.00051 0.00051 -2.02598 D8 2.25122 -0.00009 0.00000 -0.00031 -0.00031 2.25091 D9 0.12757 -0.00001 0.00000 -0.00004 -0.00005 0.12753 D10 1.37999 -0.00019 0.00000 -0.00067 -0.00067 1.37932 D11 -2.80986 -0.00012 0.00000 -0.00043 -0.00043 -2.81029 D12 -0.78646 -0.00005 0.00000 -0.00017 -0.00017 -0.78663 D13 -2.89609 0.00006 0.00000 0.00021 0.00021 -2.89588 D14 -0.80276 0.00013 0.00000 0.00045 0.00045 -0.80231 D15 1.22065 0.00020 0.00000 0.00071 0.00071 1.22135 D16 -0.75442 0.00029 0.00000 0.00103 0.00103 -0.75340 D17 1.33891 0.00035 0.00000 0.00126 0.00126 1.34017 D18 -2.92088 0.00043 0.00000 0.00152 0.00152 -2.91935 D19 0.54736 -0.00026 0.00000 -0.00092 -0.00093 0.54644 D20 -1.57813 0.00003 0.00000 0.00011 0.00011 -1.57802 D21 2.69078 0.00001 0.00000 0.00003 0.00002 2.69080 D22 2.70562 -0.00025 0.00000 -0.00090 -0.00090 2.70472 D23 0.58013 0.00004 0.00000 0.00014 0.00013 0.58026 D24 -1.43415 0.00001 0.00000 0.00005 0.00005 -1.43410 D25 -1.57931 0.00004 0.00000 0.00014 0.00014 -1.57918 D26 2.57838 0.00033 0.00000 0.00117 0.00117 2.57955 D27 0.56410 0.00030 0.00000 0.00109 0.00109 0.56519 D28 -0.02369 0.00002 0.00000 0.00007 0.00007 -0.02362 D29 3.11751 -0.00038 0.00000 -0.00136 -0.00136 3.11615 D30 3.10852 0.00077 0.00000 0.00275 0.00275 3.11127 D31 -0.03346 0.00037 0.00000 0.00132 0.00132 -0.03215 D32 2.50191 -0.00024 0.00000 -0.00085 -0.00085 2.50106 D33 -1.64741 -0.00019 0.00000 -0.00069 -0.00069 -1.64810 D34 0.37025 -0.00020 0.00000 -0.00070 -0.00070 0.36955 D35 -0.63090 -0.00093 0.00000 -0.00334 -0.00334 -0.63425 D36 1.50296 -0.00089 0.00000 -0.00318 -0.00318 1.49978 D37 -2.76257 -0.00089 0.00000 -0.00319 -0.00319 -2.76576 D38 0.74262 0.00045 0.00000 0.00160 0.00160 0.74422 D39 -1.35760 0.00006 0.00000 0.00021 0.00021 -1.35740 D40 2.89595 0.00003 0.00000 0.00010 0.00010 2.89605 D41 -2.39934 0.00007 0.00000 0.00025 0.00025 -2.39909 D42 1.78362 -0.00032 0.00000 -0.00114 -0.00114 1.78248 D43 -0.24602 -0.00035 0.00000 -0.00124 -0.00125 -0.24726 Item Value Threshold Converged? Maximum Force 0.013978 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.033662 0.001800 NO RMS Displacement 0.008222 0.001200 NO Predicted change in Energy=-2.571834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683309 -1.281706 -0.078770 2 1 0 1.068708 -1.508978 -1.091339 3 1 0 1.003531 -2.123726 0.563533 4 6 0 -0.852629 -1.228685 -0.127472 5 1 0 -1.269948 -1.970245 0.578814 6 1 0 -1.183665 -1.552662 -1.134016 7 6 0 -0.613079 1.292047 -0.271447 8 1 0 -1.127049 2.157374 -0.674346 9 6 0 0.702488 1.224227 -0.168682 10 1 0 1.363168 2.016946 -0.497991 11 6 0 1.344466 0.009504 0.428489 12 1 0 1.243821 0.064201 1.534135 13 6 0 -1.476935 0.148197 0.165581 14 1 0 -1.676348 0.246086 1.253184 15 1 0 -2.466302 0.205488 -0.329557 16 1 0 2.430207 -0.015730 0.223144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107014 0.000000 3 H 1.106387 1.766568 0.000000 4 C 1.537624 2.167750 2.173457 0.000000 5 H 2.172951 2.910583 2.278705 1.105851 0.000000 6 H 2.161609 2.253201 2.826944 1.108006 1.765109 7 C 2.888243 3.368437 3.870158 2.536178 3.434671 8 H 3.931841 4.293876 4.939588 3.440897 4.316025 9 C 2.507619 2.907890 3.440285 2.904628 3.828042 10 H 3.393974 3.587605 4.289678 3.947298 4.898010 11 C 1.536770 2.166035 2.164519 2.582524 3.282859 12 H 2.174190 3.065725 2.405584 2.971127 3.372038 13 C 2.602111 3.287305 3.387139 1.539949 2.168271 14 H 3.110664 4.014022 3.643266 2.181668 2.352033 15 H 3.492089 4.002000 4.273475 2.168324 2.643901 16 H 2.178416 2.410670 2.568057 3.517272 4.199735 6 7 8 9 10 6 H 0.000000 7 C 3.026873 0.000000 8 H 3.738832 1.084106 0.000000 9 C 3.492930 1.321316 2.115104 0.000000 10 H 4.430913 2.117158 2.500401 1.083211 0.000000 11 C 3.357563 2.442706 3.455139 1.498100 2.211004 12 H 3.952969 2.866323 3.857433 2.130326 2.820814 13 C 2.160528 1.498543 2.205604 2.453458 3.463919 14 H 3.029349 2.132856 2.769499 2.938932 3.929532 15 H 2.320216 2.149052 2.392141 3.332408 4.239646 16 H 4.155010 3.349102 4.264028 2.162414 2.406321 11 12 13 14 15 11 C 0.000000 12 H 1.111564 0.000000 13 C 2.837016 3.046720 0.000000 14 H 3.140289 2.939286 1.110058 0.000000 15 H 3.890373 4.154314 1.107832 1.769392 0.000000 16 H 1.105276 1.769915 3.911002 4.241854 4.932567 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 0.744284 -1.223508 -0.201521 2 1 0 1.056374 -1.388232 -1.250781 3 1 0 1.131657 -2.088474 0.369328 4 6 0 -0.791700 -1.209107 -0.131998 5 1 0 -1.136931 -1.996759 0.563219 6 1 0 -1.191111 -1.489819 -1.126658 7 6 0 -0.621255 1.321188 -0.159465 8 1 0 -1.184025 2.191983 -0.476155 9 6 0 0.699519 1.283358 -0.159411 10 1 0 1.314938 2.109270 -0.494783 11 6 0 1.412664 0.057217 0.322572 12 1 0 1.395452 0.052492 1.433993 13 6 0 -1.422995 0.133786 0.279762 14 1 0 -1.541021 0.170467 1.382918 15 1 0 -2.448304 0.189921 -0.136031 16 1 0 2.479864 0.071547 0.035319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319743 4.6060864 2.5755007 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 146.5614605835 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000370 -0.000028 0.008137 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.125644851343E-02 A.U. after 11 cycles NFock= 10 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 0.000911328 -0.000937352 0.000698349 2 1 0.000130894 0.000435261 -0.000283015 3 1 0.000138577 -0.000354556 -0.000292798 4 6 -0.001019842 -0.000525327 -0.000847114 5 1 -0.000264375 0.000194662 0.000300500 6 1 0.000044314 -0.000319362 -0.000104689 7 6 -0.020301371 0.001126370 -0.003276587 8 1 -0.001546552 0.000959543 -0.000719148 9 6 0.020531213 -0.000303233 0.001575418 10 1 0.001691321 0.001159609 0.000386863 11 6 0.001695723 -0.000979074 0.001590142 12 1 0.000351707 0.000089491 0.000164927 13 6 -0.002608939 -0.000458152 0.000361521 14 1 0.000566854 -0.000068053 0.000302458 15 1 -0.000470579 0.000094697 0.000546819 16 1 0.000149730 -0.000114524 -0.000403647 ------------------------------------------------------------------- Cartesian Forces: Max 0.020531213 RMS 0.004272769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022326772 RMS 0.002513869 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 44 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00812379 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09195 0.00022 0.00000 0.00048 0.00048 2.09244 R2 2.09077 0.00014 0.00000 0.00031 0.00031 2.09108 R3 2.90569 0.00346 0.00000 0.00774 0.00774 2.91343 R4 2.90408 0.00166 0.00000 0.00372 0.00372 2.90780 R5 2.08976 0.00016 0.00000 0.00036 0.00036 2.09012 R6 2.09383 0.00018 0.00000 0.00039 0.00039 2.09422 R7 2.91008 0.00169 0.00000 0.00377 0.00377 2.91385 R8 2.04866 0.00177 0.00000 0.00396 0.00396 2.05262 R9 2.49693 0.02233 0.00000 0.05000 0.05000 2.54693 R10 2.83184 0.00156 0.00000 0.00348 0.00349 2.83532 R11 2.04697 0.00176 0.00000 0.00395 0.00395 2.05092 R12 2.83100 0.00161 0.00000 0.00360 0.00360 2.83460 R13 2.10055 0.00014 0.00000 0.00031 0.00031 2.10086 R14 2.08867 0.00022 0.00000 0.00050 0.00050 2.08917 R15 2.09771 0.00019 0.00000 0.00042 0.00042 2.09813 R16 2.09350 0.00018 0.00000 0.00040 0.00040 2.09390 A1 1.84835 0.00029 0.00000 0.00065 0.00065 1.84900 A2 1.90273 -0.00026 0.00000 -0.00059 -0.00059 1.90214 A3 1.90142 -0.00068 0.00000 -0.00153 -0.00153 1.89990 A4 1.91107 -0.00084 0.00000 -0.00188 -0.00188 1.90919 A5 1.90001 -0.00062 0.00000 -0.00138 -0.00138 1.89863 A6 1.99461 0.00200 0.00000 0.00447 0.00447 1.99907 A7 1.91092 -0.00102 0.00000 -0.00229 -0.00228 1.90864 A8 1.89350 -0.00021 0.00000 -0.00047 -0.00047 1.89303 A9 2.01503 0.00220 0.00000 0.00492 0.00491 2.01994 A10 1.84562 0.00033 0.00000 0.00073 0.00073 1.84635 A11 1.90185 -0.00073 0.00000 -0.00164 -0.00163 1.90022 A12 1.88934 -0.00069 0.00000 -0.00155 -0.00155 1.88779 A13 2.14350 0.00170 0.00000 0.00380 0.00380 2.14730 A14 2.03125 0.00002 0.00000 0.00005 0.00005 2.03130 A15 2.10842 -0.00172 0.00000 -0.00385 -0.00385 2.10457 A16 2.14846 0.00163 0.00000 0.00364 0.00364 2.15210 A17 2.09357 -0.00156 0.00000 -0.00349 -0.00348 2.09009 A18 2.04116 -0.00007 0.00000 -0.00015 -0.00015 2.04100 A19 1.94479 -0.00047 0.00000 -0.00105 -0.00104 1.94375 A20 1.90786 -0.00027 0.00000 -0.00061 -0.00061 1.90725 A21 1.91996 0.00053 0.00000 0.00118 0.00118 1.92115 A22 1.89420 0.00058 0.00000 0.00130 0.00130 1.89550 A23 1.94487 -0.00028 0.00000 -0.00063 -0.00063 1.94424 A24 1.84925 -0.00007 0.00000 -0.00015 -0.00015 1.84910 A25 1.97499 -0.00054 0.00000 -0.00122 -0.00122 1.97377 A26 1.91572 -0.00035 0.00000 -0.00079 -0.00079 1.91493 A27 1.89995 0.00066 0.00000 0.00148 0.00148 1.90143 A28 1.89862 0.00048 0.00000 0.00108 0.00108 1.89970 A29 1.92304 -0.00012 0.00000 -0.00028 -0.00028 1.92276 A30 1.84721 -0.00010 0.00000 -0.00022 -0.00022 1.84699 D1 2.12520 0.00005 0.00000 0.00012 0.00012 2.12532 D2 0.11890 0.00032 0.00000 0.00073 0.00073 0.11962 D3 -2.00448 -0.00012 0.00000 -0.00027 -0.00027 -2.00475 D4 0.11048 0.00031 0.00000 0.00070 0.00070 0.11119 D5 -1.89582 0.00059 0.00000 0.00131 0.00131 -1.89451 D6 2.26399 0.00014 0.00000 0.00032 0.00032 2.26430 D7 -2.02598 0.00035 0.00000 0.00078 0.00078 -2.02519 D8 2.25091 0.00062 0.00000 0.00139 0.00139 2.25230 D9 0.12753 0.00018 0.00000 0.00040 0.00040 0.12792 D10 1.37932 -0.00015 0.00000 -0.00034 -0.00034 1.37898 D11 -2.81029 0.00010 0.00000 0.00021 0.00021 -2.81008 D12 -0.78663 0.00016 0.00000 0.00035 0.00035 -0.78628 D13 -2.89588 -0.00051 0.00000 -0.00113 -0.00113 -2.89701 D14 -0.80231 -0.00026 0.00000 -0.00058 -0.00058 -0.80289 D15 1.22135 -0.00020 0.00000 -0.00044 -0.00044 1.22092 D16 -0.75340 -0.00068 0.00000 -0.00151 -0.00151 -0.75491 D17 1.34017 -0.00043 0.00000 -0.00096 -0.00096 1.33921 D18 -2.91935 -0.00036 0.00000 -0.00082 -0.00082 -2.92017 D19 0.54644 0.00082 0.00000 0.00183 0.00183 0.54827 D20 -1.57802 0.00083 0.00000 0.00185 0.00185 -1.57617 D21 2.69080 0.00077 0.00000 0.00173 0.00173 2.69253 D22 2.70472 0.00048 0.00000 0.00108 0.00108 2.70580 D23 0.58026 0.00049 0.00000 0.00110 0.00110 0.58136 D24 -1.43410 0.00043 0.00000 0.00097 0.00097 -1.43313 D25 -1.57918 0.00012 0.00000 0.00027 0.00028 -1.57890 D26 2.57955 0.00013 0.00000 0.00030 0.00030 2.57985 D27 0.56519 0.00008 0.00000 0.00017 0.00017 0.56536 D28 -0.02362 0.00003 0.00000 0.00006 0.00006 -0.02356 D29 3.11615 0.00050 0.00000 0.00111 0.00111 3.11726 D30 3.11127 -0.00014 0.00000 -0.00030 -0.00030 3.11097 D31 -0.03215 0.00033 0.00000 0.00074 0.00074 -0.03140 D32 2.50106 0.00035 0.00000 0.00078 0.00078 2.50184 D33 -1.64810 -0.00012 0.00000 -0.00027 -0.00027 -1.64837 D34 0.36955 -0.00003 0.00000 -0.00008 -0.00008 0.36947 D35 -0.63425 0.00049 0.00000 0.00111 0.00111 -0.63314 D36 1.49978 0.00002 0.00000 0.00006 0.00006 1.49984 D37 -2.76576 0.00011 0.00000 0.00025 0.00025 -2.76551 D38 0.74422 -0.00107 0.00000 -0.00239 -0.00239 0.74183 D39 -1.35740 -0.00082 0.00000 -0.00183 -0.00183 -1.35922 D40 2.89605 -0.00093 0.00000 -0.00207 -0.00207 2.89398 D41 -2.39909 -0.00063 0.00000 -0.00140 -0.00140 -2.40049 D42 1.78248 -0.00038 0.00000 -0.00084 -0.00084 1.78164 D43 -0.24726 -0.00048 0.00000 -0.00109 -0.00109 -0.24835 Item Value Threshold Converged? Maximum Force 0.022327 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.033794 0.001800 NO RMS Displacement 0.008122 0.001200 NO Predicted change in Energy=-1.902838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685391 -1.281241 -0.078347 2 1 0 1.070506 -1.508585 -1.091286 3 1 0 1.003322 -2.124355 0.563945 4 6 0 -0.854614 -1.227768 -0.127609 5 1 0 -1.270012 -1.970034 0.579367 6 1 0 -1.185026 -1.552452 -1.134358 7 6 0 -0.626054 1.296048 -0.273892 8 1 0 -1.144438 2.160925 -0.677741 9 6 0 0.715812 1.226883 -0.168473 10 1 0 1.381052 2.018778 -0.497462 11 6 0 1.353662 0.008249 0.429937 12 1 0 1.253412 0.062260 1.535815 13 6 0 -1.486463 0.147966 0.165164 14 1 0 -1.685793 0.244738 1.253110 15 1 0 -2.476571 0.201648 -0.329377 16 1 0 2.439556 -0.020723 0.224467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107269 0.000000 3 H 1.106553 1.767336 0.000000 4 C 1.541720 2.171087 2.175785 0.000000 5 H 2.175000 2.912395 2.278618 1.106042 0.000000 6 H 2.164988 2.256370 2.828458 1.108214 1.765914 7 C 2.898370 3.378227 3.880206 2.538363 3.436572 8 H 3.944117 4.306077 4.951595 3.445270 4.319828 9 C 2.509927 2.908638 3.442368 2.914313 3.837061 10 H 3.398489 3.590454 4.293579 3.959173 4.909004 11 C 1.538741 2.166814 2.165340 2.591346 3.289316 12 H 2.175583 3.066378 2.405902 2.979081 3.378266 13 C 2.611298 3.295591 3.394333 1.541945 2.168949 14 H 3.118317 4.020885 3.649506 2.183007 2.352024 15 H 3.501425 4.010880 4.279950 2.171333 2.645335 16 H 2.181215 2.412310 2.569686 3.525971 4.205552 6 7 8 9 10 6 H 0.000000 7 C 3.027673 0.000000 8 H 3.741567 1.086199 0.000000 9 C 3.502973 1.347776 2.142969 0.000000 10 H 4.443431 2.144947 2.535903 1.085300 0.000000 11 C 3.365671 2.464362 3.478717 1.500006 2.214283 12 H 3.960190 2.886117 3.879937 2.133063 2.824619 13 C 2.161260 1.500388 2.208953 2.474952 3.487355 14 H 3.029962 2.135424 2.773631 2.958583 3.951867 15 H 2.322273 2.150629 2.394724 3.356829 4.267490 16 H 4.162955 3.373458 4.291688 2.163844 2.408564 11 12 13 14 15 11 C 0.000000 12 H 1.111726 0.000000 13 C 2.855860 3.064791 0.000000 14 H 3.157820 2.958403 1.110281 0.000000 15 H 3.909558 4.172667 1.108047 1.769591 0.000000 16 H 1.105542 1.770158 3.930089 4.259939 4.952222 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 0.762222 -1.213737 -0.202332 2 1 0 1.075917 -1.373569 -1.252139 3 1 0 1.158689 -2.075246 0.367822 4 6 0 -0.777917 -1.219074 -0.132743 5 1 0 -1.110738 -2.012398 0.562380 6 1 0 -1.173202 -1.504800 -1.127855 7 6 0 -0.651673 1.316007 -0.159424 8 1 0 -1.230248 2.179090 -0.475918 9 6 0 0.695939 1.294941 -0.159050 10 1 0 1.305085 2.128420 -0.493910 11 6 0 1.421202 0.073657 0.323105 12 1 0 1.404706 0.067097 1.434690 13 6 0 -1.434059 0.113711 0.280485 14 1 0 -1.552188 0.146799 1.383968 15 1 0 -2.460655 0.153178 -0.134617 16 1 0 2.488347 0.098401 0.035332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979312 4.5721326 2.5549276 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 146.2365122726 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000381 -0.000063 -0.006508 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.147431536237E-02 A.U. after 11 cycles NFock= 10 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 -0.000634055 0.000167750 0.000865486 2 1 -0.000147307 0.000513903 -0.000046195 3 1 -0.000024482 -0.000182294 -0.000418049 4 6 0.000514836 0.000386196 -0.000555666 5 1 -0.000111688 0.000329212 0.000156009 6 1 0.000324190 -0.000228376 0.000123323 7 6 0.012782652 -0.001569098 -0.000180456 8 1 0.000998229 -0.000723158 0.000175544 9 6 -0.012702377 0.000406912 -0.000569283 10 1 -0.001112304 -0.000220990 0.000859338 11 6 -0.001528322 0.000483021 0.000071608 12 1 0.000221727 0.000194455 -0.000125603 13 6 0.000985774 0.000599332 -0.000478207 14 1 0.000752904 0.000012399 0.000045626 15 1 -0.000111407 -0.000001028 0.000551763 16 1 -0.000208370 -0.000168237 -0.000475238 ------------------------------------------------------------------- Cartesian Forces: Max 0.012782652 RMS 0.002659269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013971046 RMS 0.001578628 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 8 9 10 11 12 13 14 15 45 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00821383 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09244 -0.00011 0.00000 -0.00041 -0.00041 2.09203 R2 2.09108 -0.00011 0.00000 -0.00040 -0.00040 2.09069 R3 2.91343 -0.00216 0.00000 -0.00773 -0.00773 2.90570 R4 2.90780 -0.00102 0.00000 -0.00365 -0.00365 2.90415 R5 2.09012 -0.00008 0.00000 -0.00028 -0.00028 2.08983 R6 2.09422 -0.00014 0.00000 -0.00051 -0.00051 2.09371 R7 2.91385 -0.00107 0.00000 -0.00381 -0.00381 2.91004 R8 2.05262 -0.00112 0.00000 -0.00400 -0.00400 2.04862 R9 2.54693 -0.01397 0.00000 -0.05000 -0.05000 2.49693 R10 2.83532 -0.00097 0.00000 -0.00348 -0.00348 2.83184 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83460 -0.00098 0.00000 -0.00350 -0.00350 2.83110 R13 2.10086 -0.00014 0.00000 -0.00048 -0.00048 2.10037 R14 2.08917 -0.00011 0.00000 -0.00040 -0.00040 2.08877 R15 2.09813 -0.00009 0.00000 -0.00032 -0.00032 2.09781 R16 2.09390 -0.00015 0.00000 -0.00053 -0.00053 2.09338 A1 1.84900 -0.00015 0.00000 -0.00054 -0.00054 1.84846 A2 1.90214 0.00012 0.00000 0.00044 0.00044 1.90258 A3 1.89990 0.00029 0.00000 0.00105 0.00105 1.90094 A4 1.90919 0.00054 0.00000 0.00195 0.00195 1.91114 A5 1.89863 0.00049 0.00000 0.00176 0.00176 1.90039 A6 1.99907 -0.00123 0.00000 -0.00439 -0.00439 1.99468 A7 1.90864 0.00062 0.00000 0.00224 0.00224 1.91088 A8 1.89303 0.00018 0.00000 0.00064 0.00064 1.89366 A9 2.01994 -0.00147 0.00000 -0.00525 -0.00525 2.01470 A10 1.84635 -0.00017 0.00000 -0.00061 -0.00061 1.84573 A11 1.90022 0.00034 0.00000 0.00120 0.00120 1.90142 A12 1.88779 0.00060 0.00000 0.00213 0.00213 1.88992 A13 2.14730 -0.00102 0.00000 -0.00365 -0.00365 2.14365 A14 2.03130 0.00004 0.00000 0.00015 0.00015 2.03144 A15 2.10457 0.00098 0.00000 0.00352 0.00352 2.10809 A16 2.15210 -0.00102 0.00000 -0.00364 -0.00364 2.14845 A17 2.09009 0.00100 0.00000 0.00357 0.00357 2.09366 A18 2.04100 0.00002 0.00000 0.00007 0.00007 2.04107 A19 1.94375 0.00024 0.00000 0.00086 0.00086 1.94461 A20 1.90725 0.00031 0.00000 0.00111 0.00111 1.90835 A21 1.92115 -0.00046 0.00000 -0.00165 -0.00165 1.91950 A22 1.89550 -0.00024 0.00000 -0.00087 -0.00087 1.89463 A23 1.94424 0.00004 0.00000 0.00013 0.00013 1.94437 A24 1.84910 0.00012 0.00000 0.00043 0.00043 1.84953 A25 1.97377 0.00029 0.00000 0.00105 0.00106 1.97483 A26 1.91493 0.00014 0.00000 0.00051 0.00051 1.91544 A27 1.90143 -0.00033 0.00000 -0.00117 -0.00117 1.90026 A28 1.89970 -0.00045 0.00000 -0.00163 -0.00163 1.89807 A29 1.92276 0.00023 0.00000 0.00083 0.00083 1.92359 A30 1.84699 0.00010 0.00000 0.00037 0.00037 1.84736 D1 2.12532 0.00050 0.00000 0.00179 0.00179 2.12711 D2 0.11962 0.00027 0.00000 0.00098 0.00098 0.12061 D3 -2.00475 0.00037 0.00000 0.00133 0.00132 -2.00343 D4 0.11119 0.00031 0.00000 0.00112 0.00112 0.11231 D5 -1.89451 0.00009 0.00000 0.00032 0.00031 -1.89419 D6 2.26430 0.00018 0.00000 0.00066 0.00065 2.26496 D7 -2.02519 0.00012 0.00000 0.00044 0.00044 -2.02475 D8 2.25230 -0.00010 0.00000 -0.00037 -0.00037 2.25193 D9 0.12792 -0.00001 0.00000 -0.00002 -0.00003 0.12790 D10 1.37898 -0.00017 0.00000 -0.00062 -0.00063 1.37835 D11 -2.81008 -0.00012 0.00000 -0.00044 -0.00044 -2.81052 D12 -0.78628 -0.00006 0.00000 -0.00022 -0.00022 -0.78650 D13 -2.89701 0.00007 0.00000 0.00024 0.00024 -2.89677 D14 -0.80289 0.00012 0.00000 0.00043 0.00043 -0.80246 D15 1.22092 0.00018 0.00000 0.00065 0.00065 1.22156 D16 -0.75491 0.00029 0.00000 0.00105 0.00105 -0.75386 D17 1.33921 0.00035 0.00000 0.00124 0.00124 1.34045 D18 -2.92017 0.00041 0.00000 0.00146 0.00146 -2.91871 D19 0.54827 -0.00028 0.00000 -0.00100 -0.00101 0.54726 D20 -1.57617 0.00000 0.00000 0.00000 0.00000 -1.57617 D21 2.69253 -0.00002 0.00000 -0.00007 -0.00007 2.69246 D22 2.70580 -0.00025 0.00000 -0.00090 -0.00090 2.70490 D23 0.58136 0.00003 0.00000 0.00010 0.00010 0.58146 D24 -1.43313 0.00001 0.00000 0.00004 0.00003 -1.43310 D25 -1.57890 0.00003 0.00000 0.00012 0.00012 -1.57878 D26 2.57985 0.00031 0.00000 0.00112 0.00112 2.58098 D27 0.56536 0.00029 0.00000 0.00106 0.00106 0.56641 D28 -0.02356 0.00003 0.00000 0.00012 0.00012 -0.02343 D29 3.11726 -0.00035 0.00000 -0.00124 -0.00124 3.11601 D30 3.11097 0.00074 0.00000 0.00266 0.00266 3.11363 D31 -0.03140 0.00036 0.00000 0.00129 0.00129 -0.03011 D32 2.50184 -0.00025 0.00000 -0.00091 -0.00091 2.50094 D33 -1.64837 -0.00020 0.00000 -0.00072 -0.00072 -1.64909 D34 0.36947 -0.00021 0.00000 -0.00074 -0.00074 0.36873 D35 -0.63314 -0.00091 0.00000 -0.00326 -0.00327 -0.63641 D36 1.49984 -0.00086 0.00000 -0.00308 -0.00308 1.49676 D37 -2.76551 -0.00087 0.00000 -0.00310 -0.00311 -2.76862 D38 0.74183 0.00044 0.00000 0.00157 0.00158 0.74341 D39 -1.35922 0.00007 0.00000 0.00023 0.00023 -1.35899 D40 2.89398 0.00004 0.00000 0.00016 0.00016 2.89414 D41 -2.40049 0.00008 0.00000 0.00029 0.00029 -2.40020 D42 1.78164 -0.00029 0.00000 -0.00105 -0.00105 1.78059 D43 -0.24835 -0.00031 0.00000 -0.00113 -0.00113 -0.24947 Item Value Threshold Converged? Maximum Force 0.013971 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.033679 0.001800 NO RMS Displacement 0.008216 0.001200 NO Predicted change in Energy=-2.716894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683142 -1.281642 -0.078765 2 1 0 1.068638 -1.507821 -1.091583 3 1 0 1.003429 -2.124171 0.562763 4 6 0 -0.852800 -1.228816 -0.127722 5 1 0 -1.270110 -1.969840 0.579196 6 1 0 -1.183812 -1.553464 -1.133990 7 6 0 -0.613062 1.291680 -0.272802 8 1 0 -1.126930 2.156965 -0.675861 9 6 0 0.702401 1.224217 -0.168439 10 1 0 1.363230 2.017383 -0.496368 11 6 0 1.344151 0.009467 0.429061 12 1 0 1.243864 0.064106 1.534647 13 6 0 -1.476850 0.148171 0.165261 14 1 0 -1.674472 0.246575 1.253200 15 1 0 -2.466896 0.205327 -0.328392 16 1 0 2.429820 -0.015799 0.223055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107053 0.000000 3 H 1.106343 1.766635 0.000000 4 C 1.537630 2.167671 2.173480 0.000000 5 H 2.172953 2.911135 2.278831 1.105892 0.000000 6 H 2.161691 2.253312 2.826429 1.107945 1.765170 7 C 2.887868 3.366857 3.870303 2.536026 3.434404 8 H 3.931527 4.292319 4.939710 3.440802 4.315807 9 C 2.507537 2.906950 3.440490 2.904769 3.827762 10 H 3.394183 3.587218 4.289951 3.947720 4.897884 11 C 1.536809 2.165740 2.164804 2.582623 3.282462 12 H 2.174521 3.065737 2.406433 2.971719 3.371927 13 C 2.601822 3.286560 3.387230 1.539926 2.167961 14 H 3.109328 4.012551 3.642567 2.181483 2.351656 15 H 3.492296 4.002167 4.273625 2.168489 2.643362 16 H 2.178150 2.409818 2.568116 3.517108 4.199357 6 7 8 9 10 6 H 0.000000 7 C 3.026921 0.000000 8 H 3.739038 1.084083 0.000000 9 C 3.493652 1.321319 2.115170 0.000000 10 H 4.432260 2.117157 2.500519 1.083210 0.000000 11 C 3.358047 2.442818 3.455262 1.498155 2.210997 12 H 3.953703 2.867400 3.858376 2.130621 2.820384 13 C 2.160900 1.498546 2.205716 2.453235 3.463777 14 H 3.029779 2.132491 2.769597 2.937068 3.927388 15 H 2.321345 2.149408 2.392725 3.332891 4.240474 16 H 4.155036 3.348807 4.263734 2.162149 2.406037 11 12 13 14 15 11 C 0.000000 12 H 1.111469 0.000000 13 C 2.836701 3.047059 0.000000 14 H 3.138074 2.937549 1.110112 0.000000 15 H 3.890523 4.154587 1.107769 1.769482 0.000000 16 H 1.105330 1.770071 3.910536 4.239723 4.932628 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 0.737717 -1.227249 -0.201786 2 1 0 1.048629 -1.392374 -1.251373 3 1 0 1.120778 -2.094761 0.368025 4 6 0 -0.798167 -1.205008 -0.131981 5 1 0 -1.147218 -1.990422 0.563925 6 1 0 -1.199334 -1.484196 -1.126296 7 6 0 -0.614398 1.324192 -0.160347 8 1 0 -1.172629 2.197921 -0.476907 9 6 0 0.706172 1.279727 -0.159147 10 1 0 1.326027 2.102828 -0.493255 11 6 0 1.412865 0.049771 0.322787 12 1 0 1.396375 0.044959 1.434124 13 6 0 -1.422039 0.141234 0.280071 14 1 0 -1.537680 0.178938 1.383499 15 1 0 -2.447748 0.202551 -0.133829 16 1 0 2.479903 0.058554 0.034505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6323590 4.6060072 2.5758153 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 146.5634409481 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000370 -0.000025 0.009122 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.127076008806E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 0.000904205 -0.000915916 0.000645011 2 1 0.000127695 0.000406704 -0.000277188 3 1 0.000146345 -0.000341260 -0.000277684 4 6 -0.001018167 -0.000540435 -0.000750138 5 1 -0.000257943 0.000170796 0.000275183 6 1 0.000033284 -0.000294409 -0.000112447 7 6 -0.020306209 0.001166684 -0.003174322 8 1 -0.001544916 0.000943225 -0.000759112 9 6 0.020527612 -0.000289211 0.001619543 10 1 0.001692774 0.001142700 0.000349692 11 6 0.001724250 -0.000980977 0.001495295 12 1 0.000330648 0.000085952 0.000166814 13 6 -0.002588208 -0.000467166 0.000333002 14 1 0.000531972 -0.000073974 0.000295616 15 1 -0.000460137 0.000099936 0.000526404 16 1 0.000156798 -0.000112648 -0.000355669 ------------------------------------------------------------------- Cartesian Forces: Max 0.020527612 RMS 0.004269823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022333030 RMS 0.002513987 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 8 9 10 11 12 13 14 15 46 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00812616 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09203 0.00021 0.00000 0.00048 0.00048 2.09251 R2 2.09069 0.00014 0.00000 0.00032 0.00032 2.09100 R3 2.90570 0.00346 0.00000 0.00774 0.00774 2.91344 R4 2.90415 0.00167 0.00000 0.00373 0.00373 2.90788 R5 2.08983 0.00016 0.00000 0.00036 0.00036 2.09019 R6 2.09371 0.00018 0.00000 0.00040 0.00040 2.09411 R7 2.91004 0.00168 0.00000 0.00377 0.00377 2.91381 R8 2.04862 0.00177 0.00000 0.00396 0.00396 2.05258 R9 2.49693 0.02233 0.00000 0.05000 0.05000 2.54693 R10 2.83184 0.00156 0.00000 0.00349 0.00349 2.83533 R11 2.04697 0.00176 0.00000 0.00395 0.00395 2.05092 R12 2.83110 0.00161 0.00000 0.00359 0.00359 2.83470 R13 2.10037 0.00014 0.00000 0.00031 0.00031 2.10069 R14 2.08877 0.00022 0.00000 0.00050 0.00050 2.08927 R15 2.09781 0.00019 0.00000 0.00042 0.00042 2.09823 R16 2.09338 0.00018 0.00000 0.00041 0.00041 2.09379 A1 1.84846 0.00029 0.00000 0.00064 0.00064 1.84910 A2 1.90258 -0.00026 0.00000 -0.00059 -0.00059 1.90198 A3 1.90094 -0.00067 0.00000 -0.00151 -0.00151 1.89943 A4 1.91114 -0.00084 0.00000 -0.00188 -0.00188 1.90926 A5 1.90039 -0.00062 0.00000 -0.00140 -0.00140 1.89900 A6 1.99468 0.00200 0.00000 0.00447 0.00447 1.99915 A7 1.91088 -0.00102 0.00000 -0.00227 -0.00227 1.90861 A8 1.89366 -0.00022 0.00000 -0.00049 -0.00049 1.89318 A9 2.01470 0.00220 0.00000 0.00492 0.00492 2.01961 A10 1.84573 0.00033 0.00000 0.00073 0.00072 1.84646 A11 1.90142 -0.00072 0.00000 -0.00161 -0.00160 1.89982 A12 1.88992 -0.00071 0.00000 -0.00158 -0.00158 1.88834 A13 2.14365 0.00169 0.00000 0.00379 0.00379 2.14744 A14 2.03144 0.00002 0.00000 0.00004 0.00004 2.03148 A15 2.10809 -0.00171 0.00000 -0.00383 -0.00383 2.10426 A16 2.14845 0.00163 0.00000 0.00364 0.00364 2.15210 A17 2.09366 -0.00156 0.00000 -0.00349 -0.00349 2.09017 A18 2.04107 -0.00007 0.00000 -0.00015 -0.00015 2.04092 A19 1.94461 -0.00046 0.00000 -0.00103 -0.00103 1.94357 A20 1.90835 -0.00028 0.00000 -0.00063 -0.00063 1.90772 A21 1.91950 0.00054 0.00000 0.00120 0.00120 1.92070 A22 1.89463 0.00057 0.00000 0.00128 0.00127 1.89590 A23 1.94437 -0.00027 0.00000 -0.00061 -0.00061 1.94376 A24 1.84953 -0.00007 0.00000 -0.00016 -0.00016 1.84936 A25 1.97483 -0.00054 0.00000 -0.00122 -0.00122 1.97361 A26 1.91544 -0.00035 0.00000 -0.00079 -0.00079 1.91465 A27 1.90026 0.00066 0.00000 0.00148 0.00148 1.90174 A28 1.89807 0.00049 0.00000 0.00109 0.00109 1.89916 A29 1.92359 -0.00013 0.00000 -0.00029 -0.00029 1.92330 A30 1.84736 -0.00010 0.00000 -0.00023 -0.00023 1.84713 D1 2.12711 0.00003 0.00000 0.00006 0.00006 2.12717 D2 0.12061 0.00030 0.00000 0.00067 0.00067 0.12128 D3 -2.00343 -0.00012 0.00000 -0.00028 -0.00028 -2.00370 D4 0.11231 0.00029 0.00000 0.00065 0.00065 0.11296 D5 -1.89419 0.00057 0.00000 0.00127 0.00127 -1.89293 D6 2.26496 0.00014 0.00000 0.00032 0.00032 2.26528 D7 -2.02475 0.00033 0.00000 0.00074 0.00075 -2.02401 D8 2.25193 0.00061 0.00000 0.00136 0.00136 2.25329 D9 0.12790 0.00018 0.00000 0.00041 0.00041 0.12831 D10 1.37835 -0.00014 0.00000 -0.00032 -0.00032 1.37804 D11 -2.81052 0.00009 0.00000 0.00021 0.00021 -2.81031 D12 -0.78650 0.00015 0.00000 0.00033 0.00033 -0.78617 D13 -2.89677 -0.00050 0.00000 -0.00112 -0.00111 -2.89789 D14 -0.80246 -0.00026 0.00000 -0.00059 -0.00059 -0.80305 D15 1.22156 -0.00021 0.00000 -0.00047 -0.00047 1.22109 D16 -0.75386 -0.00067 0.00000 -0.00150 -0.00150 -0.75536 D17 1.34045 -0.00044 0.00000 -0.00097 -0.00097 1.33948 D18 -2.91871 -0.00038 0.00000 -0.00085 -0.00085 -2.91957 D19 0.54726 0.00080 0.00000 0.00179 0.00179 0.54905 D20 -1.57617 0.00080 0.00000 0.00179 0.00179 -1.57438 D21 2.69246 0.00075 0.00000 0.00167 0.00167 2.69413 D22 2.70490 0.00048 0.00000 0.00108 0.00108 2.70598 D23 0.58146 0.00048 0.00000 0.00108 0.00108 0.58255 D24 -1.43310 0.00043 0.00000 0.00096 0.00096 -1.43213 D25 -1.57878 0.00012 0.00000 0.00027 0.00027 -1.57851 D26 2.58098 0.00012 0.00000 0.00027 0.00027 2.58124 D27 0.56641 0.00007 0.00000 0.00015 0.00015 0.56656 D28 -0.02343 0.00004 0.00000 0.00009 0.00009 -0.02334 D29 3.11601 0.00052 0.00000 0.00117 0.00117 3.11719 D30 3.11363 -0.00016 0.00000 -0.00036 -0.00036 3.11327 D31 -0.03011 0.00032 0.00000 0.00072 0.00072 -0.02939 D32 2.50094 0.00033 0.00000 0.00075 0.00075 2.50168 D33 -1.64909 -0.00013 0.00000 -0.00029 -0.00029 -1.64938 D34 0.36873 -0.00005 0.00000 -0.00010 -0.00010 0.36862 D35 -0.63641 0.00052 0.00000 0.00116 0.00116 -0.63525 D36 1.49676 0.00005 0.00000 0.00012 0.00012 1.49688 D37 -2.76862 0.00014 0.00000 0.00031 0.00031 -2.76831 D38 0.74341 -0.00107 0.00000 -0.00240 -0.00240 0.74101 D39 -1.35899 -0.00081 0.00000 -0.00181 -0.00181 -1.36080 D40 2.89414 -0.00091 0.00000 -0.00204 -0.00204 2.89210 D41 -2.40020 -0.00062 0.00000 -0.00138 -0.00138 -2.40158 D42 1.78059 -0.00035 0.00000 -0.00079 -0.00079 1.77980 D43 -0.24947 -0.00045 0.00000 -0.00101 -0.00101 -0.25049 Item Value Threshold Converged? Maximum Force 0.022333 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.033790 0.001800 NO RMS Displacement 0.008124 0.001200 NO Predicted change in Energy=-1.939273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685226 -1.281176 -0.078344 2 1 0 1.070422 -1.507449 -1.091534 3 1 0 1.003235 -2.124788 0.563180 4 6 0 -0.854785 -1.227900 -0.127839 5 1 0 -1.270175 -1.969649 0.579743 6 1 0 -1.185174 -1.553230 -1.134325 7 6 0 -0.626032 1.295682 -0.275226 8 1 0 -1.144314 2.160500 -0.679272 9 6 0 0.715729 1.226885 -0.168208 10 1 0 1.381110 2.019221 -0.495845 11 6 0 1.353358 0.008216 0.430495 12 1 0 1.253462 0.062159 1.536318 13 6 0 -1.486382 0.147940 0.164848 14 1 0 -1.683967 0.245227 1.253122 15 1 0 -2.477153 0.201491 -0.328239 16 1 0 2.439184 -0.020791 0.224387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107307 0.000000 3 H 1.106511 1.767400 0.000000 4 C 1.541727 2.171008 2.175811 0.000000 5 H 2.175010 2.912935 2.278757 1.106080 0.000000 6 H 2.165065 2.256467 2.827957 1.108156 1.765973 7 C 2.897991 3.376664 3.880342 2.538211 3.436318 8 H 3.943787 4.304516 4.951701 3.445165 4.319617 9 C 2.509855 2.907734 3.442571 2.914466 3.836805 10 H 3.398703 3.590093 4.293849 3.959602 4.908899 11 C 1.538782 2.166533 2.165617 2.591450 3.288944 12 H 2.175907 3.066395 2.406729 2.979660 3.378168 13 C 2.611015 3.294853 3.394431 1.541920 2.168656 14 H 3.117015 4.019446 3.648842 2.182819 2.351667 15 H 3.501626 4.011033 4.280106 2.171497 2.644821 16 H 2.180960 2.411495 2.569734 3.525820 4.205196 6 7 8 9 10 6 H 0.000000 7 C 3.027704 0.000000 8 H 3.741728 1.086176 0.000000 9 C 3.503691 1.347779 2.143032 0.000000 10 H 4.444759 2.144948 2.536015 1.085299 0.000000 11 C 3.366143 2.464467 3.478833 1.500056 2.214276 12 H 3.960904 2.887173 3.880876 2.133343 2.824194 13 C 2.161610 1.500393 2.209059 2.474741 3.487222 14 H 3.030370 2.135071 2.773741 2.956751 3.949765 15 H 2.323366 2.150979 2.395286 3.357311 4.268305 16 H 4.162985 3.373168 4.291397 2.163590 2.408298 11 12 13 14 15 11 C 0.000000 12 H 1.111636 0.000000 13 C 2.855559 3.065132 0.000000 14 H 3.155667 2.956721 1.110335 0.000000 15 H 3.909712 4.172945 1.107984 1.769678 0.000000 16 H 1.105594 1.770305 3.929642 4.257867 4.952290 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 0.758124 -1.216069 -0.202599 2 1 0 1.070959 -1.375718 -1.252730 3 1 0 1.152033 -2.079374 0.366528 4 6 0 -0.782018 -1.216610 -0.132713 5 1 0 -1.117124 -2.008443 0.563073 6 1 0 -1.178510 -1.501604 -1.127491 7 6 0 -0.647458 1.317882 -0.160292 8 1 0 -1.223257 2.182822 -0.476698 9 6 0 0.700086 1.292732 -0.158773 10 1 0 1.312042 2.124645 -0.492398 11 6 0 1.421362 0.068996 0.323304 12 1 0 1.405583 0.062316 1.434808 13 6 0 -1.433454 0.118367 0.280790 14 1 0 -1.549341 0.152279 1.384540 15 1 0 -2.460605 0.160975 -0.132458 16 1 0 2.488364 0.090311 0.034528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5980040 4.5723440 2.5552254 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 146.2383847002 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000382 -0.000062 -0.007502 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.148836785027E-02 A.U. after 11 cycles NFock= 10 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 -0.000640166 0.000189737 0.000813707 2 1 -0.000150371 0.000486460 -0.000039957 3 1 -0.000017473 -0.000169179 -0.000403184 4 6 0.000517906 0.000372060 -0.000464840 5 1 -0.000105141 0.000306626 0.000132171 6 1 0.000313516 -0.000205099 0.000116085 7 6 0.012773024 -0.001520949 -0.000042184 8 1 0.000999127 -0.000737386 0.000140195 9 6 -0.012704313 0.000410603 -0.000566114 10 1 -0.001111331 -0.000238579 0.000819822 11 6 -0.001500641 0.000478277 -0.000019188 12 1 0.000201467 0.000190380 -0.000123659 13 6 0.001008049 0.000592375 -0.000502639 14 1 0.000718946 0.000007058 0.000038278 15 1 -0.000100836 0.000003877 0.000531001 16 1 -0.000201762 -0.000166261 -0.000429493 ------------------------------------------------------------------- Cartesian Forces: Max 0.012773024 RMS 0.002655949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013964120 RMS 0.001576898 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 8 9 10 11 12 13 14 15 47 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00820887 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09251 -0.00012 0.00000 -0.00041 -0.00041 2.09210 R2 2.09100 -0.00011 0.00000 -0.00039 -0.00039 2.09061 R3 2.91344 -0.00216 0.00000 -0.00773 -0.00773 2.90571 R4 2.90788 -0.00102 0.00000 -0.00366 -0.00366 2.90421 R5 2.09019 -0.00008 0.00000 -0.00029 -0.00029 2.08990 R6 2.09411 -0.00014 0.00000 -0.00050 -0.00050 2.09362 R7 2.91381 -0.00106 0.00000 -0.00381 -0.00381 2.91000 R8 2.05258 -0.00112 0.00000 -0.00400 -0.00400 2.04858 R9 2.54693 -0.01396 0.00000 -0.05000 -0.05000 2.49694 R10 2.83533 -0.00097 0.00000 -0.00349 -0.00349 2.83185 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83470 -0.00098 0.00000 -0.00351 -0.00350 2.83119 R13 2.10069 -0.00013 0.00000 -0.00047 -0.00047 2.10021 R14 2.08927 -0.00011 0.00000 -0.00041 -0.00041 2.08886 R15 2.09823 -0.00009 0.00000 -0.00032 -0.00032 2.09791 R16 2.09379 -0.00015 0.00000 -0.00052 -0.00052 2.09326 A1 1.84910 -0.00015 0.00000 -0.00055 -0.00055 1.84855 A2 1.90198 0.00012 0.00000 0.00044 0.00044 1.90243 A3 1.89943 0.00030 0.00000 0.00107 0.00107 1.90050 A4 1.90926 0.00054 0.00000 0.00195 0.00195 1.91121 A5 1.89900 0.00049 0.00000 0.00174 0.00174 1.90074 A6 1.99915 -0.00123 0.00000 -0.00439 -0.00439 1.99476 A7 1.90861 0.00063 0.00000 0.00225 0.00226 1.91086 A8 1.89318 0.00017 0.00000 0.00062 0.00062 1.89379 A9 2.01961 -0.00146 0.00000 -0.00523 -0.00523 2.01438 A10 1.84646 -0.00017 0.00000 -0.00062 -0.00062 1.84584 A11 1.89982 0.00034 0.00000 0.00123 0.00124 1.90105 A12 1.88834 0.00058 0.00000 0.00209 0.00209 1.89043 A13 2.14744 -0.00102 0.00000 -0.00366 -0.00366 2.14378 A14 2.03148 0.00004 0.00000 0.00014 0.00014 2.03162 A15 2.10426 0.00098 0.00000 0.00353 0.00353 2.10779 A16 2.15210 -0.00102 0.00000 -0.00365 -0.00365 2.14845 A17 2.09017 0.00100 0.00000 0.00357 0.00358 2.09374 A18 2.04092 0.00002 0.00000 0.00007 0.00007 2.04099 A19 1.94357 0.00024 0.00000 0.00087 0.00087 1.94444 A20 1.90772 0.00030 0.00000 0.00108 0.00108 1.90881 A21 1.92070 -0.00045 0.00000 -0.00162 -0.00162 1.91907 A22 1.89590 -0.00025 0.00000 -0.00089 -0.00089 1.89501 A23 1.94376 0.00005 0.00000 0.00017 0.00017 1.94393 A24 1.84936 0.00011 0.00000 0.00040 0.00040 1.84977 A25 1.97361 0.00030 0.00000 0.00107 0.00107 1.97468 A26 1.91465 0.00014 0.00000 0.00051 0.00051 1.91517 A27 1.90174 -0.00033 0.00000 -0.00117 -0.00118 1.90056 A28 1.89916 -0.00045 0.00000 -0.00161 -0.00161 1.89754 A29 1.92330 0.00023 0.00000 0.00081 0.00081 1.92412 A30 1.84713 0.00010 0.00000 0.00036 0.00036 1.84749 D1 2.12717 0.00048 0.00000 0.00170 0.00170 2.12887 D2 0.12128 0.00025 0.00000 0.00090 0.00090 0.12218 D3 -2.00370 0.00037 0.00000 0.00131 0.00131 -2.00240 D4 0.11296 0.00029 0.00000 0.00104 0.00104 0.11401 D5 -1.89293 0.00007 0.00000 0.00025 0.00024 -1.89268 D6 2.26528 0.00018 0.00000 0.00065 0.00065 2.26592 D7 -2.02401 0.00011 0.00000 0.00038 0.00038 -2.02363 D8 2.25329 -0.00012 0.00000 -0.00042 -0.00042 2.25287 D9 0.12831 0.00000 0.00000 -0.00001 -0.00001 0.12829 D10 1.37804 -0.00016 0.00000 -0.00059 -0.00059 1.37744 D11 -2.81031 -0.00012 0.00000 -0.00045 -0.00045 -2.81076 D12 -0.78617 -0.00007 0.00000 -0.00026 -0.00026 -0.78643 D13 -2.89789 0.00007 0.00000 0.00027 0.00026 -2.89762 D14 -0.80305 0.00011 0.00000 0.00041 0.00041 -0.80264 D15 1.22109 0.00017 0.00000 0.00060 0.00060 1.22169 D16 -0.75536 0.00030 0.00000 0.00107 0.00106 -0.75430 D17 1.33948 0.00034 0.00000 0.00121 0.00121 1.34068 D18 -2.91957 0.00039 0.00000 0.00140 0.00140 -2.91817 D19 0.54905 -0.00030 0.00000 -0.00107 -0.00107 0.54798 D20 -1.57438 -0.00003 0.00000 -0.00010 -0.00010 -1.57448 D21 2.69413 -0.00004 0.00000 -0.00015 -0.00016 2.69397 D22 2.70598 -0.00025 0.00000 -0.00090 -0.00090 2.70507 D23 0.58255 0.00002 0.00000 0.00007 0.00007 0.58261 D24 -1.43213 0.00000 0.00000 0.00002 0.00001 -1.43212 D25 -1.57851 0.00003 0.00000 0.00011 0.00011 -1.57840 D26 2.58124 0.00030 0.00000 0.00108 0.00108 2.58232 D27 0.56656 0.00029 0.00000 0.00102 0.00102 0.56759 D28 -0.02334 0.00005 0.00000 0.00017 0.00017 -0.02318 D29 3.11719 -0.00032 0.00000 -0.00115 -0.00115 3.11604 D30 3.11327 0.00072 0.00000 0.00257 0.00257 3.11584 D31 -0.02939 0.00035 0.00000 0.00126 0.00126 -0.02813 D32 2.50168 -0.00027 0.00000 -0.00095 -0.00095 2.50073 D33 -1.64938 -0.00021 0.00000 -0.00074 -0.00074 -1.65011 D34 0.36862 -0.00022 0.00000 -0.00078 -0.00078 0.36784 D35 -0.63525 -0.00089 0.00000 -0.00320 -0.00320 -0.63844 D36 1.49688 -0.00083 0.00000 -0.00298 -0.00299 1.49389 D37 -2.76831 -0.00084 0.00000 -0.00302 -0.00303 -2.77133 D38 0.74101 0.00044 0.00000 0.00156 0.00156 0.74257 D39 -1.36080 0.00007 0.00000 0.00026 0.00026 -1.36054 D40 2.89210 0.00006 0.00000 0.00021 0.00021 2.89231 D41 -2.40158 0.00009 0.00000 0.00033 0.00033 -2.40125 D42 1.77980 -0.00027 0.00000 -0.00097 -0.00097 1.77883 D43 -0.25049 -0.00028 0.00000 -0.00102 -0.00102 -0.25151 Item Value Threshold Converged? Maximum Force 0.013964 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.033693 0.001800 NO RMS Displacement 0.008211 0.001200 NO Predicted change in Energy=-2.871306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682982 -1.281575 -0.078768 2 1 0 1.068533 -1.506720 -1.091835 3 1 0 1.003365 -2.124585 0.562008 4 6 0 -0.852965 -1.228944 -0.127921 5 1 0 -1.270267 -1.969481 0.579563 6 1 0 -1.183956 -1.554198 -1.133944 7 6 0 -0.613041 1.291332 -0.274069 8 1 0 -1.126804 2.156537 -0.677376 9 6 0 0.702320 1.224223 -0.168173 10 1 0 1.363281 2.017814 -0.494803 11 6 0 1.343863 0.009432 0.429587 12 1 0 1.243915 0.063999 1.535124 13 6 0 -1.476774 0.148150 0.164961 14 1 0 -1.672723 0.247045 1.253212 15 1 0 -2.467455 0.205183 -0.327293 16 1 0 2.429468 -0.015873 0.222987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107089 0.000000 3 H 1.106303 1.766693 0.000000 4 C 1.537634 2.167590 2.173508 0.000000 5 H 2.172970 2.911651 2.278984 1.105925 0.000000 6 H 2.161753 2.253383 2.825946 1.107894 1.765224 7 C 2.887502 3.365342 3.870437 2.535884 3.434171 8 H 3.931192 4.290773 4.939808 3.440693 4.315612 9 C 2.507467 2.906082 3.440684 2.904919 3.827526 10 H 3.394386 3.586873 4.290205 3.948136 4.897791 11 C 1.536844 2.165468 2.165064 2.582720 3.282113 12 H 2.174825 3.065751 2.407223 2.972259 3.371832 13 C 2.601550 3.285836 3.387338 1.539904 2.167695 14 H 3.108085 4.011162 3.641955 2.181301 2.351332 15 H 3.492487 4.002293 4.273788 2.168651 2.642879 16 H 2.177906 2.409051 2.568146 3.516965 4.199021 6 7 8 9 10 6 H 0.000000 7 C 3.026941 0.000000 8 H 3.739155 1.084062 0.000000 9 C 3.494335 1.321322 2.115229 0.000000 10 H 4.433530 2.117155 2.500620 1.083209 0.000000 11 C 3.358488 2.442923 3.455377 1.498203 2.210989 12 H 3.954370 2.868416 3.859298 2.130883 2.819972 13 C 2.161224 1.498548 2.205817 2.453031 3.463646 14 H 3.030163 2.132146 2.769722 2.935309 3.925366 15 H 2.322386 2.149745 2.393258 3.333352 4.241253 16 H 4.155062 3.348539 4.263461 2.161917 2.405797 11 12 13 14 15 11 C 0.000000 12 H 1.111386 0.000000 13 C 2.836418 3.047388 0.000000 14 H 3.136018 2.935942 1.110165 0.000000 15 H 3.890672 4.154852 1.107707 1.769562 0.000000 16 H 1.105379 1.770204 3.910115 4.237743 4.932700 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 0.731190 -1.230924 -0.202048 2 1 0 1.040918 -1.396496 -1.251953 3 1 0 1.109982 -2.100913 0.366760 4 6 0 -0.804551 -1.200914 -0.131937 5 1 0 -1.157394 -1.984128 0.564589 6 1 0 -1.207443 -1.478528 -1.125938 7 6 0 -0.607579 1.327140 -0.161178 8 1 0 -1.161292 2.203721 -0.477717 9 6 0 0.712755 1.276103 -0.158867 10 1 0 1.336983 2.096375 -0.491786 11 6 0 1.413037 0.042389 0.322972 12 1 0 1.397225 0.037477 1.434234 13 6 0 -1.421070 0.148613 0.280356 14 1 0 -1.534462 0.187296 1.384038 15 1 0 -2.447109 0.215085 -0.131764 16 1 0 2.479902 0.045665 0.033746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6327238 4.6059254 2.5761027 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 146.5652719031 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000370 -0.000022 0.010094 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.128348399949E-02 A.U. after 11 cycles NFock= 10 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 0.000899395 -0.000896776 0.000595337 2 1 0.000125188 0.000380588 -0.000271661 3 1 0.000152512 -0.000329021 -0.000263245 4 6 -0.001016988 -0.000552524 -0.000669477 5 1 -0.000251489 0.000149966 0.000253821 6 1 0.000022703 -0.000273183 -0.000118588 7 6 -0.020311305 0.001203402 -0.003083765 8 1 -0.001543530 0.000929530 -0.000792583 9 6 0.020525271 -0.000278403 0.001654784 10 1 0.001694240 0.001127172 0.000315639 11 6 0.001748536 -0.000981878 0.001416434 12 1 0.000311300 0.000081909 0.000168302 13 6 -0.002567937 -0.000476190 0.000313194 14 1 0.000499028 -0.000079019 0.000289023 15 1 -0.000450080 0.000104311 0.000506256 16 1 0.000163155 -0.000109883 -0.000313472 ------------------------------------------------------------------- Cartesian Forces: Max 0.020525271 RMS 0.004267559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022338856 RMS 0.002514151 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 48 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00812818 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09210 0.00021 0.00000 0.00048 0.00048 2.09258 R2 2.09061 0.00014 0.00000 0.00032 0.00032 2.09093 R3 2.90571 0.00346 0.00000 0.00775 0.00774 2.91345 R4 2.90421 0.00167 0.00000 0.00373 0.00373 2.90795 R5 2.08990 0.00016 0.00000 0.00035 0.00035 2.09025 R6 2.09362 0.00018 0.00000 0.00041 0.00041 2.09402 R7 2.91000 0.00168 0.00000 0.00377 0.00377 2.91376 R8 2.04858 0.00177 0.00000 0.00396 0.00396 2.05254 R9 2.49694 0.02234 0.00000 0.05000 0.05000 2.54694 R10 2.83185 0.00156 0.00000 0.00349 0.00349 2.83534 R11 2.04697 0.00176 0.00000 0.00395 0.00395 2.05092 R12 2.83119 0.00160 0.00000 0.00359 0.00359 2.83478 R13 2.10021 0.00014 0.00000 0.00032 0.00032 2.10054 R14 2.08886 0.00022 0.00000 0.00050 0.00050 2.08936 R15 2.09791 0.00019 0.00000 0.00042 0.00042 2.09833 R16 2.09326 0.00018 0.00000 0.00041 0.00041 2.09367 A1 1.84855 0.00029 0.00000 0.00064 0.00064 1.84918 A2 1.90243 -0.00026 0.00000 -0.00059 -0.00059 1.90184 A3 1.90050 -0.00067 0.00000 -0.00149 -0.00149 1.89901 A4 1.91121 -0.00084 0.00000 -0.00188 -0.00188 1.90933 A5 1.90074 -0.00063 0.00000 -0.00141 -0.00141 1.89933 A6 1.99476 0.00200 0.00000 0.00447 0.00447 1.99923 A7 1.91086 -0.00101 0.00000 -0.00226 -0.00226 1.90860 A8 1.89379 -0.00022 0.00000 -0.00050 -0.00050 1.89330 A9 2.01438 0.00220 0.00000 0.00493 0.00492 2.01931 A10 1.84584 0.00032 0.00000 0.00072 0.00072 1.84656 A11 1.90105 -0.00071 0.00000 -0.00158 -0.00158 1.89947 A12 1.89043 -0.00072 0.00000 -0.00161 -0.00161 1.88882 A13 2.14378 0.00169 0.00000 0.00379 0.00378 2.14756 A14 2.03162 0.00001 0.00000 0.00003 0.00003 2.03164 A15 2.10779 -0.00170 0.00000 -0.00382 -0.00381 2.10398 A16 2.14845 0.00163 0.00000 0.00365 0.00364 2.15209 A17 2.09374 -0.00156 0.00000 -0.00350 -0.00350 2.09024 A18 2.04099 -0.00006 0.00000 -0.00014 -0.00014 2.04085 A19 1.94444 -0.00046 0.00000 -0.00102 -0.00102 1.94342 A20 1.90881 -0.00029 0.00000 -0.00064 -0.00064 1.90816 A21 1.91907 0.00054 0.00000 0.00121 0.00121 1.92028 A22 1.89501 0.00056 0.00000 0.00126 0.00126 1.89627 A23 1.94393 -0.00026 0.00000 -0.00059 -0.00059 1.94335 A24 1.84977 -0.00008 0.00000 -0.00018 -0.00018 1.84959 A25 1.97468 -0.00054 0.00000 -0.00122 -0.00122 1.97346 A26 1.91517 -0.00035 0.00000 -0.00079 -0.00079 1.91438 A27 1.90056 0.00066 0.00000 0.00148 0.00148 1.90204 A28 1.89754 0.00049 0.00000 0.00111 0.00111 1.89865 A29 1.92412 -0.00013 0.00000 -0.00030 -0.00030 1.92382 A30 1.84749 -0.00011 0.00000 -0.00024 -0.00024 1.84725 D1 2.12887 0.00000 0.00000 0.00001 0.00001 2.12888 D2 0.12218 0.00028 0.00000 0.00063 0.00063 0.12281 D3 -2.00240 -0.00013 0.00000 -0.00028 -0.00028 -2.00268 D4 0.11401 0.00027 0.00000 0.00061 0.00061 0.11461 D5 -1.89268 0.00055 0.00000 0.00123 0.00123 -1.89146 D6 2.26592 0.00014 0.00000 0.00031 0.00031 2.26624 D7 -2.02363 0.00032 0.00000 0.00071 0.00072 -2.02291 D8 2.25287 0.00060 0.00000 0.00133 0.00134 2.25421 D9 0.12829 0.00019 0.00000 0.00042 0.00042 0.12872 D10 1.37744 -0.00013 0.00000 -0.00029 -0.00029 1.37715 D11 -2.81076 0.00009 0.00000 0.00021 0.00020 -2.81055 D12 -0.78643 0.00014 0.00000 0.00031 0.00031 -0.78612 D13 -2.89762 -0.00049 0.00000 -0.00110 -0.00110 -2.89872 D14 -0.80264 -0.00027 0.00000 -0.00060 -0.00060 -0.80324 D15 1.22169 -0.00022 0.00000 -0.00050 -0.00050 1.22120 D16 -0.75430 -0.00066 0.00000 -0.00149 -0.00149 -0.75578 D17 1.34068 -0.00044 0.00000 -0.00099 -0.00099 1.33970 D18 -2.91817 -0.00040 0.00000 -0.00089 -0.00089 -2.91905 D19 0.54798 0.00079 0.00000 0.00176 0.00176 0.54974 D20 -1.57448 0.00078 0.00000 0.00174 0.00174 -1.57274 D21 2.69397 0.00073 0.00000 0.00163 0.00163 2.69560 D22 2.70507 0.00048 0.00000 0.00108 0.00108 2.70616 D23 0.58261 0.00047 0.00000 0.00106 0.00106 0.58367 D24 -1.43212 0.00042 0.00000 0.00095 0.00095 -1.43117 D25 -1.57840 0.00012 0.00000 0.00026 0.00026 -1.57814 D26 2.58232 0.00011 0.00000 0.00024 0.00024 2.58257 D27 0.56759 0.00006 0.00000 0.00013 0.00013 0.56772 D28 -0.02318 0.00005 0.00000 0.00011 0.00011 -0.02306 D29 3.11604 0.00055 0.00000 0.00123 0.00123 3.11727 D30 3.11584 -0.00018 0.00000 -0.00041 -0.00041 3.11543 D31 -0.02813 0.00031 0.00000 0.00070 0.00070 -0.02743 D32 2.50073 0.00032 0.00000 0.00072 0.00072 2.50145 D33 -1.65011 -0.00014 0.00000 -0.00030 -0.00030 -1.65042 D34 0.36784 -0.00005 0.00000 -0.00012 -0.00012 0.36772 D35 -0.63844 0.00054 0.00000 0.00121 0.00121 -0.63724 D36 1.49389 0.00008 0.00000 0.00018 0.00018 1.49408 D37 -2.77133 0.00016 0.00000 0.00037 0.00037 -2.77097 D38 0.74257 -0.00107 0.00000 -0.00240 -0.00240 0.74017 D39 -1.36054 -0.00080 0.00000 -0.00179 -0.00179 -1.36233 D40 2.89231 -0.00089 0.00000 -0.00200 -0.00200 2.89032 D41 -2.40125 -0.00060 0.00000 -0.00135 -0.00135 -2.40261 D42 1.77883 -0.00033 0.00000 -0.00074 -0.00074 1.77808 D43 -0.25151 -0.00042 0.00000 -0.00095 -0.00095 -0.25246 Item Value Threshold Converged? Maximum Force 0.022339 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.033787 0.001800 NO RMS Displacement 0.008126 0.001200 NO Predicted change in Energy=-1.972426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685066 -1.281108 -0.078351 2 1 0 1.070307 -1.506366 -1.091789 3 1 0 1.003183 -2.125193 0.562431 4 6 0 -0.854950 -1.228027 -0.128023 5 1 0 -1.270331 -1.969308 0.580104 6 1 0 -1.185320 -1.553942 -1.134273 7 6 0 -0.626007 1.295334 -0.276474 8 1 0 -1.144186 2.160057 -0.680800 9 6 0 0.715653 1.226900 -0.167923 10 1 0 1.381160 2.019656 -0.494288 11 6 0 1.353081 0.008184 0.431010 12 1 0 1.253517 0.062047 1.536786 13 6 0 -1.486311 0.147919 0.164554 14 1 0 -1.682263 0.245697 1.253132 15 1 0 -2.477701 0.201351 -0.327164 16 1 0 2.438844 -0.020862 0.224327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107343 0.000000 3 H 1.106471 1.767455 0.000000 4 C 1.541731 2.170929 2.175842 0.000000 5 H 2.175032 2.913440 2.278921 1.106111 0.000000 6 H 2.165123 2.256529 2.827486 1.108108 1.766025 7 C 2.897622 3.375165 3.880467 2.538071 3.436097 8 H 3.943440 4.302969 4.951785 3.445045 4.319426 9 C 2.509793 2.906897 3.442763 2.914628 3.836590 10 H 3.398910 3.589772 4.294100 3.960023 4.908824 11 C 1.538819 2.166273 2.165871 2.591551 3.288616 12 H 2.176205 3.066414 2.407499 2.980187 3.378084 13 C 2.610746 3.294138 3.394543 1.541897 2.168404 14 H 3.115803 4.018087 3.648261 2.182636 2.351362 15 H 3.501812 4.011147 4.280273 2.171658 2.644359 16 H 2.180726 2.410763 2.569755 3.525688 4.204878 6 7 8 9 10 6 H 0.000000 7 C 3.027709 0.000000 8 H 3.741807 1.086156 0.000000 9 C 3.504371 1.347782 2.143088 0.000000 10 H 4.446010 2.144948 2.536113 1.085299 0.000000 11 C 3.366575 2.464564 3.478939 1.500102 2.214268 12 H 3.961553 2.888169 3.881792 2.133592 2.823790 13 C 2.161915 1.500396 2.209156 2.474548 3.487099 14 H 3.030735 2.134739 2.773877 2.955022 3.947780 15 H 2.324376 2.151311 2.395798 3.357770 4.269071 16 H 4.163015 3.372904 4.291126 2.163368 2.408074 11 12 13 14 15 11 C 0.000000 12 H 1.111556 0.000000 13 C 2.855288 3.065461 0.000000 14 H 3.153666 2.955163 1.110388 0.000000 15 H 3.909863 4.173212 1.107924 1.769753 0.000000 16 H 1.105641 1.770430 3.929236 4.255939 4.952366 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 0.754071 -1.218359 -0.202863 2 1 0 1.066043 -1.377874 -1.253310 3 1 0 1.145465 -2.083408 0.365273 4 6 0 -0.786056 -1.214166 -0.132658 5 1 0 -1.123428 -2.004554 0.563725 6 1 0 -1.183730 -1.498384 -1.127132 7 6 0 -0.643282 1.319726 -0.161111 8 1 0 -1.216331 2.186460 -0.477531 9 6 0 0.704182 1.290546 -0.158483 10 1 0 1.318898 2.120887 -0.490945 11 6 0 1.421516 0.064392 0.323475 12 1 0 1.406411 0.057583 1.434907 13 6 0 -1.432857 0.122965 0.281072 14 1 0 -1.546636 0.157665 1.385070 15 1 0 -2.460510 0.168692 -0.130430 16 1 0 2.488379 0.082310 0.033780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5980927 4.5725192 2.5554987 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 146.2401211125 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000382 -0.000060 -0.008494 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.150090466434E-02 A.U. after 11 cycles NFock= 10 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 -0.000644153 0.000209450 0.000765592 2 1 -0.000152781 0.000461373 -0.000034041 3 1 -0.000011942 -0.000157084 -0.000388990 4 6 0.000520481 0.000360669 -0.000389251 5 1 -0.000098623 0.000286880 0.000112044 6 1 0.000303315 -0.000185265 0.000110345 7 6 0.012763353 -0.001476354 0.000083276 8 1 0.000999806 -0.000749127 0.000111014 9 6 -0.012705056 0.000411333 -0.000569719 10 1 -0.001110315 -0.000254831 0.000783440 11 6 -0.001476911 0.000474652 -0.000095040 12 1 0.000182787 0.000185892 -0.000122112 13 6 0.001029611 0.000585391 -0.000519211 14 1 0.000686925 0.000002530 0.000031237 15 1 -0.000090681 0.000007969 0.000510605 16 1 -0.000195814 -0.000163479 -0.000389188 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763353 RMS 0.002653103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013957643 RMS 0.001575361 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 49 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00820464 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09258 -0.00012 0.00000 -0.00042 -0.00042 2.09216 R2 2.09093 -0.00011 0.00000 -0.00039 -0.00039 2.09054 R3 2.91345 -0.00216 0.00000 -0.00774 -0.00774 2.90571 R4 2.90795 -0.00102 0.00000 -0.00367 -0.00367 2.90427 R5 2.09025 -0.00008 0.00000 -0.00030 -0.00030 2.08995 R6 2.09402 -0.00014 0.00000 -0.00049 -0.00049 2.09353 R7 2.91376 -0.00106 0.00000 -0.00380 -0.00380 2.90996 R8 2.05254 -0.00111 0.00000 -0.00399 -0.00399 2.04854 R9 2.54694 -0.01396 0.00000 -0.05000 -0.05000 2.49694 R10 2.83534 -0.00097 0.00000 -0.00349 -0.00349 2.83185 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83478 -0.00098 0.00000 -0.00351 -0.00351 2.83128 R13 2.10054 -0.00013 0.00000 -0.00046 -0.00046 2.10007 R14 2.08936 -0.00012 0.00000 -0.00041 -0.00041 2.08895 R15 2.09833 -0.00009 0.00000 -0.00032 -0.00032 2.09801 R16 2.09367 -0.00015 0.00000 -0.00052 -0.00052 2.09315 A1 1.84918 -0.00016 0.00000 -0.00056 -0.00056 1.84863 A2 1.90184 0.00012 0.00000 0.00044 0.00044 1.90228 A3 1.89901 0.00030 0.00000 0.00109 0.00108 1.90009 A4 1.90933 0.00055 0.00000 0.00195 0.00196 1.91129 A5 1.89933 0.00048 0.00000 0.00173 0.00173 1.90106 A6 1.99923 -0.00123 0.00000 -0.00439 -0.00439 1.99483 A7 1.90860 0.00063 0.00000 0.00227 0.00227 1.91087 A8 1.89330 0.00017 0.00000 0.00060 0.00060 1.89389 A9 2.01931 -0.00146 0.00000 -0.00522 -0.00522 2.01409 A10 1.84656 -0.00017 0.00000 -0.00063 -0.00063 1.84593 A11 1.89947 0.00035 0.00000 0.00126 0.00126 1.90074 A12 1.88882 0.00057 0.00000 0.00205 0.00206 1.89088 A13 2.14756 -0.00102 0.00000 -0.00366 -0.00367 2.14389 A14 2.03164 0.00004 0.00000 0.00014 0.00014 2.03178 A15 2.10398 0.00099 0.00000 0.00353 0.00354 2.10751 A16 2.15209 -0.00102 0.00000 -0.00365 -0.00365 2.14844 A17 2.09024 0.00100 0.00000 0.00357 0.00358 2.09382 A18 2.04085 0.00002 0.00000 0.00007 0.00007 2.04092 A19 1.94342 0.00025 0.00000 0.00088 0.00088 1.94430 A20 1.90816 0.00029 0.00000 0.00106 0.00106 1.90922 A21 1.92028 -0.00045 0.00000 -0.00160 -0.00160 1.91868 A22 1.89627 -0.00026 0.00000 -0.00092 -0.00091 1.89535 A23 1.94335 0.00006 0.00000 0.00020 0.00020 1.94355 A24 1.84959 0.00011 0.00000 0.00038 0.00038 1.84997 A25 1.97346 0.00030 0.00000 0.00108 0.00108 1.97454 A26 1.91438 0.00015 0.00000 0.00052 0.00052 1.91490 A27 1.90204 -0.00033 0.00000 -0.00118 -0.00118 1.90086 A28 1.89865 -0.00045 0.00000 -0.00160 -0.00160 1.89705 A29 1.92382 0.00022 0.00000 0.00080 0.00080 1.92462 A30 1.84725 0.00010 0.00000 0.00035 0.00035 1.84760 D1 2.12888 0.00045 0.00000 0.00162 0.00162 2.13050 D2 0.12281 0.00023 0.00000 0.00084 0.00084 0.12365 D3 -2.00268 0.00036 0.00000 0.00129 0.00129 -2.00139 D4 0.11461 0.00027 0.00000 0.00097 0.00097 0.11558 D5 -1.89146 0.00005 0.00000 0.00018 0.00018 -1.89127 D6 2.26624 0.00018 0.00000 0.00064 0.00064 2.26688 D7 -2.02291 0.00009 0.00000 0.00033 0.00033 -2.02258 D8 2.25421 -0.00013 0.00000 -0.00046 -0.00046 2.25375 D9 0.12872 0.00000 0.00000 0.00000 -0.00001 0.12871 D10 1.37715 -0.00016 0.00000 -0.00056 -0.00056 1.37659 D11 -2.81055 -0.00013 0.00000 -0.00045 -0.00045 -2.81101 D12 -0.78612 -0.00008 0.00000 -0.00029 -0.00029 -0.78641 D13 -2.89872 0.00008 0.00000 0.00029 0.00029 -2.89843 D14 -0.80324 0.00011 0.00000 0.00039 0.00040 -0.80284 D15 1.22120 0.00016 0.00000 0.00056 0.00056 1.22176 D16 -0.75578 0.00030 0.00000 0.00108 0.00108 -0.75471 D17 1.33970 0.00033 0.00000 0.00119 0.00119 1.34088 D18 -2.91905 0.00038 0.00000 0.00135 0.00135 -2.91771 D19 0.54974 -0.00031 0.00000 -0.00112 -0.00113 0.54862 D20 -1.57274 -0.00005 0.00000 -0.00018 -0.00019 -1.57293 D21 2.69560 -0.00006 0.00000 -0.00023 -0.00023 2.69537 D22 2.70616 -0.00025 0.00000 -0.00090 -0.00090 2.70525 D23 0.58367 0.00001 0.00000 0.00004 0.00004 0.58371 D24 -1.43117 0.00000 0.00000 0.00000 -0.00001 -1.43118 D25 -1.57814 0.00003 0.00000 0.00010 0.00010 -1.57804 D26 2.58257 0.00029 0.00000 0.00104 0.00104 2.58360 D27 0.56772 0.00028 0.00000 0.00099 0.00099 0.56871 D28 -0.02306 0.00006 0.00000 0.00020 0.00020 -0.02286 D29 3.11727 -0.00030 0.00000 -0.00106 -0.00106 3.11621 D30 3.11543 0.00070 0.00000 0.00250 0.00250 3.11792 D31 -0.02743 0.00034 0.00000 0.00123 0.00123 -0.02620 D32 2.50145 -0.00028 0.00000 -0.00100 -0.00100 2.50046 D33 -1.65042 -0.00021 0.00000 -0.00076 -0.00076 -1.65117 D34 0.36772 -0.00023 0.00000 -0.00081 -0.00081 0.36691 D35 -0.63724 -0.00088 0.00000 -0.00314 -0.00314 -0.64037 D36 1.49408 -0.00081 0.00000 -0.00290 -0.00290 1.49118 D37 -2.77097 -0.00082 0.00000 -0.00295 -0.00295 -2.77392 D38 0.74017 0.00043 0.00000 0.00156 0.00156 0.74173 D39 -1.36233 0.00008 0.00000 0.00030 0.00030 -1.36203 D40 2.89032 0.00007 0.00000 0.00027 0.00027 2.89058 D41 -2.40261 0.00010 0.00000 0.00036 0.00036 -2.40224 D42 1.77808 -0.00025 0.00000 -0.00090 -0.00090 1.77719 D43 -0.25246 -0.00026 0.00000 -0.00093 -0.00093 -0.25339 Item Value Threshold Converged? Maximum Force 0.013958 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.033705 0.001800 NO RMS Displacement 0.008207 0.001200 NO Predicted change in Energy=-3.034454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682827 -1.281506 -0.078779 2 1 0 1.068403 -1.505668 -1.092094 3 1 0 1.003331 -2.124974 0.561269 4 6 0 -0.853123 -1.229066 -0.128079 5 1 0 -1.270418 -1.969161 0.579915 6 1 0 -1.184098 -1.554871 -1.133882 7 6 0 -0.613017 1.291000 -0.275256 8 1 0 -1.126676 2.156094 -0.678886 9 6 0 0.702245 1.224241 -0.167890 10 1 0 1.363324 2.018235 -0.493297 11 6 0 1.343600 0.009398 0.430076 12 1 0 1.243970 0.063883 1.535570 13 6 0 -1.476705 0.148133 0.164684 14 1 0 -1.671086 0.247498 1.253226 15 1 0 -2.467981 0.205053 -0.326254 16 1 0 2.429147 -0.015949 0.222938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107124 0.000000 3 H 1.106265 1.766743 0.000000 4 C 1.537636 2.167509 2.173540 0.000000 5 H 2.172997 2.912133 2.279158 1.105953 0.000000 6 H 2.161800 2.253425 2.825491 1.107850 1.765273 7 C 2.887145 3.363889 3.870560 2.535753 3.433969 8 H 3.930843 4.289244 4.939884 3.440571 4.315434 9 C 2.507406 2.905276 3.440867 2.905076 3.827326 10 H 3.394583 3.586563 4.290441 3.948542 4.897725 11 C 1.536876 2.165216 2.165303 2.582813 3.281804 12 H 2.175104 3.065768 2.407959 2.972750 3.371749 13 C 2.601292 3.285136 3.387458 1.539883 2.167465 14 H 3.106928 4.009852 3.641420 2.181125 2.351055 15 H 3.492663 4.002385 4.273959 2.168809 2.642443 16 H 2.177682 2.408359 2.568152 3.516839 4.198719 6 7 8 9 10 6 H 0.000000 7 C 3.026938 0.000000 8 H 3.739196 1.084043 0.000000 9 C 3.494981 1.321325 2.115282 0.000000 10 H 4.434726 2.117153 2.500709 1.083209 0.000000 11 C 3.358892 2.443021 3.455483 1.498246 2.210980 12 H 3.954978 2.869374 3.860197 2.131120 2.819582 13 C 2.161507 1.498549 2.205910 2.452843 3.463523 14 H 3.030507 2.131822 2.769870 2.933649 3.923455 15 H 2.323349 2.150063 2.393744 3.333790 4.241984 16 H 4.155090 3.348294 4.263207 2.161713 2.405593 11 12 13 14 15 11 C 0.000000 12 H 1.111311 0.000000 13 C 2.836160 3.047704 0.000000 14 H 3.134103 2.934448 1.110217 0.000000 15 H 3.890818 4.155104 1.107649 1.769632 0.000000 16 H 1.105423 1.770317 3.909731 4.235895 4.932779 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 0.724739 -1.234515 -0.202307 2 1 0 1.033289 -1.400562 -1.252521 3 1 0 1.099326 -2.106905 0.365533 4 6 0 -0.810821 -1.196847 -0.131872 5 1 0 -1.167401 -1.977907 0.565214 6 1 0 -1.215397 -1.472856 -1.125587 7 6 0 -0.600836 1.330018 -0.161962 8 1 0 -1.150080 2.209357 -0.478572 9 6 0 0.719232 1.272504 -0.158577 10 1 0 1.347749 2.089951 -0.490375 11 6 0 1.413178 0.035113 0.323132 12 1 0 1.398001 0.030088 1.434328 13 6 0 -1.420091 0.155883 0.280623 14 1 0 -1.531358 0.195500 1.384539 15 1 0 -2.446395 0.227451 -0.129820 16 1 0 2.479856 0.032952 0.033043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6330722 4.6058413 2.5763682 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 146.5669795419 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000370 -0.000019 0.011049 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.129485715064E-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 0.000896392 -0.000879746 0.000549224 2 1 0.000123212 0.000356693 -0.000266458 3 1 0.000157397 -0.000317716 -0.000249477 4 6 -0.001016150 -0.000562203 -0.000602240 5 1 -0.000245065 0.000131725 0.000235773 6 1 0.000012585 -0.000255008 -0.000123431 7 6 -0.020316499 0.001236829 -0.003003389 8 1 -0.001542365 0.000918105 -0.000820440 9 6 0.020523908 -0.000270141 0.001682977 10 1 0.001695708 0.001112833 0.000284242 11 6 0.001769480 -0.000981926 0.001350699 12 1 0.000293380 0.000077534 0.000169464 13 6 -0.002548462 -0.000485113 0.000299976 14 1 0.000468025 -0.000083314 0.000282731 15 1 -0.000440429 0.000107935 0.000486553 16 1 0.000168882 -0.000106488 -0.000276205 ------------------------------------------------------------------- Cartesian Forces: Max 0.020523908 RMS 0.004265819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022344300 RMS 0.002514346 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 50 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00812991 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09216 0.00021 0.00000 0.00048 0.00048 2.09264 R2 2.09054 0.00014 0.00000 0.00032 0.00032 2.09086 R3 2.90571 0.00346 0.00000 0.00775 0.00774 2.91346 R4 2.90427 0.00167 0.00000 0.00374 0.00374 2.90801 R5 2.08995 0.00016 0.00000 0.00035 0.00035 2.09030 R6 2.09353 0.00018 0.00000 0.00041 0.00041 2.09394 R7 2.90996 0.00168 0.00000 0.00376 0.00376 2.91372 R8 2.04854 0.00177 0.00000 0.00396 0.00396 2.05250 R9 2.49694 0.02234 0.00000 0.05000 0.05000 2.54695 R10 2.83185 0.00156 0.00000 0.00349 0.00350 2.83534 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83128 0.00160 0.00000 0.00358 0.00358 2.83486 R13 2.10007 0.00015 0.00000 0.00033 0.00033 2.10040 R14 2.08895 0.00022 0.00000 0.00049 0.00049 2.08944 R15 2.09801 0.00019 0.00000 0.00042 0.00042 2.09843 R16 2.09315 0.00018 0.00000 0.00041 0.00041 2.09357 A1 1.84863 0.00028 0.00000 0.00063 0.00063 1.84926 A2 1.90228 -0.00026 0.00000 -0.00059 -0.00059 1.90169 A3 1.90009 -0.00066 0.00000 -0.00148 -0.00148 1.89861 A4 1.91129 -0.00084 0.00000 -0.00188 -0.00188 1.90941 A5 1.90106 -0.00064 0.00000 -0.00142 -0.00142 1.89964 A6 1.99483 0.00200 0.00000 0.00447 0.00447 1.99931 A7 1.91087 -0.00101 0.00000 -0.00226 -0.00225 1.90861 A8 1.89389 -0.00023 0.00000 -0.00050 -0.00050 1.89339 A9 2.01409 0.00220 0.00000 0.00493 0.00493 2.01902 A10 1.84593 0.00032 0.00000 0.00072 0.00072 1.84664 A11 1.90074 -0.00070 0.00000 -0.00156 -0.00156 1.89918 A12 1.89088 -0.00073 0.00000 -0.00163 -0.00163 1.88925 A13 2.14389 0.00169 0.00000 0.00378 0.00378 2.14767 A14 2.03178 0.00001 0.00000 0.00002 0.00002 2.03180 A15 2.10751 -0.00170 0.00000 -0.00380 -0.00380 2.10372 A16 2.14844 0.00163 0.00000 0.00365 0.00365 2.15209 A17 2.09382 -0.00157 0.00000 -0.00351 -0.00351 2.09032 A18 2.04092 -0.00006 0.00000 -0.00014 -0.00014 2.04078 A19 1.94430 -0.00045 0.00000 -0.00101 -0.00101 1.94329 A20 1.90922 -0.00029 0.00000 -0.00066 -0.00066 1.90856 A21 1.91868 0.00055 0.00000 0.00122 0.00122 1.91991 A22 1.89535 0.00056 0.00000 0.00124 0.00124 1.89660 A23 1.94355 -0.00026 0.00000 -0.00057 -0.00057 1.94298 A24 1.84997 -0.00008 0.00000 -0.00019 -0.00019 1.84979 A25 1.97454 -0.00054 0.00000 -0.00122 -0.00122 1.97333 A26 1.91490 -0.00035 0.00000 -0.00079 -0.00079 1.91412 A27 1.90086 0.00066 0.00000 0.00148 0.00148 1.90234 A28 1.89705 0.00050 0.00000 0.00112 0.00112 1.89817 A29 1.92462 -0.00014 0.00000 -0.00031 -0.00031 1.92431 A30 1.84760 -0.00011 0.00000 -0.00025 -0.00025 1.84736 D1 2.13050 -0.00002 0.00000 -0.00004 -0.00004 2.13047 D2 0.12365 0.00026 0.00000 0.00059 0.00059 0.12424 D3 -2.00139 -0.00013 0.00000 -0.00029 -0.00029 -2.00168 D4 0.11558 0.00025 0.00000 0.00056 0.00056 0.11615 D5 -1.89127 0.00053 0.00000 0.00119 0.00119 -1.89008 D6 2.26688 0.00014 0.00000 0.00031 0.00031 2.26718 D7 -2.02258 0.00031 0.00000 0.00069 0.00069 -2.02189 D8 2.25375 0.00059 0.00000 0.00131 0.00131 2.25506 D9 0.12871 0.00019 0.00000 0.00043 0.00043 0.12914 D10 1.37659 -0.00012 0.00000 -0.00027 -0.00027 1.37632 D11 -2.81101 0.00009 0.00000 0.00020 0.00020 -2.81080 D12 -0.78641 0.00013 0.00000 0.00029 0.00029 -0.78612 D13 -2.89843 -0.00048 0.00000 -0.00108 -0.00108 -2.89951 D14 -0.80284 -0.00027 0.00000 -0.00061 -0.00061 -0.80345 D15 1.22176 -0.00023 0.00000 -0.00052 -0.00052 1.22124 D16 -0.75471 -0.00066 0.00000 -0.00148 -0.00148 -0.75619 D17 1.34088 -0.00045 0.00000 -0.00100 -0.00100 1.33988 D18 -2.91771 -0.00041 0.00000 -0.00091 -0.00091 -2.91862 D19 0.54862 0.00077 0.00000 0.00173 0.00173 0.55035 D20 -1.57293 0.00076 0.00000 0.00169 0.00169 -1.57124 D21 2.69537 0.00071 0.00000 0.00159 0.00159 2.69696 D22 2.70525 0.00048 0.00000 0.00108 0.00108 2.70634 D23 0.58371 0.00047 0.00000 0.00104 0.00104 0.58475 D24 -1.43118 0.00042 0.00000 0.00094 0.00094 -1.43024 D25 -1.57804 0.00012 0.00000 0.00026 0.00026 -1.57778 D26 2.58360 0.00010 0.00000 0.00021 0.00022 2.58382 D27 0.56871 0.00005 0.00000 0.00011 0.00011 0.56883 D28 -0.02286 0.00006 0.00000 0.00014 0.00014 -0.02272 D29 3.11621 0.00057 0.00000 0.00127 0.00127 3.11748 D30 3.11792 -0.00020 0.00000 -0.00046 -0.00046 3.11746 D31 -0.02620 0.00030 0.00000 0.00068 0.00068 -0.02552 D32 2.50046 0.00031 0.00000 0.00070 0.00070 2.50116 D33 -1.65117 -0.00014 0.00000 -0.00031 -0.00031 -1.65149 D34 0.36691 -0.00006 0.00000 -0.00014 -0.00014 0.36678 D35 -0.64037 0.00056 0.00000 0.00125 0.00125 -0.63912 D36 1.49118 0.00011 0.00000 0.00024 0.00024 1.49142 D37 -2.77392 0.00019 0.00000 0.00042 0.00042 -2.77350 D38 0.74173 -0.00107 0.00000 -0.00240 -0.00240 0.73932 D39 -1.36203 -0.00079 0.00000 -0.00177 -0.00177 -1.36380 D40 2.89058 -0.00088 0.00000 -0.00196 -0.00196 2.88862 D41 -2.40224 -0.00059 0.00000 -0.00133 -0.00133 -2.40358 D42 1.77719 -0.00031 0.00000 -0.00070 -0.00070 1.77649 D43 -0.25339 -0.00040 0.00000 -0.00089 -0.00089 -0.25428 Item Value Threshold Converged? Maximum Force 0.022344 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.033785 0.001800 NO RMS Displacement 0.008128 0.001200 NO Predicted change in Energy=-2.002305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684913 -1.281037 -0.078365 2 1 0 1.070169 -1.505332 -1.092049 3 1 0 1.003159 -2.125572 0.561697 4 6 0 -0.855109 -1.228150 -0.128168 5 1 0 -1.270481 -1.969003 0.580450 6 1 0 -1.185465 -1.554596 -1.134205 7 6 0 -0.625978 1.295002 -0.277645 8 1 0 -1.144054 2.159601 -0.682321 9 6 0 0.715583 1.226927 -0.167624 10 1 0 1.381202 2.020081 -0.492791 11 6 0 1.352827 0.008153 0.431489 12 1 0 1.253573 0.061927 1.537226 13 6 0 -1.486245 0.147901 0.164281 14 1 0 -1.680667 0.246149 1.253144 15 1 0 -2.478216 0.201224 -0.326146 16 1 0 2.438532 -0.020936 0.224288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107378 0.000000 3 H 1.106435 1.767502 0.000000 4 C 1.541734 2.170850 2.175877 0.000000 5 H 2.175063 2.913912 2.279101 1.106137 0.000000 6 H 2.165167 2.256565 2.827043 1.108067 1.766071 7 C 2.897262 3.373727 3.880581 2.537940 3.435905 8 H 3.943079 4.301440 4.951849 3.444913 4.319253 9 C 2.509740 2.906120 3.442944 2.914795 3.836409 10 H 3.399110 3.589483 4.294333 3.960434 4.908774 11 C 1.538854 2.166033 2.166104 2.591648 3.288325 12 H 2.176479 3.066435 2.408219 2.980667 3.378009 13 C 2.610492 3.293447 3.394665 1.541874 2.168187 14 H 3.114672 4.016803 3.647750 2.182459 2.351100 15 H 3.501983 4.011231 4.280446 2.171816 2.643942 16 H 2.180512 2.410102 2.569754 3.525572 4.204592 6 7 8 9 10 6 H 0.000000 7 C 3.027694 0.000000 8 H 3.741814 1.086138 0.000000 9 C 3.505015 1.347785 2.143138 0.000000 10 H 4.447191 2.144948 2.536199 1.085299 0.000000 11 C 3.366973 2.464654 3.479038 1.500142 2.214260 12 H 3.962146 2.889108 3.882684 2.133817 2.823406 13 C 2.162182 1.500399 2.209245 2.474369 3.486984 14 H 3.031063 2.134426 2.774036 2.953391 3.945905 15 H 2.325311 2.151624 2.396266 3.358206 4.269792 16 H 4.163048 3.372663 4.290874 2.163172 2.407882 11 12 13 14 15 11 C 0.000000 12 H 1.111484 0.000000 13 C 2.855040 3.065775 0.000000 14 H 3.151800 2.953710 1.110439 0.000000 15 H 3.910010 4.173465 1.107867 1.769819 0.000000 16 H 1.105683 1.770537 3.928865 4.254137 4.952449 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 0.750080 -1.220598 -0.203125 2 1 0 1.061196 -1.380016 -1.253877 3 1 0 1.139012 -2.087337 0.364056 4 6 0 -0.790014 -1.211753 -0.132584 5 1 0 -1.129620 -2.000743 0.564339 6 1 0 -1.188842 -1.495162 -1.126781 7 6 0 -0.639167 1.321531 -0.161883 8 1 0 -1.209505 2.189991 -0.478405 9 6 0 0.708206 1.288390 -0.158185 10 1 0 1.325624 2.117164 -0.489550 11 6 0 1.421660 0.059866 0.323623 12 1 0 1.407186 0.052919 1.434992 13 6 0 -1.432267 0.127484 0.281337 14 1 0 -1.544061 0.162934 1.385565 15 1 0 -2.460374 0.176290 -0.128519 16 1 0 2.488389 0.074439 0.033087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981957 4.5726633 2.5557520 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 146.2417450680 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000382 -0.000059 -0.009476 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.151214600683E-02 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000646486 0.000227077 0.000721006 2 1 -0.000154684 0.000438428 -0.000028463 3 1 -0.000007598 -0.000145891 -0.000375462 4 6 0.000522703 0.000351475 -0.000326200 5 1 -0.000092178 0.000269558 0.000095026 6 1 0.000293594 -0.000168255 0.000105806 7 6 0.012753781 -0.001435075 0.000197400 8 1 0.001000293 -0.000758718 0.000087151 9 6 -0.012704874 0.000409783 -0.000578415 10 1 -0.001109273 -0.000269919 0.000749751 11 6 -0.001456313 0.000471986 -0.000158603 12 1 0.000165432 0.000181145 -0.000120888 13 6 0.001050190 0.000578475 -0.000529847 14 1 0.000656822 -0.000001295 0.000024541 15 1 -0.000080955 0.000011349 0.000490728 16 1 -0.000190454 -0.000160125 -0.000353531 ------------------------------------------------------------------- Cartesian Forces: Max 0.012753781 RMS 0.002650624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013951559 RMS 0.001573984 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 51 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00820101 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09264 -0.00012 0.00000 -0.00042 -0.00042 2.09222 R2 2.09086 -0.00011 0.00000 -0.00039 -0.00039 2.09047 R3 2.91346 -0.00216 0.00000 -0.00774 -0.00774 2.90571 R4 2.90801 -0.00103 0.00000 -0.00368 -0.00368 2.90433 R5 2.09030 -0.00009 0.00000 -0.00030 -0.00030 2.08999 R6 2.09394 -0.00013 0.00000 -0.00048 -0.00048 2.09346 R7 2.91372 -0.00106 0.00000 -0.00380 -0.00380 2.90992 R8 2.05250 -0.00111 0.00000 -0.00399 -0.00399 2.04851 R9 2.54695 -0.01395 0.00000 -0.05000 -0.05000 2.49695 R10 2.83534 -0.00098 0.00000 -0.00349 -0.00349 2.83185 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83486 -0.00098 0.00000 -0.00351 -0.00351 2.83135 R13 2.10040 -0.00013 0.00000 -0.00045 -0.00045 2.09995 R14 2.08944 -0.00012 0.00000 -0.00042 -0.00042 2.08902 R15 2.09843 -0.00009 0.00000 -0.00033 -0.00033 2.09810 R16 2.09357 -0.00014 0.00000 -0.00052 -0.00052 2.09305 A1 1.84926 -0.00016 0.00000 -0.00056 -0.00057 1.84869 A2 1.90169 0.00012 0.00000 0.00045 0.00045 1.90214 A3 1.89861 0.00031 0.00000 0.00110 0.00110 1.89971 A4 1.90941 0.00055 0.00000 0.00195 0.00196 1.91137 A5 1.89964 0.00048 0.00000 0.00171 0.00172 1.90136 A6 1.99931 -0.00123 0.00000 -0.00439 -0.00440 1.99491 A7 1.90861 0.00063 0.00000 0.00228 0.00228 1.91089 A8 1.89339 0.00016 0.00000 0.00058 0.00058 1.89398 A9 2.01902 -0.00145 0.00000 -0.00521 -0.00521 2.01381 A10 1.84664 -0.00018 0.00000 -0.00063 -0.00063 1.84601 A11 1.89918 0.00036 0.00000 0.00129 0.00129 1.90047 A12 1.88925 0.00057 0.00000 0.00203 0.00203 1.89127 A13 2.14767 -0.00102 0.00000 -0.00367 -0.00367 2.14400 A14 2.03180 0.00004 0.00000 0.00013 0.00013 2.03193 A15 2.10372 0.00099 0.00000 0.00354 0.00354 2.10726 A16 2.15209 -0.00102 0.00000 -0.00365 -0.00366 2.14843 A17 2.09032 0.00100 0.00000 0.00358 0.00358 2.09390 A18 2.04078 0.00002 0.00000 0.00007 0.00007 2.04085 A19 1.94329 0.00025 0.00000 0.00088 0.00088 1.94417 A20 1.90856 0.00029 0.00000 0.00104 0.00104 1.90960 A21 1.91991 -0.00044 0.00000 -0.00158 -0.00158 1.91833 A22 1.89660 -0.00026 0.00000 -0.00093 -0.00093 1.89567 A23 1.94298 0.00006 0.00000 0.00023 0.00023 1.94321 A24 1.84979 0.00010 0.00000 0.00037 0.00037 1.85015 A25 1.97333 0.00030 0.00000 0.00109 0.00109 1.97442 A26 1.91412 0.00015 0.00000 0.00053 0.00053 1.91464 A27 1.90234 -0.00033 0.00000 -0.00119 -0.00119 1.90115 A28 1.89817 -0.00044 0.00000 -0.00158 -0.00158 1.89659 A29 1.92431 0.00022 0.00000 0.00078 0.00078 1.92509 A30 1.84736 0.00010 0.00000 0.00034 0.00034 1.84770 D1 2.13047 0.00043 0.00000 0.00155 0.00156 2.13202 D2 0.12424 0.00022 0.00000 0.00078 0.00077 0.12501 D3 -2.00168 0.00036 0.00000 0.00128 0.00127 -2.00041 D4 0.11615 0.00025 0.00000 0.00091 0.00091 0.11706 D5 -1.89008 0.00004 0.00000 0.00013 0.00013 -1.88995 D6 2.26718 0.00018 0.00000 0.00063 0.00063 2.26781 D7 -2.02189 0.00008 0.00000 0.00028 0.00028 -2.02161 D8 2.25506 -0.00014 0.00000 -0.00050 -0.00050 2.25457 D9 0.12914 0.00000 0.00000 0.00000 0.00000 0.12914 D10 1.37632 -0.00015 0.00000 -0.00053 -0.00053 1.37578 D11 -2.81080 -0.00013 0.00000 -0.00045 -0.00046 -2.81126 D12 -0.78612 -0.00009 0.00000 -0.00031 -0.00032 -0.78643 D13 -2.89951 0.00009 0.00000 0.00031 0.00031 -2.89921 D14 -0.80345 0.00011 0.00000 0.00038 0.00038 -0.80306 D15 1.22124 0.00015 0.00000 0.00052 0.00053 1.22176 D16 -0.75619 0.00030 0.00000 0.00109 0.00109 -0.75510 D17 1.33988 0.00032 0.00000 0.00116 0.00116 1.34104 D18 -2.91862 0.00036 0.00000 0.00130 0.00130 -2.91731 D19 0.55035 -0.00033 0.00000 -0.00117 -0.00117 0.54918 D20 -1.57124 -0.00007 0.00000 -0.00026 -0.00026 -1.57150 D21 2.69696 -0.00008 0.00000 -0.00029 -0.00030 2.69666 D22 2.70634 -0.00025 0.00000 -0.00090 -0.00091 2.70543 D23 0.58475 0.00000 0.00000 0.00001 0.00001 0.58476 D24 -1.43024 -0.00001 0.00000 -0.00003 -0.00003 -1.43027 D25 -1.57778 0.00002 0.00000 0.00008 0.00008 -1.57770 D26 2.58382 0.00028 0.00000 0.00099 0.00100 2.58481 D27 0.56883 0.00027 0.00000 0.00096 0.00096 0.56979 D28 -0.02272 0.00007 0.00000 0.00024 0.00024 -0.02249 D29 3.11748 -0.00028 0.00000 -0.00100 -0.00100 3.11648 D30 3.11746 0.00068 0.00000 0.00243 0.00242 3.11989 D31 -0.02552 0.00033 0.00000 0.00119 0.00119 -0.02433 D32 2.50116 -0.00029 0.00000 -0.00103 -0.00103 2.50012 D33 -1.65149 -0.00021 0.00000 -0.00077 -0.00077 -1.65225 D34 0.36678 -0.00023 0.00000 -0.00083 -0.00083 0.36595 D35 -0.63912 -0.00086 0.00000 -0.00308 -0.00308 -0.64220 D36 1.49142 -0.00079 0.00000 -0.00281 -0.00282 1.48861 D37 -2.77350 -0.00080 0.00000 -0.00288 -0.00288 -2.77638 D38 0.73932 0.00044 0.00000 0.00156 0.00156 0.74088 D39 -1.36380 0.00009 0.00000 0.00033 0.00033 -1.36346 D40 2.88862 0.00009 0.00000 0.00032 0.00032 2.88894 D41 -2.40358 0.00011 0.00000 0.00040 0.00040 -2.40318 D42 1.77649 -0.00023 0.00000 -0.00083 -0.00083 1.77566 D43 -0.25428 -0.00023 0.00000 -0.00084 -0.00084 -0.25512 Item Value Threshold Converged? Maximum Force 0.013952 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.033714 0.001800 NO RMS Displacement 0.008204 0.001200 NO Predicted change in Energy=-3.205437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682679 -1.281435 -0.078799 2 1 0 1.068253 -1.504664 -1.092356 3 1 0 1.003322 -2.125339 0.560544 4 6 0 -0.853276 -1.229183 -0.128204 5 1 0 -1.270561 -1.968875 0.580253 6 1 0 -1.184238 -1.555490 -1.133807 7 6 0 -0.612991 1.290684 -0.276372 8 1 0 -1.126544 2.155640 -0.680385 9 6 0 0.702176 1.224268 -0.167596 10 1 0 1.363362 2.018645 -0.491851 11 6 0 1.343357 0.009365 0.430531 12 1 0 1.244023 0.063760 1.535990 13 6 0 -1.476642 0.148119 0.164427 14 1 0 -1.669552 0.247932 1.253241 15 1 0 -2.468476 0.204936 -0.325266 16 1 0 2.428850 -0.016026 0.222909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107157 0.000000 3 H 1.106230 1.766786 0.000000 4 C 1.537637 2.167430 2.173574 0.000000 5 H 2.173032 2.912587 2.279345 1.105975 0.000000 6 H 2.161834 2.253446 2.825061 1.107813 1.765315 7 C 2.886797 3.362497 3.870674 2.535631 3.433792 8 H 3.930481 4.287736 4.939941 3.440437 4.315272 9 C 2.507352 2.904524 3.441038 2.905237 3.827157 10 H 3.394771 3.586279 4.290661 3.948937 4.897680 11 C 1.536906 2.164983 2.165523 2.582902 3.281527 12 H 2.175362 3.065787 2.408648 2.973198 3.371672 13 C 2.601048 3.284461 3.387586 1.539863 2.167266 14 H 3.105847 4.008615 3.640948 2.180955 2.350817 15 H 3.492825 4.002451 4.274135 2.168964 2.642049 16 H 2.177477 2.407735 2.568137 3.516729 4.198447 6 7 8 9 10 6 H 0.000000 7 C 3.026917 0.000000 8 H 3.739172 1.084026 0.000000 9 C 3.495594 1.321328 2.115331 0.000000 10 H 4.435855 2.117151 2.500789 1.083209 0.000000 11 C 3.359265 2.443110 3.455582 1.498285 2.210971 12 H 3.955532 2.870279 3.861071 2.131334 2.819212 13 C 2.161757 1.498550 2.205996 2.452669 3.463407 14 H 3.030818 2.131518 2.770039 2.932082 3.921649 15 H 2.324243 2.150364 2.394188 3.334207 4.242673 16 H 4.155122 3.348070 4.262969 2.161534 2.405418 11 12 13 14 15 11 C 0.000000 12 H 1.111245 0.000000 13 C 2.835923 3.048002 0.000000 14 H 3.132313 2.933051 1.110266 0.000000 15 H 3.890958 4.155341 1.107594 1.769693 0.000000 16 H 1.105462 1.770413 3.909378 4.234165 4.932862 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 0.718393 -1.238006 -0.202565 2 1 0 1.025777 -1.404547 -1.253077 3 1 0 1.088851 -2.112717 0.364344 4 6 0 -0.816950 -1.192826 -0.131791 5 1 0 -1.177196 -1.971780 0.565802 6 1 0 -1.223167 -1.467213 -1.125244 7 6 0 -0.594201 1.332812 -0.162703 8 1 0 -1.139044 2.214810 -0.479464 9 6 0 0.725575 1.268945 -0.158281 10 1 0 1.358281 2.083584 -0.489022 11 6 0 1.413286 0.027971 0.323273 12 1 0 1.398702 0.022824 1.434410 13 6 0 -1.419102 0.163013 0.280873 14 1 0 -1.528361 0.203519 1.385008 15 1 0 -2.445617 0.239597 -0.127987 16 1 0 2.479766 0.020471 0.032392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6334069 4.6057551 2.5766160 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 146.5685847532 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000370 -0.000017 0.011984 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.130506916508E-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 0.000894794 -0.000864634 0.000506505 2 1 0.000121647 0.000334817 -0.000261587 3 1 0.000161251 -0.000307242 -0.000236373 4 6 -0.001015544 -0.000569953 -0.000546051 5 1 -0.000238717 0.000115694 0.000220498 6 1 0.000002940 -0.000239341 -0.000127230 7 6 -0.020321677 0.001267259 -0.002931895 8 1 -0.001541393 0.000908648 -0.000843443 9 6 0.020523300 -0.000263897 0.001705562 10 1 0.001697169 0.001099523 0.000255125 11 6 0.001787769 -0.000981266 0.001295760 12 1 0.000276671 0.000072960 0.000170362 13 6 -0.002529986 -0.000493856 0.000291736 14 1 0.000438916 -0.000086957 0.000276767 15 1 -0.000431193 0.000110902 0.000467415 16 1 0.000174051 -0.000102657 -0.000243152 ------------------------------------------------------------------- Cartesian Forces: Max 0.020523300 RMS 0.004264484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022349403 RMS 0.002514564 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 52 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813138 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09222 0.00021 0.00000 0.00048 0.00048 2.09270 R2 2.09047 0.00014 0.00000 0.00032 0.00032 2.09080 R3 2.90571 0.00346 0.00000 0.00775 0.00775 2.91346 R4 2.90433 0.00167 0.00000 0.00374 0.00374 2.90807 R5 2.08999 0.00015 0.00000 0.00034 0.00034 2.09034 R6 2.09346 0.00019 0.00000 0.00041 0.00041 2.09388 R7 2.90992 0.00168 0.00000 0.00376 0.00376 2.91368 R8 2.04851 0.00177 0.00000 0.00396 0.00396 2.05247 R9 2.49695 0.02235 0.00000 0.05000 0.05000 2.54695 R10 2.83185 0.00156 0.00000 0.00350 0.00350 2.83535 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83135 0.00160 0.00000 0.00358 0.00358 2.83493 R13 2.09995 0.00015 0.00000 0.00033 0.00033 2.10028 R14 2.08902 0.00022 0.00000 0.00049 0.00049 2.08951 R15 2.09810 0.00019 0.00000 0.00042 0.00042 2.09852 R16 2.09305 0.00019 0.00000 0.00041 0.00041 2.09346 A1 1.84869 0.00028 0.00000 0.00063 0.00063 1.84932 A2 1.90214 -0.00026 0.00000 -0.00059 -0.00059 1.90155 A3 1.89971 -0.00066 0.00000 -0.00147 -0.00147 1.89824 A4 1.91137 -0.00084 0.00000 -0.00188 -0.00188 1.90950 A5 1.90136 -0.00064 0.00000 -0.00144 -0.00143 1.89993 A6 1.99491 0.00200 0.00000 0.00447 0.00447 1.99938 A7 1.91089 -0.00101 0.00000 -0.00225 -0.00225 1.90864 A8 1.89398 -0.00023 0.00000 -0.00051 -0.00051 1.89347 A9 2.01381 0.00221 0.00000 0.00494 0.00493 2.01874 A10 1.84601 0.00032 0.00000 0.00072 0.00071 1.84672 A11 1.90047 -0.00069 0.00000 -0.00154 -0.00154 1.89894 A12 1.89127 -0.00074 0.00000 -0.00165 -0.00165 1.88962 A13 2.14400 0.00169 0.00000 0.00377 0.00377 2.14777 A14 2.03193 0.00001 0.00000 0.00001 0.00001 2.03194 A15 2.10726 -0.00169 0.00000 -0.00379 -0.00378 2.10348 A16 2.14843 0.00163 0.00000 0.00365 0.00365 2.15208 A17 2.09390 -0.00157 0.00000 -0.00352 -0.00351 2.09038 A18 2.04085 -0.00006 0.00000 -0.00013 -0.00013 2.04072 A19 1.94417 -0.00045 0.00000 -0.00100 -0.00100 1.94317 A20 1.90960 -0.00030 0.00000 -0.00067 -0.00067 1.90893 A21 1.91833 0.00055 0.00000 0.00123 0.00123 1.91956 A22 1.89567 0.00055 0.00000 0.00123 0.00123 1.89689 A23 1.94321 -0.00025 0.00000 -0.00056 -0.00056 1.94265 A24 1.85015 -0.00009 0.00000 -0.00020 -0.00020 1.84995 A25 1.97442 -0.00054 0.00000 -0.00122 -0.00122 1.97320 A26 1.91464 -0.00035 0.00000 -0.00078 -0.00078 1.91386 A27 1.90115 0.00066 0.00000 0.00148 0.00148 1.90262 A28 1.89659 0.00051 0.00000 0.00114 0.00114 1.89772 A29 1.92509 -0.00014 0.00000 -0.00032 -0.00032 1.92477 A30 1.84770 -0.00011 0.00000 -0.00025 -0.00025 1.84745 D1 2.13202 -0.00004 0.00000 -0.00008 -0.00008 2.13195 D2 0.12501 0.00025 0.00000 0.00055 0.00055 0.12557 D3 -2.00041 -0.00014 0.00000 -0.00030 -0.00030 -2.00071 D4 0.11706 0.00024 0.00000 0.00053 0.00053 0.11758 D5 -1.88995 0.00052 0.00000 0.00116 0.00116 -1.88880 D6 2.26781 0.00014 0.00000 0.00030 0.00030 2.26811 D7 -2.02161 0.00030 0.00000 0.00066 0.00066 -2.02095 D8 2.25457 0.00058 0.00000 0.00129 0.00130 2.25586 D9 0.12914 0.00020 0.00000 0.00044 0.00044 0.12958 D10 1.37578 -0.00011 0.00000 -0.00026 -0.00026 1.37552 D11 -2.81126 0.00009 0.00000 0.00020 0.00020 -2.81106 D12 -0.78643 0.00012 0.00000 0.00028 0.00028 -0.78616 D13 -2.89921 -0.00048 0.00000 -0.00107 -0.00107 -2.90028 D14 -0.80306 -0.00027 0.00000 -0.00061 -0.00061 -0.80368 D15 1.22176 -0.00024 0.00000 -0.00054 -0.00054 1.22123 D16 -0.75510 -0.00066 0.00000 -0.00147 -0.00147 -0.75657 D17 1.34104 -0.00045 0.00000 -0.00101 -0.00101 1.34003 D18 -2.91731 -0.00042 0.00000 -0.00094 -0.00094 -2.91825 D19 0.54918 0.00077 0.00000 0.00171 0.00171 0.55089 D20 -1.57150 0.00074 0.00000 0.00165 0.00165 -1.56985 D21 2.69666 0.00069 0.00000 0.00155 0.00155 2.69821 D22 2.70543 0.00049 0.00000 0.00109 0.00109 2.70652 D23 0.58476 0.00046 0.00000 0.00102 0.00102 0.58578 D24 -1.43027 0.00041 0.00000 0.00092 0.00092 -1.42934 D25 -1.57770 0.00011 0.00000 0.00025 0.00026 -1.57744 D26 2.58481 0.00008 0.00000 0.00019 0.00019 2.58500 D27 0.56979 0.00004 0.00000 0.00009 0.00009 0.56988 D28 -0.02249 0.00007 0.00000 0.00015 0.00015 -0.02233 D29 3.11648 0.00058 0.00000 0.00131 0.00131 3.11779 D30 3.11989 -0.00022 0.00000 -0.00050 -0.00050 3.11939 D31 -0.02433 0.00029 0.00000 0.00065 0.00065 -0.02368 D32 2.50012 0.00030 0.00000 0.00068 0.00068 2.50080 D33 -1.65225 -0.00014 0.00000 -0.00032 -0.00032 -1.65257 D34 0.36595 -0.00007 0.00000 -0.00015 -0.00015 0.36580 D35 -0.64220 0.00058 0.00000 0.00129 0.00129 -0.64091 D36 1.48861 0.00013 0.00000 0.00030 0.00030 1.48890 D37 -2.77638 0.00021 0.00000 0.00047 0.00047 -2.77591 D38 0.74088 -0.00107 0.00000 -0.00240 -0.00240 0.73849 D39 -1.36346 -0.00078 0.00000 -0.00175 -0.00174 -1.36521 D40 2.88894 -0.00086 0.00000 -0.00193 -0.00193 2.88701 D41 -2.40318 -0.00059 0.00000 -0.00131 -0.00131 -2.40449 D42 1.77566 -0.00029 0.00000 -0.00066 -0.00066 1.77500 D43 -0.25512 -0.00038 0.00000 -0.00084 -0.00084 -0.25596 Item Value Threshold Converged? Maximum Force 0.022349 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.033784 0.001800 NO RMS Displacement 0.008129 0.001200 NO Predicted change in Energy=-2.028970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684766 -1.280966 -0.078387 2 1 0 1.070013 -1.504343 -1.092313 3 1 0 1.003158 -2.125929 0.560978 4 6 0 -0.855261 -1.228267 -0.128283 5 1 0 -1.270622 -1.968731 0.580782 6 1 0 -1.185608 -1.555198 -1.134127 7 6 0 -0.625948 1.294686 -0.278746 8 1 0 -1.143920 2.159135 -0.683828 9 6 0 0.715518 1.226963 -0.167317 10 1 0 1.381239 2.020493 -0.491354 11 6 0 1.352591 0.008124 0.431936 12 1 0 1.253628 0.061800 1.537640 13 6 0 -1.486184 0.147886 0.164030 14 1 0 -1.679168 0.246582 1.253158 15 1 0 -2.478702 0.201111 -0.325177 16 1 0 2.438245 -0.021010 0.224268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107411 0.000000 3 H 1.106401 1.767543 0.000000 4 C 1.541736 2.170772 2.175913 0.000000 5 H 2.175102 2.914357 2.279294 1.106158 0.000000 6 H 2.165199 2.256581 2.826625 1.108032 1.766111 7 C 2.896912 3.372349 3.880686 2.537817 3.435736 8 H 3.942708 4.299934 4.951894 3.444771 4.319094 9 C 2.509693 2.905394 3.443114 2.914965 3.836256 10 H 3.399301 3.589218 4.294550 3.960833 4.908743 11 C 1.538887 2.165812 2.166319 2.591740 3.288063 12 H 2.176733 3.066459 2.408892 2.981104 3.377939 13 C 2.610251 3.292780 3.394794 1.541852 2.167998 14 H 3.113615 4.015591 3.647300 2.182288 2.350875 15 H 3.502140 4.011290 4.280623 2.171969 2.643564 16 H 2.180316 2.409507 2.569734 3.525471 4.204333 6 7 8 9 10 6 H 0.000000 7 C 3.027661 0.000000 8 H 3.741761 1.086121 0.000000 9 C 3.505626 1.347788 2.143184 0.000000 10 H 4.448306 2.144947 2.536276 1.085300 0.000000 11 C 3.367340 2.464737 3.479130 1.500178 2.214252 12 H 3.962687 2.889995 3.883551 2.134021 2.823044 13 C 2.162418 1.500402 2.209328 2.474204 3.486875 14 H 3.031360 2.134133 2.774214 2.951850 3.944132 15 H 2.326180 2.151920 2.396692 3.358621 4.270470 16 H 4.163085 3.372441 4.290638 2.162999 2.407719 11 12 13 14 15 11 C 0.000000 12 H 1.111420 0.000000 13 C 2.854812 3.066069 0.000000 14 H 3.150052 2.952349 1.110488 0.000000 15 H 3.910150 4.173701 1.107813 1.769877 0.000000 16 H 1.105721 1.770627 3.928523 4.252447 4.952534 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 0.746168 -1.222778 -0.203385 2 1 0 1.056437 -1.382128 -1.254431 3 1 0 1.132693 -2.091151 0.362876 4 6 0 -0.793879 -1.209378 -0.132496 5 1 0 -1.135676 -1.997017 0.564917 6 1 0 -1.193833 -1.491959 -1.126438 7 6 0 -0.635127 1.323289 -0.162614 8 1 0 -1.202803 2.193407 -0.479312 9 6 0 0.712145 1.286272 -0.157883 10 1 0 1.332198 2.113490 -0.488214 11 6 0 1.421792 0.055434 0.323755 12 1 0 1.407909 0.048341 1.435066 13 6 0 -1.431683 0.131908 0.281587 14 1 0 -1.541604 0.168072 1.386029 15 1 0 -2.460203 0.183741 -0.126715 16 1 0 2.488390 0.066726 0.032446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5983112 4.5727807 2.5559894 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 146.2432754105 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000383 -0.000058 -0.010443 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.152226912877E-02 A.U. after 10 cycles NFock= 9 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 -0.000647539 0.000242819 0.000679770 2 1 -0.000156194 0.000417425 -0.000023230 3 1 -0.000004207 -0.000135506 -0.000362590 4 6 0.000524670 0.000344049 -0.000273469 5 1 -0.000085849 0.000254308 0.000080608 6 1 0.000284360 -0.000153570 0.000102233 7 6 0.012744399 -0.001396881 0.000301447 8 1 0.001000613 -0.000766449 0.000067885 9 6 -0.012703982 0.000406495 -0.000590873 10 1 -0.001108210 -0.000283986 0.000718402 11 6 -0.001438222 0.000470127 -0.000212056 12 1 0.000149214 0.000176259 -0.000119930 13 6 0.001069643 0.000571693 -0.000536026 14 1 0.000628577 -0.000004509 0.000018209 15 1 -0.000071662 0.000014105 0.000471468 16 1 -0.000185611 -0.000156378 -0.000321849 ------------------------------------------------------------------- Cartesian Forces: Max 0.012744399 RMS 0.002648438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013945823 RMS 0.001572739 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 53 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00819788 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09270 -0.00012 0.00000 -0.00042 -0.00042 2.09228 R2 2.09080 -0.00011 0.00000 -0.00038 -0.00038 2.09041 R3 2.91346 -0.00216 0.00000 -0.00774 -0.00775 2.90571 R4 2.90807 -0.00103 0.00000 -0.00369 -0.00369 2.90438 R5 2.09034 -0.00009 0.00000 -0.00031 -0.00031 2.09003 R6 2.09388 -0.00013 0.00000 -0.00047 -0.00047 2.09340 R7 2.91368 -0.00106 0.00000 -0.00379 -0.00379 2.90988 R8 2.05247 -0.00111 0.00000 -0.00399 -0.00399 2.04848 R9 2.54695 -0.01395 0.00000 -0.05000 -0.05000 2.49695 R10 2.83535 -0.00098 0.00000 -0.00350 -0.00350 2.83185 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83493 -0.00098 0.00000 -0.00351 -0.00351 2.83141 R13 2.10028 -0.00012 0.00000 -0.00044 -0.00044 2.09984 R14 2.08951 -0.00012 0.00000 -0.00042 -0.00042 2.08909 R15 2.09852 -0.00009 0.00000 -0.00033 -0.00033 2.09819 R16 2.09346 -0.00014 0.00000 -0.00051 -0.00051 2.09295 A1 1.84932 -0.00016 0.00000 -0.00057 -0.00057 1.84875 A2 1.90155 0.00013 0.00000 0.00045 0.00045 1.90200 A3 1.89824 0.00031 0.00000 0.00112 0.00111 1.89935 A4 1.90950 0.00055 0.00000 0.00196 0.00196 1.91145 A5 1.89993 0.00047 0.00000 0.00170 0.00171 1.90163 A6 1.99938 -0.00123 0.00000 -0.00439 -0.00440 1.99498 A7 1.90864 0.00064 0.00000 0.00228 0.00229 1.91093 A8 1.89347 0.00016 0.00000 0.00057 0.00057 1.89404 A9 2.01874 -0.00145 0.00000 -0.00519 -0.00520 2.01355 A10 1.84672 -0.00018 0.00000 -0.00064 -0.00064 1.84608 A11 1.89894 0.00037 0.00000 0.00131 0.00131 1.90025 A12 1.88962 0.00056 0.00000 0.00200 0.00200 1.89162 A13 2.14777 -0.00102 0.00000 -0.00367 -0.00367 2.14410 A14 2.03194 0.00004 0.00000 0.00013 0.00013 2.03207 A15 2.10348 0.00099 0.00000 0.00354 0.00354 2.10702 A16 2.15208 -0.00102 0.00000 -0.00366 -0.00366 2.14842 A17 2.09038 0.00100 0.00000 0.00358 0.00358 2.09397 A18 2.04072 0.00002 0.00000 0.00007 0.00007 2.04079 A19 1.94317 0.00025 0.00000 0.00089 0.00089 1.94405 A20 1.90893 0.00028 0.00000 0.00102 0.00102 1.90995 A21 1.91956 -0.00044 0.00000 -0.00156 -0.00156 1.91800 A22 1.89689 -0.00026 0.00000 -0.00095 -0.00095 1.89595 A23 1.94265 0.00007 0.00000 0.00025 0.00025 1.94290 A24 1.84995 0.00010 0.00000 0.00035 0.00035 1.85030 A25 1.97320 0.00031 0.00000 0.00109 0.00110 1.97430 A26 1.91386 0.00015 0.00000 0.00054 0.00054 1.91440 A27 1.90262 -0.00033 0.00000 -0.00120 -0.00120 1.90142 A28 1.89772 -0.00044 0.00000 -0.00157 -0.00157 1.89615 A29 1.92477 0.00021 0.00000 0.00076 0.00077 1.92554 A30 1.84745 0.00009 0.00000 0.00034 0.00034 1.84778 D1 2.13195 0.00042 0.00000 0.00149 0.00149 2.13344 D2 0.12557 0.00020 0.00000 0.00072 0.00072 0.12629 D3 -2.00071 0.00035 0.00000 0.00126 0.00125 -1.99946 D4 0.11758 0.00024 0.00000 0.00085 0.00085 0.11843 D5 -1.88880 0.00002 0.00000 0.00008 0.00008 -1.88872 D6 2.26811 0.00017 0.00000 0.00061 0.00061 2.26872 D7 -2.02095 0.00007 0.00000 0.00024 0.00024 -2.02070 D8 2.25586 -0.00015 0.00000 -0.00053 -0.00053 2.25533 D9 0.12958 0.00000 0.00000 0.00001 0.00000 0.12959 D10 1.37552 -0.00014 0.00000 -0.00051 -0.00051 1.37501 D11 -2.81106 -0.00013 0.00000 -0.00046 -0.00046 -2.81152 D12 -0.78616 -0.00009 0.00000 -0.00034 -0.00034 -0.78649 D13 -2.90028 0.00009 0.00000 0.00033 0.00032 -2.89995 D14 -0.80368 0.00010 0.00000 0.00038 0.00038 -0.80330 D15 1.22123 0.00014 0.00000 0.00050 0.00050 1.22173 D16 -0.75657 0.00030 0.00000 0.00109 0.00109 -0.75548 D17 1.34003 0.00032 0.00000 0.00114 0.00114 1.34117 D18 -2.91825 0.00035 0.00000 0.00126 0.00126 -2.91699 D19 0.55089 -0.00034 0.00000 -0.00121 -0.00121 0.54968 D20 -1.56985 -0.00009 0.00000 -0.00033 -0.00033 -1.57018 D21 2.69821 -0.00010 0.00000 -0.00035 -0.00035 2.69786 D22 2.70652 -0.00025 0.00000 -0.00090 -0.00091 2.70561 D23 0.58578 -0.00001 0.00000 -0.00002 -0.00003 0.58575 D24 -1.42934 -0.00001 0.00000 -0.00005 -0.00005 -1.42939 D25 -1.57744 0.00002 0.00000 0.00007 0.00007 -1.57737 D26 2.58500 0.00027 0.00000 0.00096 0.00096 2.58596 D27 0.56988 0.00026 0.00000 0.00093 0.00093 0.57081 D28 -0.02233 0.00007 0.00000 0.00026 0.00026 -0.02207 D29 3.11779 -0.00026 0.00000 -0.00094 -0.00094 3.11685 D30 3.11939 0.00066 0.00000 0.00236 0.00236 3.12175 D31 -0.02368 0.00032 0.00000 0.00116 0.00116 -0.02252 D32 2.50080 -0.00030 0.00000 -0.00107 -0.00106 2.49973 D33 -1.65257 -0.00022 0.00000 -0.00077 -0.00077 -1.65335 D34 0.36580 -0.00024 0.00000 -0.00085 -0.00085 0.36496 D35 -0.64091 -0.00085 0.00000 -0.00303 -0.00303 -0.64394 D36 1.48890 -0.00076 0.00000 -0.00274 -0.00274 1.48616 D37 -2.77591 -0.00078 0.00000 -0.00281 -0.00281 -2.77872 D38 0.73849 0.00044 0.00000 0.00157 0.00157 0.74006 D39 -1.36521 0.00010 0.00000 0.00037 0.00037 -1.36484 D40 2.88701 0.00010 0.00000 0.00037 0.00037 2.88738 D41 -2.40449 0.00012 0.00000 0.00043 0.00043 -2.40405 D42 1.77500 -0.00021 0.00000 -0.00077 -0.00077 1.77424 D43 -0.25596 -0.00021 0.00000 -0.00076 -0.00076 -0.25672 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.033722 0.001800 NO RMS Displacement 0.008200 0.001200 NO Predicted change in Energy=-3.383013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682537 -1.281363 -0.078826 2 1 0 1.068089 -1.503702 -1.092621 3 1 0 1.003333 -2.125683 0.559835 4 6 0 -0.853422 -1.229295 -0.128301 5 1 0 -1.270696 -1.968618 0.580576 6 1 0 -1.184378 -1.556060 -1.133722 7 6 0 -0.612963 1.290384 -0.277421 8 1 0 -1.126412 2.155178 -0.681869 9 6 0 0.702112 1.224303 -0.167297 10 1 0 1.363394 2.019042 -0.490465 11 6 0 1.343132 0.009334 0.430958 12 1 0 1.244073 0.063631 1.536386 13 6 0 -1.476582 0.148108 0.164192 14 1 0 -1.668108 0.248349 1.253259 15 1 0 -2.468943 0.204832 -0.324324 16 1 0 2.428577 -0.016102 0.222901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107188 0.000000 3 H 1.106198 1.766823 0.000000 4 C 1.537637 2.167353 2.173610 0.000000 5 H 2.173073 2.913014 2.279541 1.105994 0.000000 6 H 2.161859 2.253450 2.824656 1.107781 1.765353 7 C 2.886458 3.361161 3.870778 2.535515 3.433637 8 H 3.930111 4.286252 4.939981 3.440293 4.315123 9 C 2.507303 2.903820 3.441200 2.905399 3.827013 10 H 3.394950 3.586017 4.290864 3.949320 4.897652 11 C 1.536933 2.164767 2.165726 2.582986 3.281277 12 H 2.175601 3.065808 2.409295 2.973604 3.371598 13 C 2.600815 3.283810 3.387719 1.539844 2.167093 14 H 3.104835 4.007445 3.640531 2.180792 2.350613 15 H 3.492975 4.002495 4.274312 2.169114 2.641691 16 H 2.177288 2.407172 2.568107 3.516631 4.198198 6 7 8 9 10 6 H 0.000000 7 C 3.026881 0.000000 8 H 3.739093 1.084010 0.000000 9 C 3.496175 1.321331 2.115376 0.000000 10 H 4.436922 2.117148 2.500860 1.083209 0.000000 11 C 3.359611 2.443193 3.455673 1.498320 2.210963 12 H 3.956039 2.871132 3.861920 2.131529 2.818864 13 C 2.161979 1.498551 2.206076 2.452507 3.463299 14 H 3.031100 2.131232 2.770227 2.930599 3.919941 15 H 2.325075 2.150648 2.394593 3.334602 4.243321 16 H 4.155158 3.347863 4.262747 2.161374 2.405268 11 12 13 14 15 11 C 0.000000 12 H 1.111185 0.000000 13 C 2.835702 3.048281 0.000000 14 H 3.130635 2.931737 1.110314 0.000000 15 H 3.891091 4.155559 1.107541 1.769746 0.000000 16 H 1.105498 1.770494 3.909051 4.232541 4.932948 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 0.712172 -1.241387 -0.202820 2 1 0 1.018411 -1.408433 -1.253619 3 1 0 1.078590 -2.118338 0.363190 4 6 0 -0.822921 -1.188865 -0.131699 5 1 0 -1.186747 -1.965764 0.566356 6 1 0 -1.230732 -1.461628 -1.124911 7 6 0 -0.587696 1.335516 -0.163404 8 1 0 -1.128223 2.220069 -0.480382 9 6 0 0.731765 1.265439 -0.157984 10 1 0 1.368548 2.077300 -0.487727 11 6 0 1.413362 0.020987 0.323400 12 1 0 1.399328 0.015709 1.434483 13 6 0 -1.418108 0.169979 0.281111 14 1 0 -1.525464 0.211330 1.385449 15 1 0 -2.444782 0.251480 -0.126253 16 1 0 2.479631 0.008264 0.031793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6337301 4.6056671 2.5768495 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 146.5701044470 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000370 -0.000014 0.012896 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.131427395135E-02 A.U. after 10 cycles NFock= 9 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 0.000894287 -0.000851245 0.000466985 2 1 0.000120401 0.000314769 -0.000257045 3 1 0.000164273 -0.000297515 -0.000223918 4 6 -0.001015092 -0.000576157 -0.000498959 5 1 -0.000232490 0.000101553 0.000207543 6 1 -0.000006227 -0.000225748 -0.000130197 7 6 -0.020326756 0.001294951 -0.002868206 8 1 -0.001540595 0.000900898 -0.000862243 9 6 0.020523268 -0.000259237 0.001723714 10 1 0.001698618 0.001087112 0.000227986 11 6 0.001803929 -0.000980031 0.001249713 12 1 0.000261017 0.000068287 0.000171047 13 6 -0.002512615 -0.000502368 0.000287234 14 1 0.000411625 -0.000090027 0.000271141 15 1 -0.000422372 0.000113294 0.000448918 16 1 0.000178730 -0.000098536 -0.000213712 ------------------------------------------------------------------- Cartesian Forces: Max 0.020523268 RMS 0.004263467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022354199 RMS 0.002514798 Search for a local minimum. Step number 54 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 10 11 12 13 14 15 54 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813265 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09228 0.00021 0.00000 0.00048 0.00048 2.09276 R2 2.09041 0.00015 0.00000 0.00033 0.00033 2.09074 R3 2.90571 0.00347 0.00000 0.00775 0.00775 2.91346 R4 2.90438 0.00168 0.00000 0.00375 0.00375 2.90813 R5 2.09003 0.00015 0.00000 0.00034 0.00034 2.09037 R6 2.09340 0.00019 0.00000 0.00042 0.00042 2.09382 R7 2.90988 0.00168 0.00000 0.00376 0.00375 2.91364 R8 2.04848 0.00177 0.00000 0.00396 0.00396 2.05244 R9 2.49695 0.02235 0.00000 0.05000 0.05000 2.54696 R10 2.83185 0.00156 0.00000 0.00350 0.00350 2.83535 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83141 0.00160 0.00000 0.00357 0.00357 2.83499 R13 2.09984 0.00015 0.00000 0.00034 0.00034 2.10017 R14 2.08909 0.00022 0.00000 0.00049 0.00049 2.08958 R15 2.09819 0.00019 0.00000 0.00042 0.00042 2.09861 R16 2.09295 0.00019 0.00000 0.00042 0.00042 2.09337 A1 1.84875 0.00028 0.00000 0.00063 0.00062 1.84937 A2 1.90200 -0.00026 0.00000 -0.00058 -0.00058 1.90142 A3 1.89935 -0.00065 0.00000 -0.00145 -0.00145 1.89790 A4 1.91145 -0.00084 0.00000 -0.00188 -0.00188 1.90958 A5 1.90163 -0.00065 0.00000 -0.00145 -0.00144 1.90019 A6 1.99498 0.00200 0.00000 0.00447 0.00447 1.99945 A7 1.91093 -0.00101 0.00000 -0.00225 -0.00225 1.90868 A8 1.89404 -0.00023 0.00000 -0.00051 -0.00051 1.89353 A9 2.01355 0.00221 0.00000 0.00494 0.00494 2.01849 A10 1.84608 0.00032 0.00000 0.00071 0.00071 1.84679 A11 1.90025 -0.00068 0.00000 -0.00153 -0.00152 1.89872 A12 1.89162 -0.00075 0.00000 -0.00167 -0.00167 1.88995 A13 2.14410 0.00169 0.00000 0.00377 0.00377 2.14786 A14 2.03207 0.00000 0.00000 0.00000 0.00000 2.03207 A15 2.10702 -0.00169 0.00000 -0.00377 -0.00377 2.10325 A16 2.14842 0.00163 0.00000 0.00366 0.00365 2.15208 A17 2.09397 -0.00158 0.00000 -0.00353 -0.00352 2.09045 A18 2.04079 -0.00006 0.00000 -0.00013 -0.00013 2.04066 A19 1.94405 -0.00045 0.00000 -0.00100 -0.00100 1.94306 A20 1.90995 -0.00030 0.00000 -0.00068 -0.00068 1.90927 A21 1.91800 0.00056 0.00000 0.00124 0.00124 1.91924 A22 1.89595 0.00054 0.00000 0.00122 0.00122 1.89717 A23 1.94290 -0.00024 0.00000 -0.00054 -0.00054 1.94236 A24 1.85030 -0.00009 0.00000 -0.00021 -0.00021 1.85010 A25 1.97430 -0.00054 0.00000 -0.00122 -0.00122 1.97308 A26 1.91440 -0.00035 0.00000 -0.00078 -0.00078 1.91362 A27 1.90142 0.00066 0.00000 0.00148 0.00148 1.90290 A28 1.89615 0.00051 0.00000 0.00115 0.00115 1.89730 A29 1.92554 -0.00015 0.00000 -0.00033 -0.00033 1.92521 A30 1.84778 -0.00011 0.00000 -0.00026 -0.00026 1.84753 D1 2.13344 -0.00005 0.00000 -0.00012 -0.00011 2.13332 D2 0.12629 0.00023 0.00000 0.00052 0.00052 0.12681 D3 -1.99946 -0.00014 0.00000 -0.00031 -0.00031 -1.99977 D4 0.11843 0.00022 0.00000 0.00049 0.00049 0.11893 D5 -1.88872 0.00051 0.00000 0.00113 0.00113 -1.88759 D6 2.26872 0.00013 0.00000 0.00030 0.00029 2.26902 D7 -2.02070 0.00029 0.00000 0.00064 0.00064 -2.02006 D8 2.25533 0.00057 0.00000 0.00128 0.00128 2.25661 D9 0.12959 0.00020 0.00000 0.00044 0.00044 0.13003 D10 1.37501 -0.00011 0.00000 -0.00024 -0.00024 1.37477 D11 -2.81152 0.00009 0.00000 0.00020 0.00020 -2.81132 D12 -0.78649 0.00012 0.00000 0.00027 0.00026 -0.78623 D13 -2.89995 -0.00047 0.00000 -0.00106 -0.00106 -2.90101 D14 -0.80330 -0.00028 0.00000 -0.00062 -0.00062 -0.80391 D15 1.22173 -0.00025 0.00000 -0.00055 -0.00055 1.22118 D16 -0.75548 -0.00066 0.00000 -0.00147 -0.00147 -0.75695 D17 1.34117 -0.00046 0.00000 -0.00103 -0.00102 1.34015 D18 -2.91699 -0.00043 0.00000 -0.00096 -0.00096 -2.91795 D19 0.54968 0.00076 0.00000 0.00170 0.00170 0.55137 D20 -1.57018 0.00072 0.00000 0.00161 0.00161 -1.56857 D21 2.69786 0.00068 0.00000 0.00152 0.00152 2.69938 D22 2.70561 0.00049 0.00000 0.00109 0.00109 2.70670 D23 0.58575 0.00045 0.00000 0.00100 0.00100 0.58675 D24 -1.42939 0.00041 0.00000 0.00091 0.00091 -1.42848 D25 -1.57737 0.00011 0.00000 0.00025 0.00025 -1.57712 D26 2.58596 0.00007 0.00000 0.00017 0.00017 2.58613 D27 0.57081 0.00003 0.00000 0.00007 0.00007 0.57089 D28 -0.02207 0.00008 0.00000 0.00017 0.00017 -0.02190 D29 3.11685 0.00060 0.00000 0.00133 0.00134 3.11818 D30 3.12175 -0.00024 0.00000 -0.00054 -0.00054 3.12121 D31 -0.02252 0.00028 0.00000 0.00062 0.00063 -0.02190 D32 2.49973 0.00029 0.00000 0.00066 0.00066 2.50039 D33 -1.65335 -0.00015 0.00000 -0.00032 -0.00032 -1.65367 D34 0.36496 -0.00007 0.00000 -0.00016 -0.00016 0.36480 D35 -0.64394 0.00059 0.00000 0.00133 0.00133 -0.64262 D36 1.48616 0.00015 0.00000 0.00035 0.00035 1.48651 D37 -2.77872 0.00023 0.00000 0.00052 0.00051 -2.77821 D38 0.74006 -0.00107 0.00000 -0.00239 -0.00239 0.73767 D39 -1.36484 -0.00077 0.00000 -0.00172 -0.00172 -1.36656 D40 2.88738 -0.00085 0.00000 -0.00189 -0.00189 2.88549 D41 -2.40405 -0.00058 0.00000 -0.00129 -0.00129 -2.40534 D42 1.77424 -0.00028 0.00000 -0.00062 -0.00062 1.77362 D43 -0.25672 -0.00035 0.00000 -0.00079 -0.00079 -0.25752 Item Value Threshold Converged? Maximum Force 0.022354 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.033784 0.001800 NO RMS Displacement 0.008131 0.001200 NO Predicted change in Energy=-2.052506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684625 -1.280892 -0.078416 2 1 0 1.069846 -1.503396 -1.092578 3 1 0 1.003175 -2.126265 0.560274 4 6 0 -0.855407 -1.228378 -0.128371 5 1 0 -1.270756 -1.968486 0.581099 6 1 0 -1.185750 -1.555752 -1.134039 7 6 0 -0.625916 1.294385 -0.279783 8 1 0 -1.143786 2.158662 -0.685320 9 6 0 0.715457 1.227004 -0.167007 10 1 0 1.381272 2.020892 -0.489977 11 6 0 1.352371 0.008096 0.432356 12 1 0 1.253677 0.061669 1.538031 13 6 0 -1.486126 0.147874 0.163800 14 1 0 -1.677757 0.246997 1.253176 15 1 0 -2.479160 0.201010 -0.324252 16 1 0 2.437979 -0.021082 0.224268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107441 0.000000 3 H 1.106370 1.767578 0.000000 4 C 1.541737 2.170698 2.175951 0.000000 5 H 2.175146 2.914776 2.279494 1.106175 0.000000 6 H 2.165223 2.256584 2.826230 1.108002 1.766147 7 C 2.896570 3.371027 3.880783 2.537700 3.435588 8 H 3.942329 4.298452 4.951924 3.444619 4.318946 9 C 2.509651 2.904713 3.443274 2.915135 3.836126 10 H 3.399482 3.588972 4.294752 3.961218 4.908726 11 C 1.538917 2.165607 2.166517 2.591827 3.287826 12 H 2.176969 3.066485 2.409525 2.981502 3.377870 13 C 2.610021 3.292138 3.394926 1.541831 2.167834 14 H 3.112626 4.014444 3.646901 2.182124 2.350682 15 H 3.502286 4.011330 4.280801 2.172117 2.643221 16 H 2.180135 2.408968 2.569699 3.525381 4.204096 6 7 8 9 10 6 H 0.000000 7 C 3.027614 0.000000 8 H 3.741656 1.086105 0.000000 9 C 3.506205 1.347791 2.143226 0.000000 10 H 4.449360 2.144947 2.536347 1.085300 0.000000 11 C 3.367681 2.464812 3.479214 1.500211 2.214245 12 H 3.963182 2.890831 3.884391 2.134208 2.822703 13 C 2.162627 1.500404 2.209405 2.474050 3.486774 14 H 3.031629 2.133859 2.774411 2.950391 3.942454 15 H 2.326989 2.152199 2.397082 3.359014 4.271109 16 H 4.163126 3.372236 4.290417 2.162845 2.407579 11 12 13 14 15 11 C 0.000000 12 H 1.111363 0.000000 13 C 2.854598 3.066344 0.000000 14 H 3.148412 2.951067 1.110535 0.000000 15 H 3.910282 4.173918 1.107761 1.769927 0.000000 16 H 1.105756 1.770704 3.928206 4.250859 4.952621 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 0.742343 -1.224894 -0.203642 2 1 0 1.051782 -1.384200 -1.254972 3 1 0 1.126523 -2.094844 0.361731 4 6 0 -0.797644 -1.207049 -0.132399 5 1 0 -1.141580 -1.993383 0.565461 6 1 0 -1.198690 -1.488790 -1.126106 7 6 0 -0.631174 1.324997 -0.163307 8 1 0 -1.196247 2.196701 -0.480243 9 6 0 0.715987 1.284195 -0.157580 10 1 0 1.338604 2.109877 -0.486935 11 6 0 1.421912 0.051108 0.323873 12 1 0 1.408579 0.043863 1.435132 13 6 0 -1.431107 0.136225 0.281825 14 1 0 -1.539256 0.173068 1.386467 15 1 0 -2.460000 0.191025 -0.125007 16 1 0 2.488381 0.059193 0.031856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984375 4.5728752 2.5562137 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 146.2447273432 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.000383 -0.000056 -0.011391 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.153141883828E-02 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000647605 0.000256867 0.000641675 2 1 -0.000157397 0.000398178 -0.000018333 3 1 -0.000001588 -0.000125848 -0.000350361 4 6 0.000526459 0.000338043 -0.000229235 5 1 -0.000079671 0.000240832 0.000068366 6 1 0.000275610 -0.000140811 0.000099432 7 6 0.012735277 -0.001361553 0.000396487 8 1 0.001000785 -0.000772570 0.000052585 9 6 -0.012702551 0.000401907 -0.000606042 10 1 -0.001107137 -0.000297151 0.000689102 11 6 -0.001422157 0.000468939 -0.000257168 12 1 0.000133992 0.000171321 -0.000119186 13 6 0.001087898 0.000565088 -0.000538868 14 1 0.000602108 -0.000007184 0.000012239 15 1 -0.000062797 0.000016313 0.000452888 16 1 -0.000181226 -0.000152372 -0.000293582 ------------------------------------------------------------------- Cartesian Forces: Max 0.012735277 RMS 0.002646490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013940396 RMS 0.001571605 Search for a local minimum. Step number 55 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 10 11 12 13 14 15 55 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00819518 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09276 -0.00012 0.00000 -0.00042 -0.00042 2.09234 R2 2.09074 -0.00011 0.00000 -0.00038 -0.00038 2.09035 R3 2.91346 -0.00216 0.00000 -0.00775 -0.00775 2.90571 R4 2.90813 -0.00103 0.00000 -0.00370 -0.00370 2.90443 R5 2.09037 -0.00009 0.00000 -0.00031 -0.00031 2.09005 R6 2.09382 -0.00013 0.00000 -0.00047 -0.00047 2.09335 R7 2.91364 -0.00106 0.00000 -0.00379 -0.00379 2.90985 R8 2.05244 -0.00111 0.00000 -0.00399 -0.00399 2.04845 R9 2.54696 -0.01394 0.00000 -0.05000 -0.05000 2.49696 R10 2.83535 -0.00098 0.00000 -0.00350 -0.00350 2.83185 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83499 -0.00098 0.00000 -0.00352 -0.00351 2.83147 R13 2.10017 -0.00012 0.00000 -0.00044 -0.00044 2.09973 R14 2.08958 -0.00012 0.00000 -0.00043 -0.00043 2.08915 R15 2.09861 -0.00009 0.00000 -0.00033 -0.00033 2.09828 R16 2.09337 -0.00014 0.00000 -0.00051 -0.00051 2.09285 A1 1.84937 -0.00016 0.00000 -0.00057 -0.00058 1.84880 A2 1.90142 0.00013 0.00000 0.00045 0.00046 1.90188 A3 1.89790 0.00031 0.00000 0.00113 0.00113 1.89903 A4 1.90958 0.00054 0.00000 0.00195 0.00196 1.91153 A5 1.90019 0.00047 0.00000 0.00169 0.00170 1.90188 A6 1.99945 -0.00123 0.00000 -0.00440 -0.00440 1.99505 A7 1.90868 0.00064 0.00000 0.00229 0.00229 1.91098 A8 1.89353 0.00016 0.00000 0.00056 0.00056 1.89409 A9 2.01849 -0.00145 0.00000 -0.00518 -0.00519 2.01330 A10 1.84679 -0.00018 0.00000 -0.00064 -0.00064 1.84615 A11 1.89872 0.00037 0.00000 0.00133 0.00133 1.90005 A12 1.88995 0.00055 0.00000 0.00198 0.00198 1.89193 A13 2.14786 -0.00102 0.00000 -0.00367 -0.00368 2.14419 A14 2.03207 0.00004 0.00000 0.00013 0.00013 2.03220 A15 2.10325 0.00099 0.00000 0.00354 0.00354 2.10680 A16 2.15208 -0.00102 0.00000 -0.00366 -0.00366 2.14841 A17 2.09045 0.00100 0.00000 0.00358 0.00359 2.09403 A18 2.04066 0.00002 0.00000 0.00008 0.00007 2.04074 A19 1.94306 0.00025 0.00000 0.00089 0.00089 1.94394 A20 1.90927 0.00028 0.00000 0.00100 0.00100 1.91027 A21 1.91924 -0.00043 0.00000 -0.00154 -0.00154 1.91770 A22 1.89717 -0.00027 0.00000 -0.00096 -0.00096 1.89621 A23 1.94236 0.00008 0.00000 0.00027 0.00027 1.94263 A24 1.85010 0.00009 0.00000 0.00034 0.00034 1.85043 A25 1.97308 0.00031 0.00000 0.00110 0.00110 1.97418 A26 1.91362 0.00015 0.00000 0.00054 0.00054 1.91416 A27 1.90290 -0.00034 0.00000 -0.00121 -0.00121 1.90169 A28 1.89730 -0.00043 0.00000 -0.00155 -0.00156 1.89575 A29 1.92521 0.00021 0.00000 0.00075 0.00075 1.92596 A30 1.84753 0.00009 0.00000 0.00033 0.00033 1.84786 D1 2.13332 0.00040 0.00000 0.00144 0.00144 2.13476 D2 0.12681 0.00019 0.00000 0.00067 0.00067 0.12748 D3 -1.99977 0.00034 0.00000 0.00123 0.00123 -1.99854 D4 0.11893 0.00022 0.00000 0.00080 0.00080 0.11973 D5 -1.88759 0.00001 0.00000 0.00004 0.00003 -1.88755 D6 2.26902 0.00017 0.00000 0.00060 0.00059 2.26961 D7 -2.02006 0.00006 0.00000 0.00021 0.00021 -2.01985 D8 2.25661 -0.00016 0.00000 -0.00056 -0.00056 2.25605 D9 0.13003 0.00000 0.00000 0.00001 0.00000 0.13003 D10 1.37477 -0.00014 0.00000 -0.00049 -0.00049 1.37428 D11 -2.81132 -0.00013 0.00000 -0.00046 -0.00046 -2.81178 D12 -0.78623 -0.00010 0.00000 -0.00036 -0.00036 -0.78658 D13 -2.90101 0.00010 0.00000 0.00034 0.00034 -2.90067 D14 -0.80391 0.00010 0.00000 0.00037 0.00037 -0.80355 D15 1.22118 0.00013 0.00000 0.00047 0.00047 1.22165 D16 -0.75695 0.00031 0.00000 0.00110 0.00110 -0.75585 D17 1.34015 0.00031 0.00000 0.00113 0.00113 1.34127 D18 -2.91795 0.00034 0.00000 0.00123 0.00123 -2.91672 D19 0.55137 -0.00035 0.00000 -0.00124 -0.00124 0.55013 D20 -1.56857 -0.00011 0.00000 -0.00039 -0.00039 -1.56896 D21 2.69938 -0.00011 0.00000 -0.00041 -0.00041 2.69897 D22 2.70670 -0.00025 0.00000 -0.00091 -0.00091 2.70579 D23 0.58675 -0.00001 0.00000 -0.00005 -0.00005 0.58670 D24 -1.42848 -0.00002 0.00000 -0.00007 -0.00007 -1.42856 D25 -1.57712 0.00002 0.00000 0.00007 0.00007 -1.57705 D26 2.58613 0.00026 0.00000 0.00092 0.00092 2.58704 D27 0.57089 0.00025 0.00000 0.00090 0.00090 0.57179 D28 -0.02190 0.00008 0.00000 0.00029 0.00029 -0.02162 D29 3.11818 -0.00025 0.00000 -0.00090 -0.00090 3.11729 D30 3.12121 0.00064 0.00000 0.00230 0.00230 3.12351 D31 -0.02190 0.00031 0.00000 0.00112 0.00112 -0.02078 D32 2.50039 -0.00030 0.00000 -0.00109 -0.00109 2.49930 D33 -1.65367 -0.00022 0.00000 -0.00078 -0.00078 -1.65445 D34 0.36480 -0.00024 0.00000 -0.00086 -0.00086 0.36394 D35 -0.64262 -0.00083 0.00000 -0.00298 -0.00299 -0.64560 D36 1.48651 -0.00074 0.00000 -0.00267 -0.00267 1.48383 D37 -2.77821 -0.00077 0.00000 -0.00275 -0.00275 -2.78096 D38 0.73767 0.00044 0.00000 0.00158 0.00158 0.73925 D39 -1.36656 0.00011 0.00000 0.00040 0.00041 -1.36616 D40 2.88549 0.00012 0.00000 0.00042 0.00042 2.88591 D41 -2.40534 0.00013 0.00000 0.00047 0.00047 -2.40487 D42 1.77362 -0.00020 0.00000 -0.00071 -0.00071 1.77291 D43 -0.25752 -0.00019 0.00000 -0.00069 -0.00069 -0.25821 Item Value Threshold Converged? Maximum Force 0.013940 0.000450 NO RMS Force 0.001572 0.000300 NO Maximum Displacement 0.033729 0.001800 NO RMS Displacement 0.008198 0.001200 NO Predicted change in Energy=-3.565601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682401 -1.281290 -0.078860 2 1 0 1.067916 -1.502780 -1.092887 3 1 0 1.003361 -2.126007 0.559140 4 6 0 -0.853562 -1.229401 -0.128375 5 1 0 -1.270822 -1.968387 0.580885 6 1 0 -1.184517 -1.556586 -1.133630 7 6 0 -0.612933 1.290097 -0.278410 8 1 0 -1.126279 2.154711 -0.683336 9 6 0 0.702053 1.224342 -0.166996 10 1 0 1.363423 2.019425 -0.489138 11 6 0 1.342921 0.009304 0.431359 12 1 0 1.244116 0.063497 1.536761 13 6 0 -1.476526 0.148100 0.163978 14 1 0 -1.666747 0.248747 1.253282 15 1 0 -2.469384 0.204740 -0.323424 16 1 0 2.428323 -0.016176 0.222911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107218 0.000000 3 H 1.106168 1.766854 0.000000 4 C 1.537636 2.167279 2.173647 0.000000 5 H 2.173119 2.913417 2.279743 1.106009 0.000000 6 H 2.161876 2.253444 2.824273 1.107754 1.765386 7 C 2.886129 3.359879 3.870873 2.535406 3.433500 8 H 3.929734 4.284794 4.940006 3.440141 4.314983 9 C 2.507259 2.903158 3.441352 2.905561 3.826889 10 H 3.395119 3.585772 4.291053 3.949689 4.897636 11 C 1.536959 2.164568 2.165914 2.583066 3.281048 12 H 2.175823 3.065831 2.409903 2.973973 3.371523 13 C 2.600593 3.283184 3.387853 1.539825 2.166943 14 H 3.103887 4.006337 3.640160 2.180635 2.350438 15 H 3.493113 4.002523 4.274489 2.169259 2.641364 16 H 2.177113 2.406662 2.568064 3.516544 4.197970 6 7 8 9 10 6 H 0.000000 7 C 3.026833 0.000000 8 H 3.738968 1.083996 0.000000 9 C 3.496725 1.321334 2.115417 0.000000 10 H 4.437930 2.117146 2.500926 1.083209 0.000000 11 C 3.359932 2.443269 3.455758 1.498352 2.210954 12 H 3.956503 2.871937 3.862742 2.131709 2.818537 13 C 2.162176 1.498552 2.206151 2.452355 3.463196 14 H 3.031357 2.130965 2.770432 2.929196 3.918323 15 H 2.325852 2.150915 2.394964 3.334976 4.243931 16 H 4.155199 3.347672 4.262538 2.161232 2.405140 11 12 13 14 15 11 C 0.000000 12 H 1.111131 0.000000 13 C 2.835495 3.048538 0.000000 14 H 3.129056 2.930496 1.110360 0.000000 15 H 3.891215 4.155758 1.107491 1.769792 0.000000 16 H 1.105531 1.770563 3.908747 4.231010 4.933033 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 0.706093 -1.244653 -0.203073 2 1 0 1.011210 -1.412204 -1.254149 3 1 0 1.068569 -2.123760 0.362072 4 6 0 -0.828721 -1.184976 -0.131600 5 1 0 -1.196033 -1.959874 0.566878 6 1 0 -1.238077 -1.456123 -1.124588 7 6 0 -0.581338 1.338124 -0.164069 8 1 0 -1.117647 2.225125 -0.481320 9 6 0 0.737786 1.261994 -0.157688 10 1 0 1.378528 2.071118 -0.486488 11 6 0 1.413404 0.014179 0.323515 12 1 0 1.399884 0.008763 1.434550 13 6 0 -1.417112 0.176766 0.281339 14 1 0 -1.522662 0.218917 1.385866 15 1 0 -2.443900 0.263069 -0.124609 16 1 0 2.479452 -0.003639 0.031243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6340432 4.6055777 2.5770713 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 146.5715520797 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000371 -0.000012 0.013782 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.132259836397E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.000894620 -0.000839394 0.000430451 2 1 0.000119405 0.000296375 -0.000252820 3 1 0.000166622 -0.000288465 -0.000212097 4 6 -0.001014736 -0.000581118 -0.000459361 5 1 -0.000226420 0.000089031 0.000196529 6 1 -0.000014918 -0.000213876 -0.000132500 7 6 -0.020331682 0.001320148 -0.002811398 8 1 -0.001539951 0.000894632 -0.000877406 9 6 0.020523673 -0.000255818 0.001738355 10 1 0.001700050 0.001075493 0.000202577 11 6 0.001818362 -0.000978337 0.001211003 12 1 0.000246294 0.000063591 0.000171561 13 6 -0.002496389 -0.000510616 0.000285528 14 1 0.000386056 -0.000092590 0.000265849 15 1 -0.000413959 0.000115180 0.000431109 16 1 0.000182975 -0.000094236 -0.000187378 ------------------------------------------------------------------- Cartesian Forces: Max 0.020523673 RMS 0.004262698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022358717 RMS 0.002515041 Search for a local minimum. Step number 56 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 10 11 12 13 14 15 56 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813374 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09234 0.00021 0.00000 0.00048 0.00048 2.09282 R2 2.09035 0.00015 0.00000 0.00033 0.00033 2.09068 R3 2.90571 0.00347 0.00000 0.00775 0.00775 2.91346 R4 2.90443 0.00168 0.00000 0.00375 0.00375 2.90818 R5 2.09005 0.00015 0.00000 0.00034 0.00034 2.09039 R6 2.09335 0.00019 0.00000 0.00042 0.00042 2.09377 R7 2.90985 0.00168 0.00000 0.00375 0.00375 2.91360 R8 2.04845 0.00177 0.00000 0.00396 0.00396 2.05241 R9 2.49696 0.02236 0.00000 0.05000 0.05000 2.54696 R10 2.83185 0.00157 0.00000 0.00350 0.00350 2.83536 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83147 0.00160 0.00000 0.00357 0.00357 2.83504 R13 2.09973 0.00015 0.00000 0.00034 0.00034 2.10007 R14 2.08915 0.00022 0.00000 0.00049 0.00049 2.08964 R15 2.09828 0.00019 0.00000 0.00042 0.00042 2.09869 R16 2.09285 0.00019 0.00000 0.00042 0.00042 2.09327 A1 1.84880 0.00028 0.00000 0.00062 0.00062 1.84942 A2 1.90188 -0.00026 0.00000 -0.00058 -0.00058 1.90129 A3 1.89903 -0.00065 0.00000 -0.00144 -0.00144 1.89758 A4 1.91153 -0.00084 0.00000 -0.00188 -0.00188 1.90966 A5 1.90188 -0.00065 0.00000 -0.00146 -0.00145 1.90043 A6 1.99505 0.00200 0.00000 0.00447 0.00447 1.99952 A7 1.91098 -0.00100 0.00000 -0.00225 -0.00224 1.90874 A8 1.89409 -0.00023 0.00000 -0.00052 -0.00052 1.89358 A9 2.01330 0.00221 0.00000 0.00494 0.00494 2.01824 A10 1.84615 0.00032 0.00000 0.00071 0.00071 1.84685 A11 1.90005 -0.00068 0.00000 -0.00151 -0.00151 1.89854 A12 1.89193 -0.00075 0.00000 -0.00168 -0.00168 1.89025 A13 2.14419 0.00168 0.00000 0.00376 0.00376 2.14795 A14 2.03220 0.00000 0.00000 0.00000 0.00000 2.03219 A15 2.10680 -0.00168 0.00000 -0.00376 -0.00376 2.10304 A16 2.14841 0.00164 0.00000 0.00366 0.00366 2.15207 A17 2.09403 -0.00158 0.00000 -0.00353 -0.00353 2.09050 A18 2.04074 -0.00005 0.00000 -0.00012 -0.00012 2.04061 A19 1.94394 -0.00044 0.00000 -0.00099 -0.00099 1.94295 A20 1.91027 -0.00031 0.00000 -0.00069 -0.00069 1.90959 A21 1.91770 0.00056 0.00000 0.00125 0.00125 1.91895 A22 1.89621 0.00054 0.00000 0.00121 0.00121 1.89742 A23 1.94263 -0.00024 0.00000 -0.00053 -0.00053 1.94209 A24 1.85043 -0.00010 0.00000 -0.00021 -0.00021 1.85022 A25 1.97418 -0.00054 0.00000 -0.00122 -0.00122 1.97297 A26 1.91416 -0.00035 0.00000 -0.00078 -0.00078 1.91338 A27 1.90169 0.00066 0.00000 0.00148 0.00148 1.90317 A28 1.89575 0.00052 0.00000 0.00116 0.00116 1.89691 A29 1.92596 -0.00015 0.00000 -0.00034 -0.00034 1.92562 A30 1.84786 -0.00012 0.00000 -0.00026 -0.00026 1.84760 D1 2.13476 -0.00007 0.00000 -0.00015 -0.00015 2.13462 D2 0.12748 0.00022 0.00000 0.00049 0.00049 0.12797 D3 -1.99854 -0.00014 0.00000 -0.00032 -0.00032 -1.99886 D4 0.11973 0.00021 0.00000 0.00046 0.00046 0.12019 D5 -1.88755 0.00049 0.00000 0.00110 0.00110 -1.88645 D6 2.26961 0.00013 0.00000 0.00029 0.00029 2.26990 D7 -2.01985 0.00028 0.00000 0.00062 0.00063 -2.01923 D8 2.25605 0.00057 0.00000 0.00126 0.00127 2.25732 D9 0.13003 0.00020 0.00000 0.00045 0.00045 0.13048 D10 1.37428 -0.00010 0.00000 -0.00023 -0.00023 1.37405 D11 -2.81178 0.00009 0.00000 0.00020 0.00020 -2.81158 D12 -0.78658 0.00011 0.00000 0.00026 0.00026 -0.78633 D13 -2.90067 -0.00047 0.00000 -0.00105 -0.00105 -2.90171 D14 -0.80355 -0.00028 0.00000 -0.00062 -0.00062 -0.80416 D15 1.22165 -0.00025 0.00000 -0.00056 -0.00056 1.22109 D16 -0.75585 -0.00065 0.00000 -0.00146 -0.00146 -0.75731 D17 1.34127 -0.00046 0.00000 -0.00104 -0.00103 1.34024 D18 -2.91672 -0.00044 0.00000 -0.00098 -0.00098 -2.91769 D19 0.55013 0.00075 0.00000 0.00168 0.00168 0.55181 D20 -1.56896 0.00071 0.00000 0.00158 0.00158 -1.56738 D21 2.69897 0.00067 0.00000 0.00149 0.00149 2.70046 D22 2.70579 0.00049 0.00000 0.00109 0.00109 2.70688 D23 0.58670 0.00044 0.00000 0.00098 0.00098 0.58768 D24 -1.42856 0.00040 0.00000 0.00090 0.00090 -1.42766 D25 -1.57705 0.00011 0.00000 0.00025 0.00025 -1.57680 D26 2.58704 0.00006 0.00000 0.00014 0.00014 2.58719 D27 0.57179 0.00003 0.00000 0.00006 0.00006 0.57185 D28 -0.02162 0.00008 0.00000 0.00018 0.00018 -0.02143 D29 3.11729 0.00061 0.00000 0.00136 0.00136 3.11865 D30 3.12351 -0.00026 0.00000 -0.00058 -0.00058 3.12293 D31 -0.02078 0.00027 0.00000 0.00060 0.00060 -0.02018 D32 2.49930 0.00029 0.00000 0.00064 0.00064 2.49994 D33 -1.65445 -0.00015 0.00000 -0.00033 -0.00033 -1.65477 D34 0.36394 -0.00007 0.00000 -0.00016 -0.00016 0.36378 D35 -0.64560 0.00061 0.00000 0.00136 0.00136 -0.64424 D36 1.48383 0.00018 0.00000 0.00039 0.00039 1.48423 D37 -2.78096 0.00025 0.00000 0.00056 0.00056 -2.78040 D38 0.73925 -0.00106 0.00000 -0.00238 -0.00238 0.73687 D39 -1.36616 -0.00076 0.00000 -0.00170 -0.00170 -1.36785 D40 2.88591 -0.00083 0.00000 -0.00186 -0.00186 2.88405 D41 -2.40487 -0.00057 0.00000 -0.00127 -0.00127 -2.40614 D42 1.77291 -0.00026 0.00000 -0.00059 -0.00059 1.77232 D43 -0.25821 -0.00034 0.00000 -0.00075 -0.00075 -0.25896 Item Value Threshold Converged? Maximum Force 0.022359 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.033784 0.001800 NO RMS Displacement 0.008132 0.001200 NO Predicted change in Energy=-2.073028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684491 -1.280818 -0.078453 2 1 0 1.069670 -1.502487 -1.092845 3 1 0 1.003208 -2.126582 0.559586 4 6 0 -0.855547 -1.228484 -0.128439 5 1 0 -1.270881 -1.968266 0.581402 6 1 0 -1.185892 -1.556265 -1.133946 7 6 0 -0.625883 1.294098 -0.280760 8 1 0 -1.143651 2.158186 -0.686790 9 6 0 0.715401 1.227051 -0.166696 10 1 0 1.381301 2.021276 -0.488660 11 6 0 1.352165 0.008070 0.432753 12 1 0 1.253718 0.061533 1.538402 13 6 0 -1.486071 0.147865 0.163590 14 1 0 -1.676426 0.247394 1.253199 15 1 0 -2.479593 0.200920 -0.323368 16 1 0 2.437732 -0.021153 0.224287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107471 0.000000 3 H 1.106341 1.767608 0.000000 4 C 1.541737 2.170626 2.175989 0.000000 5 H 2.175194 2.915172 2.279697 1.106189 0.000000 6 H 2.165241 2.256577 2.825857 1.107976 1.766178 7 C 2.896239 3.369758 3.880872 2.537591 3.435457 8 H 3.941945 4.296999 4.951938 3.444459 4.318808 9 C 2.509611 2.904072 3.443424 2.915303 3.836016 10 H 3.399653 3.588741 4.294939 3.961589 4.908721 11 C 1.538945 2.165418 2.166701 2.591909 3.287608 12 H 2.177188 3.066512 2.410121 2.981863 3.377800 13 C 2.609801 3.291520 3.395060 1.541811 2.167691 14 H 3.111697 4.013358 3.646546 2.181967 2.350516 15 H 3.502421 4.011353 4.280978 2.172261 2.642907 16 H 2.179968 2.408481 2.569652 3.525301 4.203877 6 7 8 9 10 6 H 0.000000 7 C 3.027557 0.000000 8 H 3.741508 1.086091 0.000000 9 C 3.506755 1.347794 2.143265 0.000000 10 H 4.450356 2.144947 2.536411 1.085300 0.000000 11 C 3.367999 2.464882 3.479292 1.500241 2.214238 12 H 3.963636 2.891621 3.885205 2.134380 2.822384 13 C 2.162814 1.500406 2.209477 2.473906 3.486678 14 H 3.031875 2.133602 2.774623 2.949011 3.940865 15 H 2.327745 2.152462 2.397438 3.359386 4.271711 16 H 4.163173 3.372046 4.290208 2.162707 2.407459 11 12 13 14 15 11 C 0.000000 12 H 1.111311 0.000000 13 C 2.854396 3.066596 0.000000 14 H 3.146867 2.949853 1.110580 0.000000 15 H 3.910406 4.174114 1.107712 1.769971 0.000000 16 H 1.105788 1.770769 3.927911 4.249361 4.952708 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 0.738615 -1.226942 -0.203896 2 1 0 1.047241 -1.386220 -1.255500 3 1 0 1.120512 -2.098414 0.360622 4 6 0 -0.801300 -1.204770 -0.132295 5 1 0 -1.147320 -1.989846 0.565974 6 1 0 -1.203408 -1.485666 -1.125783 7 6 0 -0.627318 1.326651 -0.163964 8 1 0 -1.189851 2.199873 -0.481191 9 6 0 0.719725 1.282166 -0.157281 10 1 0 1.344831 2.106333 -0.485713 11 6 0 1.422018 0.046894 0.323981 12 1 0 1.409197 0.039493 1.435193 13 6 0 -1.430537 0.140427 0.282052 14 1 0 -1.537010 0.177913 1.386881 15 1 0 -2.459769 0.198125 -0.123386 16 1 0 2.488361 0.051856 0.031315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985731 4.5729501 2.5564274 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 146.2461130469 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.000384 -0.000055 -0.012317 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.153971494521E-02 A.U. after 10 cycles NFock= 9 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 -0.000646919 0.000269404 0.000606504 2 1 -0.000158358 0.000380518 -0.000013762 3 1 0.000000409 -0.000116850 -0.000338755 4 6 0.000528121 0.000333184 -0.000192005 5 1 -0.000073677 0.000228879 0.000057943 6 1 0.000267340 -0.000129653 0.000097247 7 6 0.012726458 -0.001328884 0.000483443 8 1 0.001000827 -0.000777297 0.000040711 9 6 -0.012700719 0.000396367 -0.000623092 10 1 -0.001106057 -0.000309513 0.000661611 11 6 -0.001407749 0.000468304 -0.000295385 12 1 0.000119657 0.000166401 -0.000118618 13 6 0.001104947 0.000558691 -0.000539233 14 1 0.000577314 -0.000009383 0.000006626 15 1 -0.000054348 0.000018040 0.000435020 16 1 -0.000177247 -0.000148208 -0.000268255 ------------------------------------------------------------------- Cartesian Forces: Max 0.012726458 RMS 0.002644739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013935251 RMS 0.001570568 Search for a local minimum. Step number 57 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 10 11 12 13 14 15 57 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00819282 RMS(Int)= 0.00000897 Iteration 2 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09282 -0.00012 0.00000 -0.00043 -0.00043 2.09239 R2 2.09068 -0.00011 0.00000 -0.00038 -0.00038 2.09030 R3 2.91346 -0.00216 0.00000 -0.00775 -0.00775 2.90571 R4 2.90818 -0.00103 0.00000 -0.00371 -0.00371 2.90448 R5 2.09039 -0.00009 0.00000 -0.00032 -0.00032 2.09008 R6 2.09377 -0.00013 0.00000 -0.00047 -0.00047 2.09331 R7 2.91360 -0.00105 0.00000 -0.00378 -0.00379 2.90981 R8 2.05241 -0.00111 0.00000 -0.00399 -0.00399 2.04843 R9 2.54696 -0.01394 0.00000 -0.05000 -0.05000 2.49696 R10 2.83536 -0.00098 0.00000 -0.00350 -0.00350 2.83185 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83504 -0.00098 0.00000 -0.00352 -0.00351 2.83153 R13 2.10007 -0.00012 0.00000 -0.00043 -0.00043 2.09964 R14 2.08964 -0.00012 0.00000 -0.00043 -0.00043 2.08921 R15 2.09869 -0.00009 0.00000 -0.00033 -0.00033 2.09836 R16 2.09327 -0.00014 0.00000 -0.00051 -0.00051 2.09277 A1 1.84942 -0.00016 0.00000 -0.00058 -0.00058 1.84884 A2 1.90129 0.00013 0.00000 0.00046 0.00046 1.90175 A3 1.89758 0.00032 0.00000 0.00114 0.00114 1.89872 A4 1.90966 0.00054 0.00000 0.00195 0.00196 1.91161 A5 1.90043 0.00047 0.00000 0.00168 0.00169 1.90212 A6 1.99952 -0.00123 0.00000 -0.00440 -0.00440 1.99512 A7 1.90874 0.00064 0.00000 0.00229 0.00230 1.91103 A8 1.89358 0.00016 0.00000 0.00056 0.00056 1.89413 A9 2.01824 -0.00144 0.00000 -0.00518 -0.00518 2.01306 A10 1.84685 -0.00018 0.00000 -0.00065 -0.00065 1.84620 A11 1.89854 0.00037 0.00000 0.00134 0.00134 1.89988 A12 1.89025 0.00055 0.00000 0.00196 0.00196 1.89222 A13 2.14795 -0.00102 0.00000 -0.00368 -0.00368 2.14427 A14 2.03219 0.00004 0.00000 0.00013 0.00013 2.03232 A15 2.10304 0.00099 0.00000 0.00354 0.00355 2.10659 A16 2.15207 -0.00102 0.00000 -0.00366 -0.00366 2.14841 A17 2.09050 0.00100 0.00000 0.00358 0.00359 2.09409 A18 2.04061 0.00002 0.00000 0.00008 0.00007 2.04068 A19 1.94295 0.00025 0.00000 0.00089 0.00089 1.94384 A20 1.90959 0.00028 0.00000 0.00099 0.00099 1.91058 A21 1.91895 -0.00043 0.00000 -0.00153 -0.00153 1.91742 A22 1.89742 -0.00027 0.00000 -0.00097 -0.00097 1.89645 A23 1.94209 0.00008 0.00000 0.00029 0.00029 1.94238 A24 1.85022 0.00009 0.00000 0.00033 0.00033 1.85054 A25 1.97297 0.00031 0.00000 0.00111 0.00111 1.97408 A26 1.91338 0.00015 0.00000 0.00055 0.00055 1.91394 A27 1.90317 -0.00034 0.00000 -0.00122 -0.00122 1.90195 A28 1.89691 -0.00043 0.00000 -0.00154 -0.00154 1.89536 A29 1.92562 0.00020 0.00000 0.00073 0.00074 1.92635 A30 1.84760 0.00009 0.00000 0.00032 0.00032 1.84792 D1 2.13462 0.00039 0.00000 0.00139 0.00139 2.13600 D2 0.12797 0.00018 0.00000 0.00063 0.00063 0.12860 D3 -1.99886 0.00034 0.00000 0.00121 0.00121 -1.99765 D4 0.12019 0.00021 0.00000 0.00075 0.00075 0.12094 D5 -1.88645 0.00000 0.00000 -0.00001 -0.00001 -1.88646 D6 2.26990 0.00016 0.00000 0.00058 0.00058 2.27047 D7 -2.01923 0.00005 0.00000 0.00018 0.00018 -2.01905 D8 2.25732 -0.00016 0.00000 -0.00058 -0.00058 2.25674 D9 0.13048 0.00000 0.00000 0.00000 0.00000 0.13048 D10 1.37405 -0.00013 0.00000 -0.00047 -0.00047 1.37358 D11 -2.81158 -0.00013 0.00000 -0.00046 -0.00046 -2.81205 D12 -0.78633 -0.00010 0.00000 -0.00037 -0.00037 -0.78670 D13 -2.90171 0.00010 0.00000 0.00036 0.00035 -2.90136 D14 -0.80416 0.00010 0.00000 0.00036 0.00036 -0.80380 D15 1.22109 0.00013 0.00000 0.00045 0.00046 1.22154 D16 -0.75731 0.00031 0.00000 0.00110 0.00110 -0.75621 D17 1.34024 0.00031 0.00000 0.00111 0.00111 1.34135 D18 -2.91769 0.00033 0.00000 0.00120 0.00120 -2.91649 D19 0.55181 -0.00035 0.00000 -0.00127 -0.00127 0.55054 D20 -1.56738 -0.00012 0.00000 -0.00044 -0.00044 -1.56783 D21 2.70046 -0.00013 0.00000 -0.00045 -0.00045 2.70001 D22 2.70688 -0.00025 0.00000 -0.00091 -0.00091 2.70597 D23 0.58768 -0.00002 0.00000 -0.00008 -0.00008 0.58760 D24 -1.42766 -0.00003 0.00000 -0.00009 -0.00009 -1.42775 D25 -1.57680 0.00002 0.00000 0.00006 0.00006 -1.57675 D26 2.58719 0.00025 0.00000 0.00088 0.00088 2.58807 D27 0.57185 0.00024 0.00000 0.00087 0.00087 0.57272 D28 -0.02143 0.00008 0.00000 0.00030 0.00030 -0.02113 D29 3.11865 -0.00024 0.00000 -0.00086 -0.00086 3.11779 D30 3.12293 0.00063 0.00000 0.00225 0.00225 3.12517 D31 -0.02018 0.00030 0.00000 0.00108 0.00108 -0.01910 D32 2.49994 -0.00031 0.00000 -0.00112 -0.00112 2.49883 D33 -1.65477 -0.00022 0.00000 -0.00078 -0.00078 -1.65555 D34 0.36378 -0.00024 0.00000 -0.00086 -0.00086 0.36292 D35 -0.64424 -0.00082 0.00000 -0.00294 -0.00294 -0.64718 D36 1.48423 -0.00073 0.00000 -0.00260 -0.00260 1.48162 D37 -2.78040 -0.00075 0.00000 -0.00269 -0.00269 -2.78309 D38 0.73687 0.00044 0.00000 0.00159 0.00159 0.73846 D39 -1.36785 0.00012 0.00000 0.00044 0.00044 -1.36741 D40 2.88405 0.00013 0.00000 0.00047 0.00047 2.88451 D41 -2.40614 0.00014 0.00000 0.00050 0.00050 -2.40565 D42 1.77232 -0.00018 0.00000 -0.00065 -0.00065 1.77167 D43 -0.25896 -0.00018 0.00000 -0.00063 -0.00063 -0.25959 Item Value Threshold Converged? Maximum Force 0.013935 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.033735 0.001800 NO RMS Displacement 0.008195 0.001200 NO Predicted change in Energy=-3.751290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682271 -1.281215 -0.078901 2 1 0 1.067736 -1.501894 -1.093154 3 1 0 1.003401 -2.126313 0.558461 4 6 0 -0.853696 -1.229502 -0.128431 5 1 0 -1.270941 -1.968178 0.581180 6 1 0 -1.184656 -1.557073 -1.133532 7 6 0 -0.612902 1.289824 -0.279343 8 1 0 -1.126147 2.154241 -0.684780 9 6 0 0.701997 1.224386 -0.166697 10 1 0 1.363449 2.019793 -0.487868 11 6 0 1.342722 0.009276 0.431739 12 1 0 1.244151 0.063360 1.537117 13 6 0 -1.476471 0.148094 0.163782 14 1 0 -1.665461 0.249128 1.253309 15 1 0 -2.469800 0.204659 -0.322561 16 1 0 2.428086 -0.016248 0.222940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107245 0.000000 3 H 1.106140 1.766881 0.000000 4 C 1.537635 2.167208 2.173684 0.000000 5 H 2.173168 2.913799 2.279946 1.106021 0.000000 6 H 2.161888 2.253430 2.823910 1.107730 1.765415 7 C 2.885809 3.358649 3.870962 2.535303 3.433379 8 H 3.929354 4.283365 4.940017 3.439981 4.314853 9 C 2.507217 2.902532 3.441494 2.905720 3.826783 10 H 3.395278 3.585540 4.291227 3.950044 4.897631 11 C 1.536983 2.164383 2.166088 2.583140 3.280836 12 H 2.176030 3.065856 2.410477 2.974308 3.371446 13 C 2.600382 3.282582 3.387988 1.539808 2.166811 14 H 3.102995 4.005289 3.639830 2.180485 2.350287 15 H 3.493242 4.002536 4.274664 2.169399 2.641066 16 H 2.176952 2.406200 2.568010 3.516467 4.197757 6 7 8 9 10 6 H 0.000000 7 C 3.026775 0.000000 8 H 3.738804 1.083982 0.000000 9 C 3.497248 1.321337 2.115455 0.000000 10 H 4.438884 2.117145 2.500988 1.083209 0.000000 11 C 3.360232 2.443339 3.455836 1.498381 2.210947 12 H 3.956928 2.872697 3.863538 2.131876 2.818231 13 C 2.162354 1.498553 2.206221 2.452212 3.463099 14 H 3.031592 2.130716 2.770651 2.927867 3.916791 15 H 2.326578 2.151168 2.395303 3.335331 4.244507 16 H 4.155245 3.347495 4.262341 2.161105 2.405029 11 12 13 14 15 11 C 0.000000 12 H 1.111082 0.000000 13 C 2.835299 3.048773 0.000000 14 H 3.127566 2.929317 1.110403 0.000000 15 H 3.891332 4.155936 1.107444 1.769833 0.000000 16 H 1.105561 1.770622 3.908462 4.229564 4.933119 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 0.700168 -1.247800 -0.203322 2 1 0 1.004191 -1.415853 -1.254665 3 1 0 1.058806 -2.128979 0.360989 4 6 0 -0.834342 -1.181166 -0.131495 5 1 0 -1.205037 -1.954120 0.567370 6 1 0 -1.245194 -1.450713 -1.124274 7 6 0 -0.575141 1.340633 -0.164701 8 1 0 -1.107337 2.229977 -0.482271 9 6 0 0.743628 1.258619 -0.157395 10 1 0 1.388206 2.065054 -0.485304 11 6 0 1.413416 0.007558 0.323622 12 1 0 1.400370 0.001998 1.434613 13 6 0 -1.416115 0.183362 0.281557 14 1 0 -1.519949 0.226270 1.386261 15 1 0 -2.442978 0.274345 -0.123048 16 1 0 2.479233 -0.015215 0.030739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6343475 4.6054874 2.5772836 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 146.5729385285 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.000371 -0.000010 0.014643 Ang= 1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.133014816134E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.000895593 -0.000828904 0.000396687 2 1 0.000118605 0.000279476 -0.000248897 3 1 0.000168427 -0.000280032 -0.000200888 4 6 -0.001014438 -0.000585079 -0.000425940 5 1 -0.000220536 0.000077900 0.000187136 6 1 -0.000023137 -0.000203443 -0.000134274 7 6 -0.020336420 0.001343065 -0.002760696 8 1 -0.001539444 0.000889653 -0.000889417 9 6 0.020524400 -0.000253360 0.001750244 10 1 0.001701462 0.001064580 0.000178700 11 6 0.001831376 -0.000976284 0.001178352 12 1 0.000232411 0.000058931 0.000171938 13 6 -0.002481294 -0.000518576 0.000285890 14 1 0.000362106 -0.000094704 0.000260881 15 1 -0.000405947 0.000116622 0.000414008 16 1 0.000186837 -0.000089843 -0.000163725 ------------------------------------------------------------------- Cartesian Forces: Max 0.020524400 RMS 0.004262126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022362981 RMS 0.002515291 Search for a local minimum. Step number 58 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 10 11 12 13 14 15 58 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813468 RMS(Int)= 0.00000750 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09239 0.00021 0.00000 0.00048 0.00048 2.09287 R2 2.09030 0.00015 0.00000 0.00033 0.00033 2.09063 R3 2.90571 0.00347 0.00000 0.00775 0.00775 2.91346 R4 2.90448 0.00168 0.00000 0.00376 0.00376 2.90824 R5 2.09008 0.00015 0.00000 0.00034 0.00034 2.09042 R6 2.09331 0.00019 0.00000 0.00042 0.00042 2.09373 R7 2.90981 0.00168 0.00000 0.00375 0.00375 2.91356 R8 2.04843 0.00177 0.00000 0.00396 0.00396 2.05239 R9 2.49696 0.02236 0.00000 0.05000 0.05000 2.54697 R10 2.83185 0.00157 0.00000 0.00351 0.00351 2.83536 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83153 0.00159 0.00000 0.00356 0.00357 2.83510 R13 2.09964 0.00015 0.00000 0.00034 0.00034 2.09998 R14 2.08921 0.00022 0.00000 0.00048 0.00048 2.08969 R15 2.09836 0.00019 0.00000 0.00042 0.00042 2.09877 R16 2.09277 0.00019 0.00000 0.00042 0.00042 2.09319 A1 1.84884 0.00028 0.00000 0.00062 0.00062 1.84946 A2 1.90175 -0.00026 0.00000 -0.00058 -0.00058 1.90118 A3 1.89872 -0.00064 0.00000 -0.00143 -0.00143 1.89729 A4 1.91161 -0.00084 0.00000 -0.00188 -0.00188 1.90974 A5 1.90212 -0.00066 0.00000 -0.00146 -0.00146 1.90066 A6 1.99512 0.00200 0.00000 0.00447 0.00447 1.99959 A7 1.91103 -0.00100 0.00000 -0.00224 -0.00224 1.90879 A8 1.89413 -0.00023 0.00000 -0.00052 -0.00052 1.89361 A9 2.01306 0.00221 0.00000 0.00495 0.00494 2.01800 A10 1.84620 0.00032 0.00000 0.00071 0.00070 1.84691 A11 1.89988 -0.00067 0.00000 -0.00150 -0.00150 1.89838 A12 1.89222 -0.00076 0.00000 -0.00169 -0.00169 1.89052 A13 2.14427 0.00168 0.00000 0.00376 0.00376 2.14803 A14 2.03232 0.00000 0.00000 -0.00001 -0.00001 2.03231 A15 2.10659 -0.00168 0.00000 -0.00375 -0.00374 2.10284 A16 2.14841 0.00164 0.00000 0.00366 0.00366 2.15207 A17 2.09409 -0.00158 0.00000 -0.00354 -0.00354 2.09056 A18 2.04068 -0.00005 0.00000 -0.00012 -0.00012 2.04056 A19 1.94384 -0.00044 0.00000 -0.00099 -0.00098 1.94286 A20 1.91058 -0.00031 0.00000 -0.00070 -0.00070 1.90988 A21 1.91742 0.00056 0.00000 0.00126 0.00126 1.91868 A22 1.89645 0.00054 0.00000 0.00120 0.00120 1.89765 A23 1.94238 -0.00023 0.00000 -0.00053 -0.00052 1.94186 A24 1.85054 -0.00010 0.00000 -0.00022 -0.00022 1.85032 A25 1.97408 -0.00054 0.00000 -0.00122 -0.00122 1.97286 A26 1.91394 -0.00035 0.00000 -0.00078 -0.00078 1.91316 A27 1.90195 0.00066 0.00000 0.00148 0.00148 1.90342 A28 1.89536 0.00053 0.00000 0.00117 0.00117 1.89654 A29 1.92635 -0.00016 0.00000 -0.00035 -0.00035 1.92601 A30 1.84792 -0.00012 0.00000 -0.00026 -0.00026 1.84766 D1 2.13600 -0.00008 0.00000 -0.00018 -0.00018 2.13583 D2 0.12860 0.00021 0.00000 0.00047 0.00047 0.12907 D3 -1.99765 -0.00015 0.00000 -0.00033 -0.00033 -1.99799 D4 0.12094 0.00019 0.00000 0.00044 0.00044 0.12138 D5 -1.88646 0.00048 0.00000 0.00108 0.00108 -1.88538 D6 2.27047 0.00012 0.00000 0.00028 0.00028 2.27075 D7 -2.01905 0.00027 0.00000 0.00061 0.00061 -2.01844 D8 2.25674 0.00056 0.00000 0.00125 0.00125 2.25799 D9 0.13048 0.00020 0.00000 0.00045 0.00045 0.13093 D10 1.37358 -0.00010 0.00000 -0.00021 -0.00022 1.37337 D11 -2.81205 0.00009 0.00000 0.00020 0.00020 -2.81185 D12 -0.78670 0.00011 0.00000 0.00025 0.00025 -0.78645 D13 -2.90136 -0.00046 0.00000 -0.00104 -0.00103 -2.90239 D14 -0.80380 -0.00028 0.00000 -0.00062 -0.00062 -0.80442 D15 1.22154 -0.00026 0.00000 -0.00057 -0.00057 1.22097 D16 -0.75621 -0.00065 0.00000 -0.00146 -0.00146 -0.75767 D17 1.34135 -0.00047 0.00000 -0.00104 -0.00104 1.34030 D18 -2.91649 -0.00044 0.00000 -0.00099 -0.00099 -2.91749 D19 0.55054 0.00075 0.00000 0.00167 0.00167 0.55221 D20 -1.56783 0.00069 0.00000 0.00155 0.00155 -1.56628 D21 2.70001 0.00066 0.00000 0.00147 0.00147 2.70147 D22 2.70597 0.00049 0.00000 0.00109 0.00109 2.70706 D23 0.58760 0.00043 0.00000 0.00097 0.00097 0.58857 D24 -1.42775 0.00040 0.00000 0.00089 0.00088 -1.42687 D25 -1.57675 0.00011 0.00000 0.00024 0.00025 -1.57650 D26 2.58807 0.00005 0.00000 0.00012 0.00012 2.58820 D27 0.57272 0.00002 0.00000 0.00004 0.00004 0.57276 D28 -0.02113 0.00009 0.00000 0.00019 0.00019 -0.02094 D29 3.11779 0.00062 0.00000 0.00138 0.00138 3.11916 D30 3.12517 -0.00027 0.00000 -0.00061 -0.00061 3.12456 D31 -0.01910 0.00026 0.00000 0.00057 0.00057 -0.01852 D32 2.49883 0.00028 0.00000 0.00063 0.00063 2.49946 D33 -1.65555 -0.00015 0.00000 -0.00033 -0.00033 -1.65588 D34 0.36292 -0.00007 0.00000 -0.00016 -0.00016 0.36275 D35 -0.64718 0.00062 0.00000 0.00139 0.00139 -0.64579 D36 1.48162 0.00020 0.00000 0.00044 0.00044 1.48206 D37 -2.78309 0.00027 0.00000 0.00060 0.00060 -2.78249 D38 0.73846 -0.00106 0.00000 -0.00237 -0.00237 0.73609 D39 -1.36741 -0.00075 0.00000 -0.00167 -0.00167 -1.36908 D40 2.88451 -0.00082 0.00000 -0.00183 -0.00183 2.88269 D41 -2.40565 -0.00056 0.00000 -0.00125 -0.00125 -2.40690 D42 1.77167 -0.00025 0.00000 -0.00055 -0.00055 1.77111 D43 -0.25959 -0.00032 0.00000 -0.00071 -0.00071 -0.26030 Item Value Threshold Converged? Maximum Force 0.022363 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.033785 0.001800 NO RMS Displacement 0.008133 0.001200 NO Predicted change in Energy=-2.090666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684363 -1.280744 -0.078496 2 1 0 1.069489 -1.501614 -1.093112 3 1 0 1.003253 -2.126882 0.558912 4 6 0 -0.855681 -1.228585 -0.128490 5 1 0 -1.270997 -1.968066 0.581692 6 1 0 -1.186033 -1.556739 -1.133847 7 6 0 -0.625848 1.293824 -0.281684 8 1 0 -1.143517 2.157709 -0.688238 9 6 0 0.715350 1.227100 -0.166388 10 1 0 1.381328 2.021645 -0.487400 11 6 0 1.351971 0.008044 0.433128 12 1 0 1.253751 0.061395 1.538756 13 6 0 -1.486018 0.147859 0.163399 14 1 0 -1.675166 0.247773 1.253226 15 1 0 -2.480001 0.200841 -0.322519 16 1 0 2.437501 -0.021222 0.224324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107498 0.000000 3 H 1.106314 1.767634 0.000000 4 C 1.541737 2.170557 2.176027 0.000000 5 H 2.175245 2.915548 2.279902 1.106200 0.000000 6 H 2.165253 2.256563 2.825503 1.107953 1.766206 7 C 2.895917 3.368540 3.880953 2.537486 3.435340 8 H 3.941558 4.295575 4.951941 3.444292 4.318679 9 C 2.509575 2.903466 3.443565 2.915469 3.835920 10 H 3.399814 3.588522 4.295112 3.961946 4.908725 11 C 1.538972 2.165243 2.166872 2.591986 3.287407 12 H 2.177393 3.066542 2.410684 2.982191 3.377727 13 C 2.609592 3.290926 3.395194 1.541791 2.167566 14 H 3.110823 4.012329 3.646228 2.181817 2.350373 15 H 3.502547 4.011364 4.281152 2.172399 2.642621 16 H 2.179814 2.408040 2.569595 3.525230 4.203673 6 7 8 9 10 6 H 0.000000 7 C 3.027491 0.000000 8 H 3.741323 1.086077 0.000000 9 C 3.507277 1.347797 2.143302 0.000000 10 H 4.451300 2.144947 2.536472 1.085301 0.000000 11 C 3.368297 2.464945 3.479365 1.500268 2.214232 12 H 3.964053 2.892365 3.885991 2.134540 2.822085 13 C 2.162983 1.500409 2.209545 2.473771 3.486587 14 H 3.032100 2.133363 2.774849 2.947702 3.939360 15 H 2.328453 2.152710 2.397764 3.359739 4.272280 16 H 4.163225 3.371869 4.290011 2.162584 2.407355 11 12 13 14 15 11 C 0.000000 12 H 1.111263 0.000000 13 C 2.854205 3.066825 0.000000 14 H 3.145407 2.948698 1.110623 0.000000 15 H 3.910522 4.174289 1.107666 1.770009 0.000000 16 H 1.105817 1.770825 3.927633 4.247944 4.952794 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 0.734987 -1.228920 -0.204147 2 1 0 1.042823 -1.388184 -1.256014 3 1 0 1.114669 -2.101857 0.359548 4 6 0 -0.804844 -1.202546 -0.132187 5 1 0 -1.152887 -1.986408 0.566458 6 1 0 -1.207982 -1.482598 -1.125471 7 6 0 -0.623564 1.328249 -0.164588 8 1 0 -1.183625 2.202920 -0.482149 9 6 0 0.723355 1.280185 -0.156985 10 1 0 1.350872 2.102866 -0.484545 11 6 0 1.422110 0.042800 0.324081 12 1 0 1.409764 0.035239 1.435250 13 6 0 -1.429976 0.144508 0.282272 14 1 0 -1.534859 0.182604 1.387274 15 1 0 -2.459515 0.205032 -0.121845 16 1 0 2.488330 0.044725 0.030820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987164 4.5730085 2.5566323 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 146.2474423952 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.000384 -0.000054 -0.013219 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.154725783020E-02 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 -0.000645663 0.000280598 0.000574038 2 1 -0.000159128 0.000364293 -0.000009500 3 1 0.000001902 -0.000108455 -0.000327753 4 6 0.000529694 0.000329248 -0.000160547 5 1 -0.000067887 0.000218236 0.000049040 6 1 0.000259540 -0.000119833 0.000095552 7 6 0.012717972 -0.001298681 0.000563117 8 1 0.001000753 -0.000780816 0.000031794 9 6 -0.012698592 0.000390152 -0.000641378 10 1 -0.001104976 -0.000321152 0.000635734 11 6 -0.001394713 0.000468121 -0.000327895 12 1 0.000106126 0.000161548 -0.000118191 13 6 0.001120812 0.000552522 -0.000537775 14 1 0.000554091 -0.000011159 0.000001355 15 1 -0.000046305 0.000019343 0.000417880 16 1 -0.000173625 -0.000143965 -0.000245471 ------------------------------------------------------------------- Cartesian Forces: Max 0.012717972 RMS 0.002643155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013930361 RMS 0.001569614 Search for a local minimum. Step number 59 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 10 11 12 13 14 15 59 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00819076 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09287 -0.00012 0.00000 -0.00043 -0.00043 2.09244 R2 2.09063 -0.00011 0.00000 -0.00038 -0.00038 2.09025 R3 2.91346 -0.00216 0.00000 -0.00775 -0.00776 2.90571 R4 2.90824 -0.00103 0.00000 -0.00371 -0.00372 2.90452 R5 2.09042 -0.00009 0.00000 -0.00032 -0.00032 2.09010 R6 2.09373 -0.00013 0.00000 -0.00046 -0.00046 2.09327 R7 2.91356 -0.00105 0.00000 -0.00378 -0.00378 2.90978 R8 2.05239 -0.00111 0.00000 -0.00398 -0.00398 2.04840 R9 2.54697 -0.01393 0.00000 -0.05000 -0.05000 2.49697 R10 2.83536 -0.00098 0.00000 -0.00351 -0.00351 2.83186 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83510 -0.00098 0.00000 -0.00352 -0.00352 2.83158 R13 2.09998 -0.00012 0.00000 -0.00043 -0.00043 2.09955 R14 2.08969 -0.00012 0.00000 -0.00043 -0.00043 2.08926 R15 2.09877 -0.00009 0.00000 -0.00034 -0.00034 2.09843 R16 2.09319 -0.00014 0.00000 -0.00051 -0.00051 2.09268 A1 1.84946 -0.00016 0.00000 -0.00058 -0.00058 1.84887 A2 1.90118 0.00013 0.00000 0.00046 0.00046 1.90164 A3 1.89729 0.00032 0.00000 0.00115 0.00115 1.89844 A4 1.90974 0.00054 0.00000 0.00195 0.00196 1.91169 A5 1.90066 0.00047 0.00000 0.00168 0.00168 1.90234 A6 1.99959 -0.00123 0.00000 -0.00440 -0.00441 1.99518 A7 1.90879 0.00064 0.00000 0.00230 0.00230 1.91109 A8 1.89361 0.00015 0.00000 0.00055 0.00055 1.89416 A9 2.01800 -0.00144 0.00000 -0.00517 -0.00517 2.01283 A10 1.84691 -0.00018 0.00000 -0.00065 -0.00065 1.84625 A11 1.89838 0.00038 0.00000 0.00135 0.00135 1.89974 A12 1.89052 0.00054 0.00000 0.00195 0.00195 1.89247 A13 2.14803 -0.00102 0.00000 -0.00368 -0.00368 2.14435 A14 2.03231 0.00004 0.00000 0.00013 0.00013 2.03244 A15 2.10284 0.00099 0.00000 0.00354 0.00355 2.10639 A16 2.15207 -0.00102 0.00000 -0.00366 -0.00367 2.14840 A17 2.09056 0.00100 0.00000 0.00359 0.00359 2.09415 A18 2.04056 0.00002 0.00000 0.00008 0.00007 2.04064 A19 1.94286 0.00025 0.00000 0.00089 0.00089 1.94375 A20 1.90988 0.00027 0.00000 0.00098 0.00098 1.91086 A21 1.91868 -0.00042 0.00000 -0.00152 -0.00151 1.91716 A22 1.89765 -0.00027 0.00000 -0.00098 -0.00098 1.89667 A23 1.94186 0.00008 0.00000 0.00030 0.00030 1.94216 A24 1.85032 0.00009 0.00000 0.00032 0.00032 1.85064 A25 1.97286 0.00031 0.00000 0.00111 0.00112 1.97398 A26 1.91316 0.00016 0.00000 0.00056 0.00056 1.91372 A27 1.90342 -0.00034 0.00000 -0.00123 -0.00123 1.90219 A28 1.89654 -0.00043 0.00000 -0.00153 -0.00153 1.89501 A29 1.92601 0.00020 0.00000 0.00072 0.00072 1.92673 A30 1.84766 0.00009 0.00000 0.00032 0.00032 1.84798 D1 2.13583 0.00037 0.00000 0.00134 0.00134 2.13717 D2 0.12907 0.00016 0.00000 0.00059 0.00059 0.12966 D3 -1.99799 0.00033 0.00000 0.00119 0.00119 -1.99680 D4 0.12138 0.00020 0.00000 0.00071 0.00071 0.12209 D5 -1.88538 -0.00001 0.00000 -0.00004 -0.00004 -1.88542 D6 2.27075 0.00016 0.00000 0.00056 0.00056 2.27131 D7 -2.01844 0.00004 0.00000 0.00015 0.00015 -2.01829 D8 2.25799 -0.00017 0.00000 -0.00060 -0.00061 2.25738 D9 0.13093 0.00000 0.00000 0.00000 0.00000 0.13093 D10 1.37337 -0.00013 0.00000 -0.00045 -0.00046 1.37291 D11 -2.81185 -0.00013 0.00000 -0.00046 -0.00047 -2.81231 D12 -0.78645 -0.00011 0.00000 -0.00038 -0.00038 -0.78684 D13 -2.90239 0.00010 0.00000 0.00037 0.00037 -2.90202 D14 -0.80442 0.00010 0.00000 0.00036 0.00036 -0.80406 D15 1.22097 0.00012 0.00000 0.00044 0.00044 1.22141 D16 -0.75767 0.00031 0.00000 0.00110 0.00110 -0.75657 D17 1.34030 0.00030 0.00000 0.00109 0.00109 1.34139 D18 -2.91749 0.00033 0.00000 0.00117 0.00117 -2.91632 D19 0.55221 -0.00036 0.00000 -0.00129 -0.00130 0.55091 D20 -1.56628 -0.00014 0.00000 -0.00049 -0.00049 -1.56677 D21 2.70147 -0.00014 0.00000 -0.00050 -0.00050 2.70097 D22 2.70706 -0.00025 0.00000 -0.00091 -0.00091 2.70614 D23 0.58857 -0.00003 0.00000 -0.00011 -0.00011 0.58846 D24 -1.42687 -0.00003 0.00000 -0.00011 -0.00012 -1.42698 D25 -1.57650 0.00001 0.00000 0.00005 0.00005 -1.57645 D26 2.58820 0.00024 0.00000 0.00085 0.00085 2.58905 D27 0.57276 0.00024 0.00000 0.00085 0.00085 0.57361 D28 -0.02094 0.00009 0.00000 0.00032 0.00032 -0.02062 D29 3.11916 -0.00023 0.00000 -0.00083 -0.00083 3.11833 D30 3.12456 0.00061 0.00000 0.00220 0.00219 3.12675 D31 -0.01852 0.00029 0.00000 0.00104 0.00104 -0.01748 D32 2.49946 -0.00032 0.00000 -0.00114 -0.00114 2.49832 D33 -1.65588 -0.00022 0.00000 -0.00078 -0.00078 -1.65665 D34 0.36275 -0.00024 0.00000 -0.00087 -0.00087 0.36189 D35 -0.64579 -0.00081 0.00000 -0.00290 -0.00291 -0.64870 D36 1.48206 -0.00071 0.00000 -0.00254 -0.00254 1.47952 D37 -2.78249 -0.00073 0.00000 -0.00263 -0.00264 -2.78513 D38 0.73609 0.00045 0.00000 0.00161 0.00161 0.73770 D39 -1.36908 0.00013 0.00000 0.00048 0.00048 -1.36860 D40 2.88269 0.00014 0.00000 0.00051 0.00051 2.88320 D41 -2.40690 0.00015 0.00000 0.00053 0.00053 -2.40637 D42 1.77111 -0.00017 0.00000 -0.00060 -0.00060 1.77051 D43 -0.26030 -0.00016 0.00000 -0.00057 -0.00057 -0.26087 Item Value Threshold Converged? Maximum Force 0.013930 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.033739 0.001800 NO RMS Displacement 0.008193 0.001200 NO Predicted change in Energy=-3.937854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682147 -1.281140 -0.078948 2 1 0 1.067553 -1.501043 -1.093421 3 1 0 1.003453 -2.126603 0.557796 4 6 0 -0.853824 -1.229597 -0.128472 5 1 0 -1.271050 -1.967988 0.581462 6 1 0 -1.184794 -1.557524 -1.133431 7 6 0 -0.612870 1.289564 -0.280225 8 1 0 -1.126015 2.153771 -0.686201 9 6 0 0.701946 1.224432 -0.166401 10 1 0 1.363474 2.020146 -0.486656 11 6 0 1.342534 0.009249 0.432100 12 1 0 1.244177 0.063221 1.537457 13 6 0 -1.476418 0.148090 0.163605 14 1 0 -1.664242 0.249492 1.253341 15 1 0 -2.470193 0.204587 -0.321733 16 1 0 2.427865 -0.016318 0.222986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107272 0.000000 3 H 1.106114 1.766904 0.000000 4 C 1.537633 2.167141 2.173720 0.000000 5 H 2.173219 2.914161 2.280150 1.106031 0.000000 6 H 2.161896 2.253411 2.823566 1.107709 1.765441 7 C 2.885498 3.357469 3.871042 2.535204 3.433271 8 H 3.928972 4.281967 4.940016 3.439815 4.314731 9 C 2.507176 2.901939 3.441628 2.905877 3.826691 10 H 3.395427 3.585318 4.291389 3.950384 4.897633 11 C 1.537005 2.164211 2.166250 2.583209 3.280640 12 H 2.176224 3.065883 2.411019 2.974611 3.371365 13 C 2.600180 3.282003 3.388123 1.539791 2.166696 14 H 3.102156 4.004294 3.639533 2.180342 2.350157 15 H 3.493361 4.002540 4.274837 2.169535 2.640793 16 H 2.176803 2.405782 2.567947 3.516398 4.197559 6 7 8 9 10 6 H 0.000000 7 C 3.026709 0.000000 8 H 3.738606 1.083969 0.000000 9 C 3.497745 1.321340 2.115492 0.000000 10 H 4.439787 2.117143 2.501045 1.083209 0.000000 11 C 3.360514 2.443402 3.455909 1.498408 2.210940 12 H 3.957317 2.873413 3.864306 2.132031 2.817946 13 C 2.162514 1.498553 2.206288 2.452078 3.463007 14 H 3.031808 2.130483 2.770882 2.926606 3.915337 15 H 2.327260 2.151406 2.395614 3.335667 4.245050 16 H 4.155297 3.347330 4.262156 2.160990 2.404933 11 12 13 14 15 11 C 0.000000 12 H 1.111037 0.000000 13 C 2.835112 3.048985 0.000000 14 H 3.126157 2.928193 1.110444 0.000000 15 H 3.891440 4.156093 1.107399 1.769868 0.000000 16 H 1.105588 1.770672 3.908194 4.228194 4.933203 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 0.694406 -1.250826 -0.203569 2 1 0 0.997363 -1.419373 -1.255167 3 1 0 1.049313 -2.133995 0.359939 4 6 0 -0.839779 -1.177444 -0.131387 5 1 0 -1.213750 -1.948508 0.567834 6 1 0 -1.252075 -1.445412 -1.123972 7 6 0 -0.569113 1.343043 -0.165300 8 1 0 -1.097308 2.234625 -0.483230 9 6 0 0.749286 1.255319 -0.157109 10 1 0 1.397572 2.059119 -0.484175 11 6 0 1.413398 0.001132 0.323722 12 1 0 1.400790 -0.004575 1.434672 13 6 0 -1.415121 0.189759 0.281767 14 1 0 -1.517323 0.233382 1.386637 15 1 0 -2.442024 0.285291 -0.121563 16 1 0 2.478977 -0.026451 0.030281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6346438 4.6053966 2.5774878 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 146.5742725022 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.000371 -0.000008 0.015476 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.133701256476E-02 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 0.000897047 -0.000819617 0.000365483 2 1 0.000117963 0.000263926 -0.000245259 3 1 0.000169790 -0.000272163 -0.000190268 4 6 -0.001014167 -0.000588233 -0.000397616 5 1 -0.000214859 0.000067964 0.000179097 6 1 -0.000030896 -0.000194215 -0.000135628 7 6 -0.020340947 0.001363903 -0.002715416 8 1 -0.001539057 0.000885792 -0.000898696 9 6 0.020525359 -0.000251646 0.001759965 10 1 0.001702852 0.001054299 0.000156189 11 6 0.001843208 -0.000973953 0.001150718 12 1 0.000219296 0.000054347 0.000172207 13 6 -0.002467294 -0.000526237 0.000287772 14 1 0.000339667 -0.000096419 0.000256224 15 1 -0.000398323 0.000117675 0.000397619 16 1 0.000190360 -0.000085422 -0.000142392 ------------------------------------------------------------------- Cartesian Forces: Max 0.020525359 RMS 0.004261709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022367010 RMS 0.002515543 Search for a local minimum. Step number 60 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 10 11 12 13 14 15 60 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813550 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09244 0.00021 0.00000 0.00048 0.00048 2.09292 R2 2.09025 0.00015 0.00000 0.00033 0.00033 2.09058 R3 2.90571 0.00347 0.00000 0.00776 0.00775 2.91346 R4 2.90452 0.00168 0.00000 0.00376 0.00376 2.90828 R5 2.09010 0.00015 0.00000 0.00034 0.00034 2.09043 R6 2.09327 0.00019 0.00000 0.00042 0.00042 2.09369 R7 2.90978 0.00168 0.00000 0.00375 0.00375 2.91353 R8 2.04840 0.00177 0.00000 0.00396 0.00396 2.05236 R9 2.49697 0.02237 0.00000 0.05000 0.05000 2.54697 R10 2.83186 0.00157 0.00000 0.00351 0.00351 2.83537 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83158 0.00159 0.00000 0.00356 0.00356 2.83514 R13 2.09955 0.00015 0.00000 0.00035 0.00035 2.09990 R14 2.08926 0.00022 0.00000 0.00048 0.00048 2.08974 R15 2.09843 0.00019 0.00000 0.00041 0.00041 2.09885 R16 2.09268 0.00019 0.00000 0.00042 0.00042 2.09310 A1 1.84887 0.00028 0.00000 0.00062 0.00062 1.84949 A2 1.90164 -0.00026 0.00000 -0.00058 -0.00058 1.90106 A3 1.89844 -0.00064 0.00000 -0.00142 -0.00142 1.89702 A4 1.91169 -0.00084 0.00000 -0.00188 -0.00188 1.90981 A5 1.90234 -0.00066 0.00000 -0.00147 -0.00147 1.90087 A6 1.99518 0.00200 0.00000 0.00447 0.00447 1.99965 A7 1.91109 -0.00100 0.00000 -0.00224 -0.00224 1.90885 A8 1.89416 -0.00023 0.00000 -0.00052 -0.00052 1.89365 A9 2.01283 0.00221 0.00000 0.00495 0.00495 2.01778 A10 1.84625 0.00032 0.00000 0.00070 0.00070 1.84696 A11 1.89974 -0.00067 0.00000 -0.00149 -0.00149 1.89825 A12 1.89247 -0.00076 0.00000 -0.00170 -0.00171 1.89076 A13 2.14435 0.00168 0.00000 0.00376 0.00375 2.14810 A14 2.03244 -0.00001 0.00000 -0.00001 -0.00002 2.03242 A15 2.10639 -0.00167 0.00000 -0.00374 -0.00373 2.10265 A16 2.14840 0.00164 0.00000 0.00366 0.00366 2.15206 A17 2.09415 -0.00159 0.00000 -0.00355 -0.00354 2.09060 A18 2.04064 -0.00005 0.00000 -0.00011 -0.00012 2.04052 A19 1.94375 -0.00044 0.00000 -0.00098 -0.00098 1.94277 A20 1.91086 -0.00031 0.00000 -0.00070 -0.00070 1.91015 A21 1.91716 0.00057 0.00000 0.00126 0.00126 1.91843 A22 1.89667 0.00053 0.00000 0.00119 0.00119 1.89787 A23 1.94216 -0.00023 0.00000 -0.00052 -0.00052 1.94164 A24 1.85064 -0.00010 0.00000 -0.00023 -0.00023 1.85041 A25 1.97398 -0.00055 0.00000 -0.00122 -0.00122 1.97276 A26 1.91372 -0.00035 0.00000 -0.00077 -0.00077 1.91295 A27 1.90219 0.00066 0.00000 0.00147 0.00147 1.90367 A28 1.89501 0.00053 0.00000 0.00119 0.00119 1.89619 A29 1.92673 -0.00016 0.00000 -0.00036 -0.00036 1.92637 A30 1.84798 -0.00012 0.00000 -0.00027 -0.00027 1.84771 D1 2.13717 -0.00009 0.00000 -0.00020 -0.00020 2.13697 D2 0.12966 0.00020 0.00000 0.00044 0.00044 0.13010 D3 -1.99680 -0.00015 0.00000 -0.00034 -0.00035 -1.99714 D4 0.12209 0.00018 0.00000 0.00041 0.00041 0.12250 D5 -1.88542 0.00047 0.00000 0.00106 0.00106 -1.88436 D6 2.27131 0.00012 0.00000 0.00027 0.00027 2.27158 D7 -2.01829 0.00027 0.00000 0.00059 0.00060 -2.01769 D8 2.25738 0.00056 0.00000 0.00124 0.00124 2.25862 D9 0.13093 0.00020 0.00000 0.00045 0.00045 0.13138 D10 1.37291 -0.00009 0.00000 -0.00020 -0.00020 1.37271 D11 -2.81231 0.00009 0.00000 0.00020 0.00020 -2.81212 D12 -0.78684 0.00011 0.00000 0.00024 0.00024 -0.78660 D13 -2.90202 -0.00046 0.00000 -0.00103 -0.00102 -2.90305 D14 -0.80406 -0.00028 0.00000 -0.00062 -0.00062 -0.80469 D15 1.22141 -0.00026 0.00000 -0.00058 -0.00058 1.22083 D16 -0.75657 -0.00065 0.00000 -0.00145 -0.00145 -0.75802 D17 1.34139 -0.00047 0.00000 -0.00105 -0.00105 1.34034 D18 -2.91632 -0.00045 0.00000 -0.00101 -0.00101 -2.91732 D19 0.55091 0.00074 0.00000 0.00166 0.00166 0.55257 D20 -1.56677 0.00068 0.00000 0.00152 0.00152 -1.56525 D21 2.70097 0.00065 0.00000 0.00144 0.00144 2.70242 D22 2.70614 0.00049 0.00000 0.00109 0.00109 2.70723 D23 0.58846 0.00043 0.00000 0.00095 0.00095 0.58941 D24 -1.42698 0.00039 0.00000 0.00087 0.00087 -1.42611 D25 -1.57645 0.00011 0.00000 0.00024 0.00024 -1.57621 D26 2.58905 0.00005 0.00000 0.00010 0.00010 2.58915 D27 0.57361 0.00001 0.00000 0.00002 0.00002 0.57363 D28 -0.02062 0.00009 0.00000 0.00020 0.00020 -0.02042 D29 3.11833 0.00062 0.00000 0.00139 0.00139 3.11972 D30 3.12675 -0.00029 0.00000 -0.00064 -0.00065 3.12611 D31 -0.01748 0.00024 0.00000 0.00055 0.00055 -0.01693 D32 2.49832 0.00028 0.00000 0.00062 0.00062 2.49894 D33 -1.65665 -0.00015 0.00000 -0.00033 -0.00033 -1.65698 D34 0.36189 -0.00007 0.00000 -0.00016 -0.00016 0.36172 D35 -0.64870 0.00064 0.00000 0.00142 0.00142 -0.64727 D36 1.47952 0.00021 0.00000 0.00048 0.00048 1.47999 D37 -2.78513 0.00029 0.00000 0.00064 0.00064 -2.78449 D38 0.73770 -0.00105 0.00000 -0.00236 -0.00236 0.73535 D39 -1.36860 -0.00074 0.00000 -0.00165 -0.00165 -1.37025 D40 2.88320 -0.00081 0.00000 -0.00180 -0.00180 2.88140 D41 -2.40637 -0.00055 0.00000 -0.00123 -0.00123 -2.40760 D42 1.77051 -0.00023 0.00000 -0.00052 -0.00053 1.76998 D43 -0.26087 -0.00030 0.00000 -0.00067 -0.00067 -0.26155 Item Value Threshold Converged? Maximum Force 0.022367 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.033786 0.001800 NO RMS Displacement 0.008134 0.001200 NO Predicted change in Energy=-2.105575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684240 -1.280668 -0.078545 2 1 0 1.069305 -1.500775 -1.093378 3 1 0 1.003307 -2.127166 0.558254 4 6 0 -0.855809 -1.228680 -0.128528 5 1 0 -1.271105 -1.967885 0.581969 6 1 0 -1.186174 -1.557179 -1.133746 7 6 0 -0.625813 1.293563 -0.282557 8 1 0 -1.143384 2.157231 -0.689660 9 6 0 0.715302 1.227151 -0.166085 10 1 0 1.381352 2.021999 -0.486198 11 6 0 1.351787 0.008020 0.433485 12 1 0 1.253774 0.061255 1.539092 13 6 0 -1.485966 0.147855 0.163225 14 1 0 -1.673971 0.248134 1.253258 15 1 0 -2.480387 0.200771 -0.321703 16 1 0 2.437285 -0.021288 0.224378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107524 0.000000 3 H 1.106288 1.767656 0.000000 4 C 1.541737 2.170492 2.176065 0.000000 5 H 2.175297 2.915904 2.280106 1.106210 0.000000 6 H 2.165261 2.256545 2.825168 1.107934 1.766230 7 C 2.895604 3.367370 3.881028 2.537386 3.435236 8 H 3.941170 4.294181 4.951932 3.444120 4.318557 9 C 2.509539 2.902891 3.443698 2.915631 3.835838 10 H 3.399964 3.588312 4.295272 3.962289 4.908735 11 C 1.538997 2.165080 2.167031 2.592058 3.287219 12 H 2.177585 3.066573 2.411217 2.982487 3.377648 13 C 2.609392 3.290356 3.395327 1.541773 2.167456 14 H 3.109999 4.011353 3.645943 2.181674 2.350249 15 H 3.502663 4.011365 4.281324 2.172533 2.642358 16 H 2.179671 2.407641 2.569530 3.525167 4.203482 6 7 8 9 10 6 H 0.000000 7 C 3.027418 0.000000 8 H 3.741108 1.086064 0.000000 9 C 3.507773 1.347800 2.143336 0.000000 10 H 4.452193 2.144948 2.536529 1.085301 0.000000 11 C 3.368577 2.465003 3.479431 1.500293 2.214227 12 H 3.964435 2.893067 3.886749 2.134689 2.821807 13 C 2.163134 1.500411 2.209609 2.473643 3.486500 14 H 3.032308 2.133139 2.775086 2.946461 3.937931 15 H 2.329118 2.152944 2.398063 3.360074 4.272816 16 H 4.163282 3.371703 4.289825 2.162473 2.407266 11 12 13 14 15 11 C 0.000000 12 H 1.111219 0.000000 13 C 2.854021 3.067032 0.000000 14 H 3.144025 2.947595 1.110663 0.000000 15 H 3.910629 4.174444 1.107623 1.770043 0.000000 16 H 1.105844 1.770872 3.927372 4.246600 4.952879 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 0.731465 -1.230826 -0.204394 2 1 0 1.038531 -1.390086 -1.256514 3 1 0 1.108997 -2.105175 0.358506 4 6 0 -0.808274 -1.200379 -0.132077 5 1 0 -1.158278 -1.983071 0.566915 6 1 0 -1.212409 -1.479592 -1.125170 7 6 0 -0.619916 1.329790 -0.165181 8 1 0 -1.177576 2.205844 -0.483113 9 6 0 0.726872 1.278255 -0.156696 10 1 0 1.356722 2.099481 -0.483431 11 6 0 1.422188 0.038829 0.324176 12 1 0 1.410281 0.031106 1.435305 13 6 0 -1.429422 0.148465 0.282483 14 1 0 -1.532795 0.187138 1.387648 15 1 0 -2.459241 0.211737 -0.120378 16 1 0 2.488287 0.037807 0.030369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5988659 4.5730528 2.5568299 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 146.2487233295 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.000384 -0.000053 -0.014096 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.155413244929E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.000643985 0.000290603 0.000544063 2 1 -0.000159744 0.000349361 -0.000005528 3 1 0.000002987 -0.000100610 -0.000317329 4 6 0.000531205 0.000326064 -0.000133852 5 1 -0.000062319 0.000208719 0.000041406 6 1 0.000252194 -0.000111137 0.000094246 7 6 0.012709831 -0.001270758 0.000636213 8 1 0.001000579 -0.000783289 0.000025430 9 6 -0.012696258 0.000383479 -0.000660397 10 1 -0.001103898 -0.000332138 0.000611308 11 6 -0.001382829 0.000468305 -0.000355669 12 1 0.000093333 0.000156799 -0.000117878 13 6 0.001135546 0.000546592 -0.000534997 14 1 0.000532331 -0.000012560 -0.000003591 15 1 -0.000038651 0.000020275 0.000401464 16 1 -0.000170322 -0.000139703 -0.000224891 ------------------------------------------------------------------- Cartesian Forces: Max 0.012709831 RMS 0.002641712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013925705 RMS 0.001568732 Search for a local minimum. Step number 61 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 10 11 12 13 14 15 61 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818895 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09292 -0.00012 0.00000 -0.00043 -0.00043 2.09249 R2 2.09058 -0.00010 0.00000 -0.00038 -0.00038 2.09021 R3 2.91346 -0.00216 0.00000 -0.00775 -0.00776 2.90570 R4 2.90828 -0.00104 0.00000 -0.00372 -0.00372 2.90456 R5 2.09043 -0.00009 0.00000 -0.00032 -0.00032 2.09011 R6 2.09369 -0.00013 0.00000 -0.00046 -0.00046 2.09323 R7 2.91353 -0.00105 0.00000 -0.00378 -0.00378 2.90975 R8 2.05236 -0.00111 0.00000 -0.00398 -0.00398 2.04838 R9 2.54697 -0.01393 0.00000 -0.05000 -0.05000 2.49698 R10 2.83537 -0.00098 0.00000 -0.00351 -0.00351 2.83186 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83514 -0.00098 0.00000 -0.00352 -0.00352 2.83163 R13 2.09990 -0.00012 0.00000 -0.00042 -0.00042 2.09948 R14 2.08974 -0.00012 0.00000 -0.00043 -0.00043 2.08931 R15 2.09885 -0.00009 0.00000 -0.00034 -0.00034 2.09851 R16 2.09310 -0.00014 0.00000 -0.00050 -0.00050 2.09260 A1 1.84949 -0.00016 0.00000 -0.00058 -0.00059 1.84890 A2 1.90106 0.00013 0.00000 0.00047 0.00047 1.90153 A3 1.89702 0.00032 0.00000 0.00116 0.00116 1.89818 A4 1.90981 0.00054 0.00000 0.00195 0.00195 1.91177 A5 1.90087 0.00046 0.00000 0.00167 0.00167 1.90254 A6 1.99965 -0.00123 0.00000 -0.00441 -0.00441 1.99524 A7 1.90885 0.00064 0.00000 0.00230 0.00230 1.91116 A8 1.89365 0.00015 0.00000 0.00054 0.00054 1.89419 A9 2.01778 -0.00144 0.00000 -0.00516 -0.00516 2.01262 A10 1.84696 -0.00018 0.00000 -0.00065 -0.00066 1.84630 A11 1.89825 0.00038 0.00000 0.00136 0.00136 1.89961 A12 1.89076 0.00054 0.00000 0.00194 0.00194 1.89270 A13 2.14810 -0.00102 0.00000 -0.00368 -0.00368 2.14442 A14 2.03242 0.00004 0.00000 0.00013 0.00012 2.03254 A15 2.10265 0.00099 0.00000 0.00354 0.00355 2.10620 A16 2.15206 -0.00102 0.00000 -0.00366 -0.00367 2.14839 A17 2.09060 0.00100 0.00000 0.00359 0.00359 2.09419 A18 2.04052 0.00002 0.00000 0.00008 0.00007 2.04059 A19 1.94277 0.00025 0.00000 0.00089 0.00089 1.94366 A20 1.91015 0.00027 0.00000 0.00096 0.00097 1.91112 A21 1.91843 -0.00042 0.00000 -0.00150 -0.00150 1.91692 A22 1.89787 -0.00027 0.00000 -0.00098 -0.00098 1.89688 A23 1.94164 0.00009 0.00000 0.00031 0.00031 1.94196 A24 1.85041 0.00009 0.00000 0.00031 0.00031 1.85072 A25 1.97276 0.00031 0.00000 0.00112 0.00112 1.97388 A26 1.91295 0.00016 0.00000 0.00057 0.00057 1.91351 A27 1.90367 -0.00034 0.00000 -0.00124 -0.00124 1.90243 A28 1.89619 -0.00042 0.00000 -0.00152 -0.00152 1.89467 A29 1.92637 0.00020 0.00000 0.00071 0.00071 1.92708 A30 1.84771 0.00009 0.00000 0.00032 0.00032 1.84803 D1 2.13697 0.00036 0.00000 0.00130 0.00130 2.13827 D2 0.13010 0.00015 0.00000 0.00055 0.00055 0.13065 D3 -1.99714 0.00033 0.00000 0.00117 0.00117 -1.99597 D4 0.12250 0.00019 0.00000 0.00067 0.00067 0.12317 D5 -1.88436 -0.00002 0.00000 -0.00008 -0.00008 -1.88444 D6 2.27158 0.00015 0.00000 0.00054 0.00054 2.27212 D7 -2.01769 0.00003 0.00000 0.00012 0.00012 -2.01757 D8 2.25862 -0.00017 0.00000 -0.00063 -0.00063 2.25800 D9 0.13138 0.00000 0.00000 -0.00001 -0.00001 0.13137 D10 1.37271 -0.00012 0.00000 -0.00044 -0.00044 1.37226 D11 -2.81212 -0.00013 0.00000 -0.00047 -0.00047 -2.81258 D12 -0.78660 -0.00011 0.00000 -0.00039 -0.00040 -0.78699 D13 -2.90305 0.00011 0.00000 0.00038 0.00038 -2.90267 D14 -0.80469 0.00010 0.00000 0.00035 0.00036 -0.80433 D15 1.22083 0.00012 0.00000 0.00043 0.00043 1.22126 D16 -0.75802 0.00031 0.00000 0.00110 0.00110 -0.75692 D17 1.34034 0.00030 0.00000 0.00108 0.00108 1.34142 D18 -2.91732 0.00032 0.00000 0.00115 0.00115 -2.91618 D19 0.55257 -0.00037 0.00000 -0.00131 -0.00132 0.55126 D20 -1.56525 -0.00015 0.00000 -0.00053 -0.00054 -1.56579 D21 2.70242 -0.00015 0.00000 -0.00053 -0.00054 2.70188 D22 2.70723 -0.00025 0.00000 -0.00091 -0.00092 2.70632 D23 0.58941 -0.00004 0.00000 -0.00013 -0.00014 0.58927 D24 -1.42611 -0.00004 0.00000 -0.00013 -0.00014 -1.42625 D25 -1.57621 0.00001 0.00000 0.00004 0.00004 -1.57617 D26 2.58915 0.00023 0.00000 0.00082 0.00082 2.58997 D27 0.57363 0.00023 0.00000 0.00082 0.00082 0.57445 D28 -0.02042 0.00009 0.00000 0.00033 0.00033 -0.02009 D29 3.11972 -0.00023 0.00000 -0.00081 -0.00081 3.11892 D30 3.12611 0.00060 0.00000 0.00215 0.00215 3.12825 D31 -0.01693 0.00028 0.00000 0.00101 0.00101 -0.01593 D32 2.49894 -0.00032 0.00000 -0.00116 -0.00115 2.49779 D33 -1.65698 -0.00021 0.00000 -0.00077 -0.00077 -1.65775 D34 0.36172 -0.00024 0.00000 -0.00087 -0.00087 0.36085 D35 -0.64727 -0.00080 0.00000 -0.00287 -0.00287 -0.65014 D36 1.47999 -0.00069 0.00000 -0.00248 -0.00249 1.47751 D37 -2.78449 -0.00072 0.00000 -0.00258 -0.00258 -2.78707 D38 0.73535 0.00045 0.00000 0.00163 0.00163 0.73698 D39 -1.37025 0.00014 0.00000 0.00051 0.00052 -1.36974 D40 2.88140 0.00015 0.00000 0.00055 0.00055 2.88195 D41 -2.40760 0.00015 0.00000 0.00056 0.00056 -2.40704 D42 1.76998 -0.00016 0.00000 -0.00056 -0.00056 1.76943 D43 -0.26155 -0.00014 0.00000 -0.00052 -0.00052 -0.26207 Item Value Threshold Converged? Maximum Force 0.013926 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.033743 0.001800 NO RMS Displacement 0.008191 0.001200 NO Predicted change in Energy=-4.122819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682029 -1.281065 -0.079001 2 1 0 1.067368 -1.500225 -1.093686 3 1 0 1.003513 -2.126878 0.557147 4 6 0 -0.853947 -1.229688 -0.128501 5 1 0 -1.271152 -1.967815 0.581732 6 1 0 -1.184932 -1.557943 -1.133328 7 6 0 -0.612837 1.289315 -0.281059 8 1 0 -1.125885 2.153302 -0.687595 9 6 0 0.701899 1.224480 -0.166110 10 1 0 1.363496 2.020483 -0.485499 11 6 0 1.342356 0.009223 0.432443 12 1 0 1.244191 0.063081 1.537782 13 6 0 -1.476366 0.148089 0.163445 14 1 0 -1.663084 0.249839 1.253378 15 1 0 -2.470564 0.204524 -0.320935 16 1 0 2.427658 -0.016384 0.223049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107296 0.000000 3 H 1.106089 1.766924 0.000000 4 C 1.537632 2.167077 2.173757 0.000000 5 H 2.173271 2.914506 2.280351 1.106040 0.000000 6 H 2.161900 2.253389 2.823240 1.107691 1.765463 7 C 2.885197 3.356335 3.871117 2.535110 3.433174 8 H 3.928590 4.280599 4.940005 3.439645 4.314615 9 C 2.507138 2.901376 3.441754 2.906030 3.826610 10 H 3.395565 3.585104 4.291538 3.950711 4.897640 11 C 1.537027 2.164052 2.166401 2.583274 3.280456 12 H 2.176406 3.065912 2.411533 2.974884 3.371279 13 C 2.599987 3.281448 3.388255 1.539775 2.166594 14 H 3.101364 4.003350 3.639266 2.180205 2.350045 15 H 3.493473 4.002534 4.275005 2.169665 2.640541 16 H 2.176666 2.405403 2.567877 3.516337 4.197372 6 7 8 9 10 6 H 0.000000 7 C 3.026637 0.000000 8 H 3.738382 1.083957 0.000000 9 C 3.498216 1.321343 2.115526 0.000000 10 H 4.440642 2.117143 2.501100 1.083209 0.000000 11 C 3.360779 2.443460 3.455976 1.498433 2.210935 12 H 3.957675 2.874089 3.865046 2.132176 2.817680 13 C 2.162660 1.498554 2.206351 2.451951 3.462919 14 H 3.032008 2.130265 2.771124 2.925409 3.913958 15 H 2.327900 2.151630 2.395900 3.335986 4.245563 16 H 4.155354 3.347175 4.261980 2.160887 2.404851 11 12 13 14 15 11 C 0.000000 12 H 1.110995 0.000000 13 C 2.834932 3.049174 0.000000 14 H 3.124820 2.927117 1.110483 0.000000 15 H 3.891539 4.156229 1.107356 1.769898 0.000000 16 H 1.105614 1.770715 3.907941 4.226893 4.933285 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 0.688811 -1.253731 -0.203812 2 1 0 0.990734 -1.422761 -1.255656 3 1 0 1.040099 -2.138808 0.358922 4 6 0 -0.845029 -1.173813 -0.131278 5 1 0 -1.222168 -1.943046 0.568272 6 1 0 -1.258719 -1.440230 -1.123680 7 6 0 -0.563261 1.345352 -0.165871 8 1 0 -1.087571 2.239071 -0.484191 9 6 0 0.754756 1.252098 -0.156828 10 1 0 1.406622 2.053323 -0.483097 11 6 0 1.413353 -0.005093 0.323817 12 1 0 1.401148 -0.010952 1.434729 13 6 0 -1.414131 0.195952 0.281970 14 1 0 -1.514780 0.240250 1.386995 15 1 0 -2.441044 0.295900 -0.120147 16 1 0 2.478686 -0.037337 0.029864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6349327 4.6053056 2.5776853 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 146.5755611326 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.000371 -0.000006 0.016282 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.134326751922E-02 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 0.000898860 -0.000811394 0.000336631 2 1 0.000117444 0.000249596 -0.000241887 3 1 0.000170797 -0.000264810 -0.000180213 4 6 -0.001013905 -0.000590738 -0.000373500 5 1 -0.000209405 0.000059060 0.000172193 6 1 -0.000038211 -0.000186001 -0.000136652 7 6 -0.020345244 0.001382846 -0.002674963 8 1 -0.001538781 0.000882904 -0.000905616 9 6 0.020526485 -0.000250498 0.001767980 10 1 0.001704216 0.001044586 0.000134905 11 6 0.001854046 -0.000971420 0.001127257 12 1 0.000206888 0.000049872 0.000172390 13 6 -0.002454340 -0.000533591 0.000290756 14 1 0.000318633 -0.000097781 0.000251858 15 1 -0.000391067 0.000118389 0.000381938 16 1 0.000193584 -0.000081021 -0.000123078 ------------------------------------------------------------------- Cartesian Forces: Max 0.020526485 RMS 0.004261415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022370821 RMS 0.002515796 Search for a local minimum. Step number 62 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 10 11 12 13 14 15 62 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813622 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09249 0.00021 0.00000 0.00048 0.00048 2.09296 R2 2.09021 0.00015 0.00000 0.00033 0.00033 2.09054 R3 2.90570 0.00347 0.00000 0.00776 0.00776 2.91346 R4 2.90456 0.00169 0.00000 0.00377 0.00377 2.90833 R5 2.09011 0.00015 0.00000 0.00034 0.00034 2.09045 R6 2.09323 0.00019 0.00000 0.00043 0.00043 2.09366 R7 2.90975 0.00168 0.00000 0.00374 0.00374 2.91350 R8 2.04838 0.00177 0.00000 0.00396 0.00396 2.05234 R9 2.49698 0.02237 0.00000 0.05000 0.05000 2.54698 R10 2.83186 0.00157 0.00000 0.00351 0.00351 2.83537 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83163 0.00159 0.00000 0.00356 0.00356 2.83519 R13 2.09948 0.00016 0.00000 0.00035 0.00035 2.09982 R14 2.08931 0.00022 0.00000 0.00048 0.00048 2.08979 R15 2.09851 0.00018 0.00000 0.00041 0.00041 2.09892 R16 2.09260 0.00019 0.00000 0.00042 0.00042 2.09303 A1 1.84890 0.00028 0.00000 0.00062 0.00061 1.84952 A2 1.90153 -0.00026 0.00000 -0.00058 -0.00057 1.90096 A3 1.89818 -0.00063 0.00000 -0.00141 -0.00141 1.89676 A4 1.91177 -0.00084 0.00000 -0.00188 -0.00188 1.90989 A5 1.90254 -0.00066 0.00000 -0.00148 -0.00148 1.90106 A6 1.99524 0.00200 0.00000 0.00447 0.00447 1.99971 A7 1.91116 -0.00100 0.00000 -0.00224 -0.00224 1.90892 A8 1.89419 -0.00023 0.00000 -0.00052 -0.00052 1.89367 A9 2.01262 0.00222 0.00000 0.00495 0.00495 2.01756 A10 1.84630 0.00031 0.00000 0.00070 0.00070 1.84700 A11 1.89961 -0.00066 0.00000 -0.00148 -0.00148 1.89813 A12 1.89270 -0.00077 0.00000 -0.00171 -0.00171 1.89099 A13 2.14442 0.00168 0.00000 0.00375 0.00375 2.14817 A14 2.03254 -0.00001 0.00000 -0.00002 -0.00002 2.03252 A15 2.10620 -0.00167 0.00000 -0.00373 -0.00372 2.10248 A16 2.14839 0.00164 0.00000 0.00367 0.00367 2.15206 A17 2.09419 -0.00159 0.00000 -0.00356 -0.00355 2.09064 A18 2.04059 -0.00005 0.00000 -0.00011 -0.00011 2.04048 A19 1.94366 -0.00044 0.00000 -0.00098 -0.00098 1.94269 A20 1.91112 -0.00032 0.00000 -0.00071 -0.00071 1.91041 A21 1.91692 0.00057 0.00000 0.00127 0.00127 1.91819 A22 1.89688 0.00053 0.00000 0.00119 0.00119 1.89807 A23 1.94196 -0.00023 0.00000 -0.00051 -0.00051 1.94145 A24 1.85072 -0.00010 0.00000 -0.00023 -0.00023 1.85049 A25 1.97388 -0.00055 0.00000 -0.00122 -0.00122 1.97266 A26 1.91351 -0.00034 0.00000 -0.00077 -0.00077 1.91274 A27 1.90243 0.00066 0.00000 0.00147 0.00147 1.90390 A28 1.89467 0.00054 0.00000 0.00120 0.00120 1.89587 A29 1.92708 -0.00016 0.00000 -0.00036 -0.00036 1.92672 A30 1.84803 -0.00012 0.00000 -0.00027 -0.00027 1.84776 D1 2.13827 -0.00010 0.00000 -0.00023 -0.00023 2.13804 D2 0.13065 0.00019 0.00000 0.00042 0.00042 0.13108 D3 -1.99597 -0.00016 0.00000 -0.00035 -0.00036 -1.99633 D4 0.12317 0.00017 0.00000 0.00039 0.00039 0.12356 D5 -1.88444 0.00046 0.00000 0.00104 0.00104 -1.88340 D6 2.27212 0.00012 0.00000 0.00026 0.00026 2.27238 D7 -2.01757 0.00026 0.00000 0.00058 0.00058 -2.01699 D8 2.25800 0.00055 0.00000 0.00123 0.00123 2.25923 D9 0.13137 0.00020 0.00000 0.00045 0.00045 0.13183 D10 1.37226 -0.00009 0.00000 -0.00019 -0.00019 1.37207 D11 -2.81258 0.00009 0.00000 0.00020 0.00020 -2.81239 D12 -0.78699 0.00011 0.00000 0.00024 0.00023 -0.78676 D13 -2.90267 -0.00045 0.00000 -0.00102 -0.00102 -2.90369 D14 -0.80433 -0.00028 0.00000 -0.00063 -0.00063 -0.80496 D15 1.22126 -0.00026 0.00000 -0.00059 -0.00059 1.22067 D16 -0.75692 -0.00065 0.00000 -0.00145 -0.00145 -0.75837 D17 1.34142 -0.00047 0.00000 -0.00106 -0.00106 1.34036 D18 -2.91618 -0.00046 0.00000 -0.00102 -0.00102 -2.91720 D19 0.55126 0.00074 0.00000 0.00165 0.00165 0.55291 D20 -1.56579 0.00067 0.00000 0.00150 0.00150 -1.56429 D21 2.70188 0.00064 0.00000 0.00142 0.00142 2.70330 D22 2.70632 0.00049 0.00000 0.00109 0.00109 2.70741 D23 0.58927 0.00042 0.00000 0.00094 0.00094 0.59021 D24 -1.42625 0.00039 0.00000 0.00086 0.00086 -1.42539 D25 -1.57617 0.00011 0.00000 0.00024 0.00024 -1.57593 D26 2.58997 0.00004 0.00000 0.00008 0.00009 2.59006 D27 0.57445 0.00000 0.00000 0.00001 0.00001 0.57446 D28 -0.02009 0.00009 0.00000 0.00020 0.00020 -0.01989 D29 3.11892 0.00063 0.00000 0.00140 0.00140 3.12032 D30 3.12825 -0.00030 0.00000 -0.00067 -0.00068 3.12758 D31 -0.01593 0.00023 0.00000 0.00052 0.00052 -0.01540 D32 2.49779 0.00027 0.00000 0.00061 0.00061 2.49840 D33 -1.65775 -0.00015 0.00000 -0.00033 -0.00032 -1.65808 D34 0.36085 -0.00007 0.00000 -0.00016 -0.00016 0.36069 D35 -0.65014 0.00065 0.00000 0.00145 0.00145 -0.64869 D36 1.47751 0.00023 0.00000 0.00052 0.00052 1.47802 D37 -2.78707 0.00030 0.00000 0.00068 0.00068 -2.78640 D38 0.73698 -0.00105 0.00000 -0.00234 -0.00234 0.73463 D39 -1.36974 -0.00073 0.00000 -0.00163 -0.00163 -1.37136 D40 2.88195 -0.00079 0.00000 -0.00177 -0.00177 2.88018 D41 -2.40704 -0.00054 0.00000 -0.00121 -0.00121 -2.40826 D42 1.76943 -0.00022 0.00000 -0.00050 -0.00050 1.76893 D43 -0.26207 -0.00029 0.00000 -0.00064 -0.00064 -0.26271 Item Value Threshold Converged? Maximum Force 0.022371 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.033787 0.001800 NO RMS Displacement 0.008134 0.001200 NO Predicted change in Energy=-2.117921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684123 -1.280593 -0.078599 2 1 0 1.069120 -1.499968 -1.093643 3 1 0 1.003370 -2.127435 0.557610 4 6 0 -0.855932 -1.228770 -0.128554 5 1 0 -1.271204 -1.967720 0.582234 6 1 0 -1.186315 -1.557588 -1.133643 7 6 0 -0.625777 1.293313 -0.283383 8 1 0 -1.143252 2.156756 -0.691055 9 6 0 0.715257 1.227204 -0.165789 10 1 0 1.381376 2.022336 -0.485051 11 6 0 1.351612 0.007997 0.433825 12 1 0 1.253785 0.061115 1.539415 13 6 0 -1.485915 0.147852 0.163069 14 1 0 -1.672836 0.248479 1.253295 15 1 0 -2.480752 0.200710 -0.320917 16 1 0 2.437082 -0.021351 0.224448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107548 0.000000 3 H 1.106265 1.767675 0.000000 4 C 1.541736 2.170431 2.176102 0.000000 5 H 2.175350 2.916243 2.280307 1.106217 0.000000 6 H 2.165267 2.256525 2.824850 1.107916 1.766252 7 C 2.895301 3.366247 3.881097 2.537291 3.435143 8 H 3.940783 4.292820 4.951913 3.443944 4.318441 9 C 2.509505 2.902344 3.443823 2.915789 3.835766 10 H 3.400104 3.588108 4.295420 3.962616 4.908750 11 C 1.539020 2.164930 2.167179 2.592125 3.287042 12 H 2.177765 3.066606 2.411721 2.982755 3.377563 13 C 2.609200 3.289809 3.395458 1.541756 2.167359 14 H 3.109222 4.010425 3.645686 2.181537 2.350142 15 H 3.502772 4.011359 4.281492 2.172662 2.642116 16 H 2.179539 2.407279 2.569459 3.525111 4.203302 6 7 8 9 10 6 H 0.000000 7 C 3.027339 0.000000 8 H 3.740868 1.086052 0.000000 9 C 3.508245 1.347803 2.143369 0.000000 10 H 4.453040 2.144949 2.536583 1.085301 0.000000 11 C 3.368840 2.465055 3.479493 1.500316 2.214223 12 H 3.964785 2.893728 3.887479 2.134829 2.821547 13 C 2.163273 1.500413 2.209670 2.473521 3.486418 14 H 3.032500 2.132930 2.775333 2.945283 3.936575 15 H 2.329743 2.153165 2.398337 3.360391 4.273323 16 H 4.163344 3.371549 4.289649 2.162372 2.407190 11 12 13 14 15 11 C 0.000000 12 H 1.111179 0.000000 13 C 2.853845 3.067215 0.000000 14 H 3.142714 2.946537 1.110701 0.000000 15 H 3.910727 4.174577 1.107581 1.770071 0.000000 16 H 1.105868 1.770912 3.927124 4.245322 4.952961 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 0.728049 -1.232662 -0.204638 2 1 0 1.034371 -1.391924 -1.257000 3 1 0 1.103500 -2.108369 0.357498 4 6 0 -0.811589 -1.198270 -0.131967 5 1 0 -1.163490 -1.979835 0.567346 6 1 0 -1.216689 -1.476655 -1.124879 7 6 0 -0.616377 1.331275 -0.165745 8 1 0 -1.171708 2.208646 -0.484078 9 6 0 0.730276 1.276378 -0.156415 10 1 0 1.362380 2.096181 -0.482369 11 6 0 1.422253 0.034983 0.324266 12 1 0 1.410751 0.027096 1.435358 13 6 0 -1.428876 0.152296 0.282688 14 1 0 -1.530814 0.191515 1.388006 15 1 0 -2.458950 0.218236 -0.118979 16 1 0 2.488233 0.031106 0.029959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990205 4.5730852 2.5570212 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 146.2499621697 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.000385 -0.000052 -0.014945 Ang= -1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.156041136273E-02 A.U. after 11 cycles NFock= 10 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 -0.000642000 0.000299558 0.000516378 2 1 -0.000160239 0.000335597 -0.000001828 3 1 0.000003743 -0.000093272 -0.000307461 4 6 0.000532674 0.000323485 -0.000111092 5 1 -0.000056983 0.000200177 0.000034836 6 1 0.000245286 -0.000103388 0.000093247 7 6 0.012702045 -0.001244952 0.000703342 8 1 0.001000316 -0.000784858 0.000021265 9 6 -0.012693783 0.000376527 -0.000679754 10 1 -0.001102827 -0.000342529 0.000588197 11 6 -0.001371925 0.000468783 -0.000379496 12 1 0.000081224 0.000152179 -0.000117656 13 6 0.001149210 0.000540908 -0.000531275 14 1 0.000511928 -0.000013630 -0.000008234 15 1 -0.000031370 0.000020883 0.000385764 16 1 -0.000167300 -0.000135468 -0.000206234 ------------------------------------------------------------------- Cartesian Forces: Max 0.012702045 RMS 0.002640394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013921269 RMS 0.001567915 Search for a local minimum. Step number 63 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 10 11 12 13 14 15 63 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818735 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09296 -0.00012 0.00000 -0.00043 -0.00043 2.09253 R2 2.09054 -0.00010 0.00000 -0.00037 -0.00037 2.09016 R3 2.91346 -0.00216 0.00000 -0.00776 -0.00776 2.90570 R4 2.90833 -0.00104 0.00000 -0.00373 -0.00373 2.90460 R5 2.09045 -0.00009 0.00000 -0.00032 -0.00032 2.09012 R6 2.09366 -0.00013 0.00000 -0.00046 -0.00046 2.09320 R7 2.91350 -0.00105 0.00000 -0.00377 -0.00377 2.90973 R8 2.05234 -0.00111 0.00000 -0.00398 -0.00398 2.04836 R9 2.54698 -0.01392 0.00000 -0.05000 -0.05000 2.49698 R10 2.83537 -0.00098 0.00000 -0.00351 -0.00351 2.83186 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83519 -0.00098 0.00000 -0.00352 -0.00352 2.83167 R13 2.09982 -0.00012 0.00000 -0.00042 -0.00042 2.09940 R14 2.08979 -0.00012 0.00000 -0.00044 -0.00044 2.08935 R15 2.09892 -0.00010 0.00000 -0.00034 -0.00034 2.09858 R16 2.09303 -0.00014 0.00000 -0.00050 -0.00050 2.09252 A1 1.84952 -0.00016 0.00000 -0.00059 -0.00059 1.84893 A2 1.90096 0.00013 0.00000 0.00047 0.00047 1.90143 A3 1.89676 0.00033 0.00000 0.00117 0.00117 1.89793 A4 1.90989 0.00054 0.00000 0.00195 0.00195 1.91184 A5 1.90106 0.00046 0.00000 0.00166 0.00167 1.90273 A6 1.99971 -0.00123 0.00000 -0.00441 -0.00442 1.99529 A7 1.90892 0.00064 0.00000 0.00230 0.00231 1.91123 A8 1.89367 0.00015 0.00000 0.00054 0.00054 1.89421 A9 2.01756 -0.00143 0.00000 -0.00515 -0.00516 2.01241 A10 1.84700 -0.00018 0.00000 -0.00066 -0.00066 1.84634 A11 1.89813 0.00038 0.00000 0.00137 0.00137 1.89950 A12 1.89099 0.00054 0.00000 0.00193 0.00193 1.89291 A13 2.14817 -0.00102 0.00000 -0.00368 -0.00368 2.14449 A14 2.03252 0.00004 0.00000 0.00013 0.00012 2.03265 A15 2.10248 0.00099 0.00000 0.00354 0.00355 2.10602 A16 2.15206 -0.00102 0.00000 -0.00367 -0.00367 2.14839 A17 2.09064 0.00100 0.00000 0.00359 0.00359 2.09424 A18 2.04048 0.00002 0.00000 0.00008 0.00007 2.04056 A19 1.94269 0.00025 0.00000 0.00089 0.00089 1.94357 A20 1.91041 0.00027 0.00000 0.00095 0.00096 1.91136 A21 1.91819 -0.00042 0.00000 -0.00149 -0.00149 1.91670 A22 1.89807 -0.00028 0.00000 -0.00099 -0.00099 1.89708 A23 1.94145 0.00009 0.00000 0.00033 0.00033 1.94177 A24 1.85049 0.00008 0.00000 0.00030 0.00030 1.85079 A25 1.97266 0.00031 0.00000 0.00112 0.00113 1.97379 A26 1.91274 0.00016 0.00000 0.00057 0.00057 1.91332 A27 1.90390 -0.00035 0.00000 -0.00124 -0.00125 1.90265 A28 1.89587 -0.00042 0.00000 -0.00151 -0.00151 1.89436 A29 1.92672 0.00019 0.00000 0.00070 0.00070 1.92742 A30 1.84776 0.00009 0.00000 0.00031 0.00031 1.84807 D1 2.13804 0.00035 0.00000 0.00126 0.00127 2.13931 D2 0.13108 0.00014 0.00000 0.00052 0.00052 0.13160 D3 -1.99633 0.00032 0.00000 0.00115 0.00115 -1.99518 D4 0.12356 0.00018 0.00000 0.00064 0.00064 0.12420 D5 -1.88340 -0.00003 0.00000 -0.00011 -0.00011 -1.88351 D6 2.27238 0.00015 0.00000 0.00053 0.00052 2.27290 D7 -2.01699 0.00003 0.00000 0.00010 0.00010 -2.01689 D8 2.25923 -0.00018 0.00000 -0.00064 -0.00064 2.25859 D9 0.13183 0.00000 0.00000 -0.00001 -0.00001 0.13181 D10 1.37207 -0.00012 0.00000 -0.00043 -0.00043 1.37164 D11 -2.81239 -0.00013 0.00000 -0.00047 -0.00047 -2.81286 D12 -0.78676 -0.00011 0.00000 -0.00040 -0.00041 -0.78717 D13 -2.90369 0.00011 0.00000 0.00039 0.00039 -2.90329 D14 -0.80496 0.00010 0.00000 0.00035 0.00035 -0.80460 D15 1.22067 0.00012 0.00000 0.00041 0.00042 1.22109 D16 -0.75837 0.00031 0.00000 0.00110 0.00110 -0.75727 D17 1.34036 0.00030 0.00000 0.00106 0.00106 1.34142 D18 -2.91720 0.00031 0.00000 0.00113 0.00113 -2.91607 D19 0.55291 -0.00037 0.00000 -0.00133 -0.00133 0.55158 D20 -1.56429 -0.00016 0.00000 -0.00057 -0.00057 -1.56486 D21 2.70330 -0.00016 0.00000 -0.00057 -0.00057 2.70273 D22 2.70741 -0.00026 0.00000 -0.00092 -0.00092 2.70649 D23 0.59021 -0.00004 0.00000 -0.00016 -0.00016 0.59004 D24 -1.42539 -0.00004 0.00000 -0.00015 -0.00016 -1.42554 D25 -1.57593 0.00001 0.00000 0.00003 0.00003 -1.57590 D26 2.59006 0.00022 0.00000 0.00079 0.00079 2.59085 D27 0.57446 0.00022 0.00000 0.00080 0.00080 0.57526 D28 -0.01989 0.00009 0.00000 0.00034 0.00034 -0.01955 D29 3.12032 -0.00022 0.00000 -0.00079 -0.00079 3.11953 D30 3.12758 0.00059 0.00000 0.00210 0.00210 3.12968 D31 -0.01540 0.00027 0.00000 0.00097 0.00097 -0.01443 D32 2.49840 -0.00033 0.00000 -0.00117 -0.00117 2.49723 D33 -1.65808 -0.00021 0.00000 -0.00077 -0.00077 -1.65884 D34 0.36069 -0.00024 0.00000 -0.00087 -0.00087 0.35982 D35 -0.64869 -0.00079 0.00000 -0.00283 -0.00283 -0.65152 D36 1.47802 -0.00068 0.00000 -0.00243 -0.00243 1.47559 D37 -2.78640 -0.00071 0.00000 -0.00253 -0.00254 -2.78893 D38 0.73463 0.00046 0.00000 0.00165 0.00165 0.73628 D39 -1.37136 0.00015 0.00000 0.00055 0.00055 -1.37081 D40 2.88018 0.00017 0.00000 0.00059 0.00059 2.88078 D41 -2.40826 0.00016 0.00000 0.00058 0.00058 -2.40768 D42 1.76893 -0.00014 0.00000 -0.00051 -0.00051 1.76841 D43 -0.26271 -0.00013 0.00000 -0.00047 -0.00047 -0.26318 Item Value Threshold Converged? Maximum Force 0.013921 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.033747 0.001800 NO RMS Displacement 0.008190 0.001200 NO Predicted change in Energy=-4.303587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681916 -1.280990 -0.079058 2 1 0 1.067184 -1.499436 -1.093950 3 1 0 1.003579 -2.127139 0.556512 4 6 0 -0.854064 -1.229774 -0.128521 5 1 0 -1.271245 -1.967657 0.581990 6 1 0 -1.185070 -1.558332 -1.133224 7 6 0 -0.612803 1.289078 -0.281850 8 1 0 -1.125756 2.152835 -0.688961 9 6 0 0.701855 1.224528 -0.165827 10 1 0 1.363518 2.020805 -0.484395 11 6 0 1.342186 0.009198 0.432771 12 1 0 1.244195 0.062941 1.538092 13 6 0 -1.476315 0.148089 0.163300 14 1 0 -1.661983 0.250170 1.253420 15 1 0 -2.470916 0.204470 -0.320166 16 1 0 2.427463 -0.016447 0.223127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107319 0.000000 3 H 1.106067 1.766941 0.000000 4 C 1.537630 2.167018 2.173792 0.000000 5 H 2.173323 2.914834 2.280550 1.106046 0.000000 6 H 2.161903 2.253366 2.822930 1.107675 1.765484 7 C 2.884904 3.355246 3.871185 2.535020 3.433087 8 H 3.928208 4.279263 4.939985 3.439470 4.314504 9 C 2.507100 2.900838 3.441872 2.906178 3.826539 10 H 3.395693 3.584895 4.291676 3.951022 4.897651 11 C 1.537046 2.163904 2.166542 2.583334 3.280281 12 H 2.176576 3.065942 2.412020 2.975130 3.371186 13 C 2.599801 3.280915 3.388385 1.539760 2.166504 14 H 3.100615 4.002452 3.639025 2.180075 2.349947 15 H 3.493576 4.002523 4.275170 2.169791 2.640309 16 H 2.176538 2.405059 2.567802 3.516281 4.197194 6 7 8 9 10 6 H 0.000000 7 C 3.026561 0.000000 8 H 3.738135 1.083945 0.000000 9 C 3.498665 1.321346 2.115558 0.000000 10 H 4.441453 2.117143 2.501153 1.083209 0.000000 11 C 3.361029 2.443513 3.456038 1.498455 2.210930 12 H 3.958002 2.874725 3.865759 2.132313 2.817433 13 C 2.162792 1.498555 2.206411 2.451830 3.462835 14 H 3.032193 2.130062 2.771375 2.924272 3.912648 15 H 2.328504 2.151842 2.396162 3.336288 4.246048 16 H 4.155417 3.347031 4.261814 2.160793 2.404779 11 12 13 14 15 11 C 0.000000 12 H 1.110957 0.000000 13 C 2.834758 3.049340 0.000000 14 H 3.123550 2.926084 1.110520 0.000000 15 H 3.891631 4.156345 1.107316 1.769925 0.000000 16 H 1.105637 1.770751 3.907701 4.225654 4.933364 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 0.683387 -1.256517 -0.204051 2 1 0 0.984309 -1.426016 -1.256131 3 1 0 1.031167 -2.143423 0.357936 4 6 0 -0.850092 -1.170278 -0.131170 5 1 0 -1.230289 -1.937735 0.568686 6 1 0 -1.265126 -1.435175 -1.123399 7 6 0 -0.557588 1.347564 -0.166413 8 1 0 -1.078131 2.243320 -0.485151 9 6 0 0.760037 1.248960 -0.156556 10 1 0 1.415356 2.047671 -0.482070 11 6 0 1.413282 -0.011116 0.323908 12 1 0 1.401448 -0.017129 1.434786 13 6 0 -1.413149 0.201939 0.282167 14 1 0 -1.512316 0.246875 1.387338 15 1 0 -2.440045 0.306166 -0.118795 16 1 0 2.478364 -0.047869 0.029488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6352147 4.6052149 2.5778771 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 146.5768100689 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.000372 -0.000004 0.017061 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.134897839891E-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 0.000900932 -0.000804102 0.000309937 2 1 0.000117026 0.000236367 -0.000238761 3 1 0.000171515 -0.000257933 -0.000170698 4 6 -0.001013639 -0.000592718 -0.000352860 5 1 -0.000204182 0.000051046 0.000166236 6 1 -0.000045099 -0.000178647 -0.000137416 7 6 -0.020349309 0.001400059 -0.002638829 8 1 -0.001538600 0.000880860 -0.000910493 9 6 0.020527720 -0.000249779 0.001774669 10 1 0.001705556 0.001035393 0.000114736 11 6 0.001864030 -0.000968737 0.001107263 12 1 0.000195141 0.000045527 0.000172505 13 6 -0.002442363 -0.000540635 0.000294519 14 1 0.000298899 -0.000098829 0.000247768 15 1 -0.000384168 0.000118806 0.000366949 16 1 0.000196541 -0.000076678 -0.000105527 ------------------------------------------------------------------- Cartesian Forces: Max 0.020527720 RMS 0.004261218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022374427 RMS 0.002516047 Search for a local minimum. Step number 64 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 10 11 12 13 14 15 64 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813685 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09253 0.00021 0.00000 0.00048 0.00048 2.09301 R2 2.09016 0.00015 0.00000 0.00033 0.00033 2.09050 R3 2.90570 0.00347 0.00000 0.00776 0.00776 2.91346 R4 2.90460 0.00169 0.00000 0.00377 0.00377 2.90837 R5 2.09012 0.00015 0.00000 0.00033 0.00033 2.09046 R6 2.09320 0.00019 0.00000 0.00043 0.00043 2.09363 R7 2.90973 0.00167 0.00000 0.00374 0.00374 2.91347 R8 2.04836 0.00177 0.00000 0.00396 0.00396 2.05232 R9 2.49698 0.02237 0.00000 0.05000 0.05000 2.54698 R10 2.83186 0.00157 0.00000 0.00351 0.00352 2.83537 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83167 0.00159 0.00000 0.00356 0.00356 2.83523 R13 2.09940 0.00016 0.00000 0.00035 0.00035 2.09975 R14 2.08935 0.00021 0.00000 0.00048 0.00048 2.08983 R15 2.09858 0.00018 0.00000 0.00041 0.00041 2.09899 R16 2.09252 0.00019 0.00000 0.00043 0.00043 2.09295 A1 1.84893 0.00028 0.00000 0.00062 0.00061 1.84954 A2 1.90143 -0.00026 0.00000 -0.00057 -0.00057 1.90086 A3 1.89793 -0.00063 0.00000 -0.00140 -0.00140 1.89653 A4 1.91184 -0.00084 0.00000 -0.00188 -0.00188 1.90996 A5 1.90273 -0.00067 0.00000 -0.00149 -0.00149 1.90124 A6 1.99529 0.00200 0.00000 0.00447 0.00447 1.99976 A7 1.91123 -0.00100 0.00000 -0.00224 -0.00224 1.90898 A8 1.89421 -0.00023 0.00000 -0.00052 -0.00052 1.89369 A9 2.01241 0.00222 0.00000 0.00495 0.00495 2.01736 A10 1.84634 0.00031 0.00000 0.00070 0.00070 1.84704 A11 1.89950 -0.00066 0.00000 -0.00147 -0.00147 1.89803 A12 1.89291 -0.00077 0.00000 -0.00172 -0.00172 1.89119 A13 2.14449 0.00168 0.00000 0.00375 0.00375 2.14824 A14 2.03265 -0.00001 0.00000 -0.00002 -0.00003 2.03262 A15 2.10602 -0.00166 0.00000 -0.00372 -0.00372 2.10231 A16 2.14839 0.00164 0.00000 0.00367 0.00367 2.15206 A17 2.09424 -0.00159 0.00000 -0.00356 -0.00356 2.09068 A18 2.04056 -0.00005 0.00000 -0.00011 -0.00011 2.04045 A19 1.94357 -0.00043 0.00000 -0.00097 -0.00097 1.94260 A20 1.91136 -0.00032 0.00000 -0.00072 -0.00072 1.91065 A21 1.91670 0.00057 0.00000 0.00127 0.00127 1.91798 A22 1.89708 0.00053 0.00000 0.00118 0.00118 1.89826 A23 1.94177 -0.00023 0.00000 -0.00050 -0.00050 1.94127 A24 1.85079 -0.00010 0.00000 -0.00023 -0.00023 1.85056 A25 1.97379 -0.00055 0.00000 -0.00122 -0.00122 1.97257 A26 1.91332 -0.00034 0.00000 -0.00077 -0.00077 1.91255 A27 1.90265 0.00066 0.00000 0.00147 0.00147 1.90413 A28 1.89436 0.00054 0.00000 0.00121 0.00121 1.89557 A29 1.92742 -0.00017 0.00000 -0.00037 -0.00037 1.92705 A30 1.84807 -0.00012 0.00000 -0.00027 -0.00027 1.84780 D1 2.13931 -0.00011 0.00000 -0.00025 -0.00025 2.13906 D2 0.13160 0.00018 0.00000 0.00040 0.00040 0.13200 D3 -1.99518 -0.00016 0.00000 -0.00037 -0.00037 -1.99554 D4 0.12420 0.00016 0.00000 0.00037 0.00037 0.12457 D5 -1.88351 0.00046 0.00000 0.00102 0.00102 -1.88249 D6 2.27290 0.00011 0.00000 0.00025 0.00025 2.27315 D7 -2.01689 0.00026 0.00000 0.00057 0.00057 -2.01631 D8 2.25859 0.00055 0.00000 0.00122 0.00122 2.25981 D9 0.13181 0.00020 0.00000 0.00045 0.00045 0.13227 D10 1.37164 -0.00008 0.00000 -0.00018 -0.00018 1.37145 D11 -2.81286 0.00009 0.00000 0.00020 0.00020 -2.81266 D12 -0.78717 0.00010 0.00000 0.00023 0.00023 -0.78694 D13 -2.90329 -0.00045 0.00000 -0.00101 -0.00101 -2.90430 D14 -0.80460 -0.00028 0.00000 -0.00063 -0.00063 -0.80523 D15 1.22109 -0.00027 0.00000 -0.00059 -0.00059 1.22049 D16 -0.75727 -0.00065 0.00000 -0.00145 -0.00145 -0.75871 D17 1.34142 -0.00048 0.00000 -0.00107 -0.00107 1.34036 D18 -2.91607 -0.00046 0.00000 -0.00103 -0.00103 -2.91710 D19 0.55158 0.00074 0.00000 0.00165 0.00165 0.55322 D20 -1.56486 0.00066 0.00000 0.00148 0.00148 -1.56339 D21 2.70273 0.00063 0.00000 0.00141 0.00140 2.70414 D22 2.70649 0.00049 0.00000 0.00109 0.00109 2.70758 D23 0.59004 0.00041 0.00000 0.00092 0.00092 0.59097 D24 -1.42554 0.00038 0.00000 0.00085 0.00085 -1.42469 D25 -1.57590 0.00011 0.00000 0.00024 0.00024 -1.57566 D26 2.59085 0.00003 0.00000 0.00007 0.00007 2.59092 D27 0.57526 0.00000 0.00000 -0.00001 0.00000 0.57526 D28 -0.01955 0.00009 0.00000 0.00021 0.00021 -0.01934 D29 3.11953 0.00063 0.00000 0.00141 0.00141 3.12094 D30 3.12968 -0.00031 0.00000 -0.00070 -0.00070 3.12897 D31 -0.01443 0.00022 0.00000 0.00050 0.00050 -0.01394 D32 2.49723 0.00027 0.00000 0.00060 0.00061 2.49783 D33 -1.65884 -0.00014 0.00000 -0.00032 -0.00032 -1.65916 D34 0.35982 -0.00007 0.00000 -0.00016 -0.00016 0.35966 D35 -0.65152 0.00066 0.00000 0.00148 0.00148 -0.65004 D36 1.47559 0.00025 0.00000 0.00055 0.00055 1.47614 D37 -2.78893 0.00032 0.00000 0.00071 0.00071 -2.78822 D38 0.73628 -0.00104 0.00000 -0.00233 -0.00233 0.73395 D39 -1.37081 -0.00072 0.00000 -0.00160 -0.00160 -1.37242 D40 2.88078 -0.00078 0.00000 -0.00174 -0.00174 2.87903 D41 -2.40768 -0.00054 0.00000 -0.00120 -0.00120 -2.40887 D42 1.76841 -0.00021 0.00000 -0.00047 -0.00047 1.76794 D43 -0.26318 -0.00027 0.00000 -0.00061 -0.00061 -0.26379 Item Value Threshold Converged? Maximum Force 0.022374 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.033789 0.001800 NO RMS Displacement 0.008135 0.001200 NO Predicted change in Energy=-2.127873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684012 -1.280518 -0.078658 2 1 0 1.068936 -1.499190 -1.093906 3 1 0 1.003439 -2.127691 0.556981 4 6 0 -0.856049 -1.228855 -0.128571 5 1 0 -1.271295 -1.967568 0.582487 6 1 0 -1.186455 -1.557969 -1.133539 7 6 0 -0.625741 1.293075 -0.284167 8 1 0 -1.143122 2.156285 -0.692420 9 6 0 0.715216 1.227256 -0.165500 10 1 0 1.381398 2.022658 -0.483957 11 6 0 1.351445 0.007975 0.434150 12 1 0 1.253786 0.060974 1.539723 13 6 0 -1.485865 0.147851 0.162928 14 1 0 -1.671755 0.248808 1.253336 15 1 0 -2.481097 0.200658 -0.320159 16 1 0 2.436891 -0.021411 0.224533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107571 0.000000 3 H 1.106243 1.767692 0.000000 4 C 1.541735 2.170373 2.176139 0.000000 5 H 2.175403 2.916565 2.280505 1.106223 0.000000 6 H 2.165271 2.256505 2.824549 1.107901 1.766271 7 C 2.895008 3.365168 3.881160 2.537200 3.435058 8 H 3.940398 4.291490 4.951886 3.443764 4.318331 9 C 2.509471 2.901821 3.443940 2.915943 3.835703 10 H 3.400233 3.587908 4.295557 3.962929 4.908767 11 C 1.539043 2.164790 2.167318 2.592187 3.286874 12 H 2.177934 3.066640 2.412200 2.982996 3.377472 13 C 2.609017 3.289283 3.395586 1.541740 2.167273 14 H 3.108486 4.009543 3.645452 2.181406 2.350049 15 H 3.502874 4.011347 4.281656 2.172786 2.641893 16 H 2.179417 2.406951 2.569382 3.525061 4.203130 6 7 8 9 10 6 H 0.000000 7 C 3.027257 0.000000 8 H 3.740607 1.086041 0.000000 9 C 3.508694 1.347806 2.143400 0.000000 10 H 4.453843 2.144951 2.536635 1.085301 0.000000 11 C 3.369090 2.465102 3.479549 1.500338 2.214219 12 H 3.965107 2.894351 3.888182 2.134960 2.821307 13 C 2.163399 1.500415 2.209728 2.473406 3.486339 14 H 3.032677 2.132735 2.775588 2.944162 3.935287 15 H 2.330334 2.153374 2.398590 3.360691 4.273803 16 H 4.163412 3.371404 4.289482 2.162281 2.407123 11 12 13 14 15 11 C 0.000000 12 H 1.111142 0.000000 13 C 2.853674 3.067376 0.000000 14 H 3.141466 2.945520 1.110738 0.000000 15 H 3.910817 4.174689 1.107542 1.770097 0.000000 16 H 1.105891 1.770946 3.926889 4.244105 4.953041 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 0.724742 -1.234428 -0.204879 2 1 0 1.030343 -1.393695 -1.257473 3 1 0 1.098178 -2.111440 0.356520 4 6 0 -0.814789 -1.196221 -0.131857 5 1 0 -1.168522 -1.976701 0.567754 6 1 0 -1.220822 -1.473789 -1.124599 7 6 0 -0.612948 1.332703 -0.166282 8 1 0 -1.166024 2.211330 -0.485040 9 6 0 0.733565 1.274555 -0.156141 10 1 0 1.367845 2.092968 -0.481357 11 6 0 1.422305 0.031262 0.324354 12 1 0 1.411176 0.023211 1.435411 13 6 0 -1.428340 0.156001 0.282886 14 1 0 -1.528910 0.195735 1.388348 15 1 0 -2.458646 0.224528 -0.117642 16 1 0 2.488169 0.024623 0.029589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991788 4.5731077 2.5572073 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 146.2511641511 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.000385 -0.000051 -0.015767 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.156615715537E-02 A.U. after 11 cycles NFock= 10 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 -0.000639800 0.000307587 0.000490791 2 1 -0.000160636 0.000322888 0.000001619 3 1 0.000004233 -0.000086400 -0.000298122 4 6 0.000534112 0.000321400 -0.000091585 5 1 -0.000051884 0.000192476 0.000029153 6 1 0.000238795 -0.000096442 0.000092490 7 6 0.012694613 -0.001221102 0.000765054 8 1 0.000999976 -0.000785647 0.000018994 9 6 -0.012691224 0.000369427 -0.000699152 10 1 -0.001101764 -0.000352374 0.000566286 11 6 -0.001361865 0.000469496 -0.000400033 12 1 0.000069755 0.000147707 -0.000117507 13 6 0.001161879 0.000535474 -0.000526900 14 1 0.000492783 -0.000014408 -0.000012591 15 1 -0.000024444 0.000021209 0.000370760 16 1 -0.000164528 -0.000131292 -0.000189258 ------------------------------------------------------------------- Cartesian Forces: Max 0.012694613 RMS 0.002639183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013917037 RMS 0.001567155 Search for a local minimum. Step number 65 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 10 11 12 13 14 15 65 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818592 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09301 -0.00012 0.00000 -0.00043 -0.00043 2.09257 R2 2.09050 -0.00010 0.00000 -0.00037 -0.00037 2.09012 R3 2.91346 -0.00216 0.00000 -0.00776 -0.00776 2.90570 R4 2.90837 -0.00104 0.00000 -0.00373 -0.00374 2.90463 R5 2.09046 -0.00009 0.00000 -0.00032 -0.00032 2.09013 R6 2.09363 -0.00013 0.00000 -0.00045 -0.00045 2.09317 R7 2.91347 -0.00105 0.00000 -0.00377 -0.00377 2.90970 R8 2.05232 -0.00111 0.00000 -0.00398 -0.00398 2.04834 R9 2.54698 -0.01392 0.00000 -0.05000 -0.05000 2.49699 R10 2.83537 -0.00098 0.00000 -0.00351 -0.00351 2.83186 R11 2.05092 -0.00110 0.00000 -0.00395 -0.00395 2.04697 R12 2.83523 -0.00098 0.00000 -0.00352 -0.00352 2.83171 R13 2.09975 -0.00012 0.00000 -0.00042 -0.00042 2.09934 R14 2.08983 -0.00012 0.00000 -0.00044 -0.00044 2.08939 R15 2.09899 -0.00010 0.00000 -0.00035 -0.00035 2.09864 R16 2.09295 -0.00014 0.00000 -0.00050 -0.00050 2.09245 A1 1.84954 -0.00016 0.00000 -0.00059 -0.00059 1.84895 A2 1.90086 0.00013 0.00000 0.00048 0.00048 1.90134 A3 1.89653 0.00033 0.00000 0.00118 0.00118 1.89770 A4 1.90996 0.00054 0.00000 0.00195 0.00195 1.91191 A5 1.90124 0.00046 0.00000 0.00166 0.00166 1.90290 A6 1.99976 -0.00123 0.00000 -0.00442 -0.00442 1.99534 A7 1.90898 0.00064 0.00000 0.00230 0.00231 1.91129 A8 1.89369 0.00015 0.00000 0.00054 0.00054 1.89423 A9 2.01736 -0.00143 0.00000 -0.00515 -0.00515 2.01221 A10 1.84704 -0.00018 0.00000 -0.00066 -0.00066 1.84638 A11 1.89803 0.00038 0.00000 0.00137 0.00137 1.89940 A12 1.89119 0.00053 0.00000 0.00192 0.00192 1.89311 A13 2.14824 -0.00102 0.00000 -0.00368 -0.00368 2.14456 A14 2.03262 0.00004 0.00000 0.00013 0.00012 2.03275 A15 2.10231 0.00099 0.00000 0.00354 0.00355 2.10585 A16 2.15206 -0.00102 0.00000 -0.00367 -0.00367 2.14839 A17 2.09068 0.00100 0.00000 0.00359 0.00360 2.09427 A18 2.04045 0.00002 0.00000 0.00008 0.00007 2.04052 A19 1.94260 0.00025 0.00000 0.00089 0.00089 1.94349 A20 1.91065 0.00026 0.00000 0.00095 0.00095 1.91159 A21 1.91798 -0.00041 0.00000 -0.00148 -0.00148 1.91650 A22 1.89826 -0.00028 0.00000 -0.00099 -0.00099 1.89726 A23 1.94127 0.00009 0.00000 0.00034 0.00034 1.94160 A24 1.85056 0.00008 0.00000 0.00030 0.00030 1.85086 A25 1.97257 0.00031 0.00000 0.00113 0.00113 1.97370 A26 1.91255 0.00016 0.00000 0.00058 0.00058 1.91313 A27 1.90413 -0.00035 0.00000 -0.00125 -0.00125 1.90287 A28 1.89557 -0.00042 0.00000 -0.00150 -0.00150 1.89407 A29 1.92705 0.00019 0.00000 0.00069 0.00069 1.92773 A30 1.84780 0.00009 0.00000 0.00031 0.00031 1.84811 D1 2.13906 0.00034 0.00000 0.00123 0.00123 2.14029 D2 0.13200 0.00014 0.00000 0.00049 0.00049 0.13249 D3 -1.99554 0.00032 0.00000 0.00113 0.00113 -1.99441 D4 0.12457 0.00017 0.00000 0.00060 0.00060 0.12517 D5 -1.88249 -0.00004 0.00000 -0.00014 -0.00014 -1.88263 D6 2.27315 0.00014 0.00000 0.00051 0.00050 2.27365 D7 -2.01631 0.00002 0.00000 0.00008 0.00008 -2.01623 D8 2.25981 -0.00018 0.00000 -0.00066 -0.00066 2.25915 D9 0.13227 0.00000 0.00000 -0.00002 -0.00002 0.13225 D10 1.37145 -0.00012 0.00000 -0.00042 -0.00042 1.37104 D11 -2.81266 -0.00013 0.00000 -0.00047 -0.00047 -2.81313 D12 -0.78694 -0.00011 0.00000 -0.00041 -0.00041 -0.78735 D13 -2.90430 0.00011 0.00000 0.00040 0.00040 -2.90390 D14 -0.80523 0.00010 0.00000 0.00035 0.00035 -0.80488 D15 1.22049 0.00011 0.00000 0.00041 0.00041 1.22090 D16 -0.75871 0.00031 0.00000 0.00111 0.00110 -0.75761 D17 1.34036 0.00029 0.00000 0.00105 0.00105 1.34141 D18 -2.91710 0.00031 0.00000 0.00111 0.00111 -2.91599 D19 0.55322 -0.00037 0.00000 -0.00135 -0.00135 0.55188 D20 -1.56339 -0.00017 0.00000 -0.00061 -0.00061 -1.56400 D21 2.70414 -0.00017 0.00000 -0.00060 -0.00060 2.70354 D22 2.70758 -0.00026 0.00000 -0.00092 -0.00092 2.70665 D23 0.59097 -0.00005 0.00000 -0.00018 -0.00018 0.59078 D24 -1.42469 -0.00005 0.00000 -0.00017 -0.00018 -1.42487 D25 -1.57566 0.00001 0.00000 0.00003 0.00003 -1.57563 D26 2.59092 0.00021 0.00000 0.00076 0.00076 2.59168 D27 0.57526 0.00022 0.00000 0.00077 0.00077 0.57603 D28 -0.01934 0.00010 0.00000 0.00035 0.00035 -0.01899 D29 3.12094 -0.00022 0.00000 -0.00078 -0.00078 3.12016 D30 3.12897 0.00057 0.00000 0.00206 0.00206 3.13103 D31 -0.01394 0.00026 0.00000 0.00093 0.00093 -0.01300 D32 2.49783 -0.00033 0.00000 -0.00118 -0.00118 2.49665 D33 -1.65916 -0.00021 0.00000 -0.00076 -0.00076 -1.65992 D34 0.35966 -0.00024 0.00000 -0.00087 -0.00087 0.35879 D35 -0.65004 -0.00078 0.00000 -0.00280 -0.00280 -0.65285 D36 1.47614 -0.00066 0.00000 -0.00238 -0.00238 1.47376 D37 -2.78822 -0.00069 0.00000 -0.00249 -0.00249 -2.79071 D38 0.73395 0.00046 0.00000 0.00167 0.00167 0.73562 D39 -1.37242 0.00016 0.00000 0.00059 0.00059 -1.37183 D40 2.87903 0.00018 0.00000 0.00063 0.00063 2.87967 D41 -2.40887 0.00017 0.00000 0.00061 0.00061 -2.40827 D42 1.76794 -0.00013 0.00000 -0.00047 -0.00047 1.76747 D43 -0.26379 -0.00012 0.00000 -0.00042 -0.00042 -0.26422 Item Value Threshold Converged? Maximum Force 0.013917 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.033749 0.001800 NO RMS Displacement 0.008188 0.001200 NO Predicted change in Energy=-4.477489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681809 -1.280916 -0.079120 2 1 0 1.067001 -1.498676 -1.094212 3 1 0 1.003651 -2.127387 0.555892 4 6 0 -0.854176 -1.229855 -0.128533 5 1 0 -1.271330 -1.967513 0.582237 6 1 0 -1.185208 -1.558695 -1.133119 7 6 0 -0.612769 1.288851 -0.282600 8 1 0 -1.125630 2.152373 -0.690298 9 6 0 0.701815 1.224577 -0.165551 10 1 0 1.363539 2.021111 -0.483344 11 6 0 1.342023 0.009175 0.433085 12 1 0 1.244187 0.062800 1.538390 13 6 0 -1.476264 0.148091 0.163170 14 1 0 -1.660934 0.250485 1.253466 15 1 0 -2.471249 0.204423 -0.319424 16 1 0 2.427278 -0.016508 0.223220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107341 0.000000 3 H 1.106045 1.766956 0.000000 4 C 1.537628 2.166961 2.173827 0.000000 5 H 2.173375 2.915146 2.280744 1.106052 0.000000 6 H 2.161904 2.253344 2.822636 1.107660 1.765501 7 C 2.884621 3.354199 3.871249 2.534934 3.433009 8 H 3.927830 4.277959 4.939957 3.439292 4.314398 9 C 2.507062 2.900324 3.441983 2.906322 3.826476 10 H 3.395811 3.584690 4.291802 3.951320 4.897665 11 C 1.537065 2.163767 2.166673 2.583389 3.280115 12 H 2.176736 3.065974 2.412484 2.975351 3.371086 13 C 2.599624 3.280404 3.388512 1.539746 2.166424 14 H 3.099906 4.001598 3.638804 2.179950 2.349862 15 H 3.493673 4.002506 4.275330 2.169912 2.640095 16 H 2.176419 2.404747 2.567722 3.516232 4.197025 6 7 8 9 10 6 H 0.000000 7 C 3.026481 0.000000 8 H 3.737869 1.083934 0.000000 9 C 3.499091 1.321349 2.115589 0.000000 10 H 4.442221 2.117144 2.501204 1.083208 0.000000 11 C 3.361266 2.443561 3.456095 1.498477 2.210926 12 H 3.958303 2.875325 3.866445 2.132442 2.817204 13 C 2.162914 1.498556 2.206468 2.451715 3.462755 14 H 3.032365 2.129872 2.771633 2.923191 3.911402 15 H 2.329075 2.152042 2.396403 3.336573 4.246507 16 H 4.155485 3.346895 4.261656 2.160708 2.404718 11 12 13 14 15 11 C 0.000000 12 H 1.110922 0.000000 13 C 2.834589 3.049485 0.000000 14 H 3.122340 2.925087 1.110555 0.000000 15 H 3.891714 4.156440 1.107278 1.769948 0.000000 16 H 1.105659 1.770781 3.907473 4.224473 4.933441 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 0.678135 -1.259186 -0.204287 2 1 0 0.978088 -1.429138 -1.256593 3 1 0 1.022521 -2.147844 0.356981 4 6 0 -0.854970 -1.166840 -0.131062 5 1 0 -1.238114 -1.932579 0.569077 6 1 0 -1.271299 -1.430252 -1.123129 7 6 0 -0.552095 1.349679 -0.166930 8 1 0 -1.068992 2.247376 -0.486106 9 6 0 0.765130 1.245907 -0.156292 10 1 0 1.423775 2.042168 -0.481092 11 6 0 1.413189 -0.016937 0.323997 12 1 0 1.401692 -0.023103 1.434842 13 6 0 -1.412177 0.207722 0.282359 14 1 0 -1.509928 0.253258 1.387666 15 1 0 -2.439032 0.316089 -0.117503 16 1 0 2.478016 -0.058046 0.029149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6354901 4.6051247 2.5780639 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 146.5780239998 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.000372 -0.000002 0.017812 Ang= 2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.135420173967E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 0.000903184 -0.000797630 0.000285223 2 1 0.000116690 0.000224134 -0.000235863 3 1 0.000171999 -0.000251495 -0.000161696 4 6 -0.001013360 -0.000594273 -0.000335100 5 1 -0.000199193 0.000043804 0.000161071 6 1 -0.000051579 -0.000172024 -0.000137975 7 6 -0.020353139 0.001415695 -0.002606559 8 1 -0.001538505 0.000879547 -0.000913605 9 6 0.020529020 -0.000249379 0.001780323 10 1 0.001706868 0.001026675 0.000095585 11 6 0.001873276 -0.000965955 0.001090162 12 1 0.000184014 0.000041326 0.000172568 13 6 -0.002431295 -0.000547371 0.000298822 14 1 0.000280367 -0.000099600 0.000243934 15 1 -0.000377607 0.000118965 0.000352631 16 1 0.000199260 -0.000072420 -0.000089521 ------------------------------------------------------------------- Cartesian Forces: Max 0.020529020 RMS 0.004261098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022377840 RMS 0.002516296 Search for a local minimum. Step number 66 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 10 11 12 13 14 15 66 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813741 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09257 0.00021 0.00000 0.00048 0.00048 2.09305 R2 2.09012 0.00015 0.00000 0.00033 0.00033 2.09046 R3 2.90570 0.00347 0.00000 0.00776 0.00776 2.91346 R4 2.90463 0.00169 0.00000 0.00378 0.00378 2.90841 R5 2.09013 0.00015 0.00000 0.00033 0.00033 2.09047 R6 2.09317 0.00019 0.00000 0.00043 0.00043 2.09360 R7 2.90970 0.00167 0.00000 0.00374 0.00374 2.91344 R8 2.04834 0.00177 0.00000 0.00396 0.00396 2.05230 R9 2.49699 0.02238 0.00000 0.05000 0.05000 2.54699 R10 2.83186 0.00157 0.00000 0.00352 0.00352 2.83538 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83171 0.00159 0.00000 0.00355 0.00356 2.83527 R13 2.09934 0.00016 0.00000 0.00035 0.00035 2.09969 R14 2.08939 0.00021 0.00000 0.00048 0.00048 2.08987 R15 2.09864 0.00018 0.00000 0.00041 0.00041 2.09906 R16 2.09245 0.00019 0.00000 0.00043 0.00043 2.09288 A1 1.84895 0.00028 0.00000 0.00061 0.00061 1.84956 A2 1.90134 -0.00026 0.00000 -0.00057 -0.00057 1.90076 A3 1.89770 -0.00063 0.00000 -0.00140 -0.00140 1.89631 A4 1.91191 -0.00084 0.00000 -0.00188 -0.00188 1.91003 A5 1.90290 -0.00067 0.00000 -0.00149 -0.00149 1.90141 A6 1.99534 0.00200 0.00000 0.00447 0.00447 1.99981 A7 1.91129 -0.00100 0.00000 -0.00224 -0.00224 1.90905 A8 1.89423 -0.00023 0.00000 -0.00052 -0.00052 1.89371 A9 2.01221 0.00222 0.00000 0.00495 0.00495 2.01716 A10 1.84638 0.00031 0.00000 0.00070 0.00070 1.84708 A11 1.89940 -0.00066 0.00000 -0.00147 -0.00146 1.89794 A12 1.89311 -0.00077 0.00000 -0.00173 -0.00173 1.89137 A13 2.14456 0.00168 0.00000 0.00375 0.00374 2.14830 A14 2.03275 -0.00001 0.00000 -0.00003 -0.00003 2.03272 A15 2.10585 -0.00166 0.00000 -0.00371 -0.00371 2.10214 A16 2.14839 0.00164 0.00000 0.00367 0.00367 2.15206 A17 2.09427 -0.00160 0.00000 -0.00357 -0.00356 2.09071 A18 2.04052 -0.00005 0.00000 -0.00010 -0.00010 2.04042 A19 1.94349 -0.00043 0.00000 -0.00097 -0.00097 1.94252 A20 1.91159 -0.00032 0.00000 -0.00072 -0.00072 1.91087 A21 1.91650 0.00057 0.00000 0.00128 0.00128 1.91777 A22 1.89726 0.00053 0.00000 0.00117 0.00117 1.89844 A23 1.94160 -0.00022 0.00000 -0.00050 -0.00050 1.94110 A24 1.85086 -0.00011 0.00000 -0.00024 -0.00024 1.85062 A25 1.97370 -0.00055 0.00000 -0.00122 -0.00122 1.97247 A26 1.91313 -0.00034 0.00000 -0.00077 -0.00077 1.91237 A27 1.90287 0.00066 0.00000 0.00147 0.00147 1.90434 A28 1.89407 0.00054 0.00000 0.00122 0.00122 1.89528 A29 1.92773 -0.00017 0.00000 -0.00038 -0.00038 1.92735 A30 1.84811 -0.00012 0.00000 -0.00028 -0.00027 1.84784 D1 2.14029 -0.00012 0.00000 -0.00027 -0.00027 2.14003 D2 0.13249 0.00017 0.00000 0.00039 0.00039 0.13288 D3 -1.99441 -0.00017 0.00000 -0.00037 -0.00038 -1.99479 D4 0.12517 0.00016 0.00000 0.00035 0.00035 0.12552 D5 -1.88263 0.00045 0.00000 0.00100 0.00100 -1.88163 D6 2.27365 0.00011 0.00000 0.00024 0.00024 2.27389 D7 -2.01623 0.00025 0.00000 0.00056 0.00056 -2.01567 D8 2.25915 0.00054 0.00000 0.00122 0.00122 2.26037 D9 0.13225 0.00020 0.00000 0.00045 0.00045 0.13270 D10 1.37104 -0.00008 0.00000 -0.00018 -0.00018 1.37086 D11 -2.81313 0.00009 0.00000 0.00020 0.00020 -2.81293 D12 -0.78735 0.00010 0.00000 0.00023 0.00023 -0.78712 D13 -2.90390 -0.00045 0.00000 -0.00100 -0.00100 -2.90490 D14 -0.80488 -0.00028 0.00000 -0.00063 -0.00063 -0.80551 D15 1.22090 -0.00027 0.00000 -0.00060 -0.00060 1.22030 D16 -0.75761 -0.00065 0.00000 -0.00145 -0.00145 -0.75905 D17 1.34141 -0.00048 0.00000 -0.00107 -0.00107 1.34034 D18 -2.91599 -0.00047 0.00000 -0.00104 -0.00104 -2.91704 D19 0.55188 0.00073 0.00000 0.00164 0.00164 0.55352 D20 -1.56400 0.00065 0.00000 0.00146 0.00146 -1.56254 D21 2.70354 0.00062 0.00000 0.00139 0.00139 2.70493 D22 2.70665 0.00049 0.00000 0.00109 0.00109 2.70774 D23 0.59078 0.00041 0.00000 0.00091 0.00091 0.59169 D24 -1.42487 0.00038 0.00000 0.00084 0.00084 -1.42403 D25 -1.57563 0.00010 0.00000 0.00023 0.00024 -1.57540 D26 2.59168 0.00002 0.00000 0.00005 0.00005 2.59173 D27 0.57603 -0.00001 0.00000 -0.00002 -0.00002 0.57601 D28 -0.01899 0.00010 0.00000 0.00021 0.00021 -0.01878 D29 3.12016 0.00063 0.00000 0.00141 0.00142 3.12158 D30 3.13103 -0.00033 0.00000 -0.00073 -0.00073 3.13030 D31 -0.01300 0.00021 0.00000 0.00047 0.00047 -0.01253 D32 2.49665 0.00027 0.00000 0.00060 0.00060 2.49725 D33 -1.65992 -0.00014 0.00000 -0.00032 -0.00032 -1.66024 D34 0.35879 -0.00007 0.00000 -0.00016 -0.00016 0.35863 D35 -0.65285 0.00067 0.00000 0.00150 0.00150 -0.65134 D36 1.47376 0.00026 0.00000 0.00059 0.00058 1.47435 D37 -2.79071 0.00033 0.00000 0.00074 0.00074 -2.78997 D38 0.73562 -0.00104 0.00000 -0.00232 -0.00232 0.73330 D39 -1.37183 -0.00071 0.00000 -0.00158 -0.00158 -1.37341 D40 2.87967 -0.00077 0.00000 -0.00172 -0.00172 2.87795 D41 -2.40827 -0.00053 0.00000 -0.00118 -0.00118 -2.40945 D42 1.76747 -0.00020 0.00000 -0.00045 -0.00045 1.76702 D43 -0.26422 -0.00026 0.00000 -0.00058 -0.00058 -0.26480 Item Value Threshold Converged? Maximum Force 0.022378 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.033791 0.001800 NO RMS Displacement 0.008136 0.001200 NO Predicted change in Energy=-2.135608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683906 -1.280443 -0.078721 2 1 0 1.068754 -1.498440 -1.094167 3 1 0 1.003512 -2.127935 0.556367 4 6 0 -0.856160 -1.228936 -0.128581 5 1 0 -1.271379 -1.967430 0.582729 6 1 0 -1.186594 -1.558324 -1.133435 7 6 0 -0.625705 1.292848 -0.284911 8 1 0 -1.142995 2.155818 -0.693756 9 6 0 0.715179 1.227309 -0.165219 10 1 0 1.381420 2.022965 -0.482915 11 6 0 1.351285 0.007954 0.434462 12 1 0 1.253774 0.060834 1.540019 13 6 0 -1.485815 0.147852 0.162801 14 1 0 -1.670725 0.249120 1.253383 15 1 0 -2.481425 0.200613 -0.319427 16 1 0 2.436710 -0.021468 0.224632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107592 0.000000 3 H 1.106222 1.767706 0.000000 4 C 1.541734 2.170319 2.176175 0.000000 5 H 2.175455 2.916873 2.280698 1.106228 0.000000 6 H 2.165274 2.256484 2.824262 1.107887 1.766288 7 C 2.894723 3.364130 3.881218 2.537113 3.434982 8 H 3.940016 4.290193 4.951852 3.443582 4.318225 9 C 2.509438 2.901321 3.444051 2.916091 3.835647 10 H 3.400353 3.587712 4.295683 3.963228 4.908787 11 C 1.539064 2.164660 2.167448 2.592244 3.286714 12 H 2.178093 3.066676 2.412656 2.983212 3.377374 13 C 2.608841 3.288779 3.395711 1.541724 2.167196 14 H 3.107789 4.008703 3.645239 2.181281 2.349968 15 H 3.502969 4.011330 4.281815 2.172905 2.641686 16 H 2.179303 2.406653 2.569301 3.525016 4.202966 6 7 8 9 10 6 H 0.000000 7 C 3.027172 0.000000 8 H 3.740330 1.086030 0.000000 9 C 3.509121 1.347809 2.143429 0.000000 10 H 4.454604 2.144954 2.536686 1.085300 0.000000 11 C 3.369326 2.465144 3.479601 1.500358 2.214217 12 H 3.965403 2.894938 3.888857 2.135085 2.821084 13 C 2.163515 1.500417 2.209784 2.473297 3.486264 14 H 3.032843 2.132553 2.775850 2.943097 3.934062 15 H 2.330891 2.153571 2.398822 3.360976 4.274257 16 H 4.163485 3.371268 4.289324 2.162198 2.407066 11 12 13 14 15 11 C 0.000000 12 H 1.111108 0.000000 13 C 2.853508 3.067515 0.000000 14 H 3.140276 2.944538 1.110772 0.000000 15 H 3.910899 4.174780 1.107505 1.770118 0.000000 16 H 1.105912 1.770975 3.926665 4.242943 4.953118 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 0.721543 -1.236124 -0.205115 2 1 0 1.026447 -1.395400 -1.257933 3 1 0 1.093031 -2.114392 0.355573 4 6 0 -0.817875 -1.194233 -0.131748 5 1 0 -1.173375 -1.973667 0.568139 6 1 0 -1.224810 -1.470999 -1.124330 7 6 0 -0.609630 1.334076 -0.166793 8 1 0 -1.160525 2.213898 -0.485995 9 6 0 0.736741 1.272784 -0.155877 10 1 0 1.373120 2.089845 -0.480393 11 6 0 1.422345 0.027667 0.324439 12 1 0 1.411558 0.019451 1.435464 13 6 0 -1.427812 0.159579 0.283079 14 1 0 -1.527079 0.199800 1.388676 15 1 0 -2.458330 0.230613 -0.116363 16 1 0 2.488095 0.018358 0.029256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5993399 4.5731218 2.5573888 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 146.2523334921 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.000385 -0.000050 -0.016562 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.157142415472E-02 A.U. after 11 cycles NFock= 10 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 -0.000637457 0.000314799 0.000467125 2 1 -0.000160952 0.000311131 0.000004833 3 1 0.000004508 -0.000079958 -0.000289286 4 6 0.000535528 0.000319717 -0.000074771 5 1 -0.000047025 0.000185507 0.000024213 6 1 0.000232701 -0.000090179 0.000091923 7 6 0.012687532 -0.001199061 0.000821834 8 1 0.000999569 -0.000785762 0.000018349 9 6 -0.012688621 0.000362286 -0.000718364 10 1 -0.001100712 -0.000361716 0.000545480 11 6 -0.001352542 0.000470395 -0.000417817 12 1 0.000058889 0.000143396 -0.000117417 13 6 0.001173624 0.000530288 -0.000522090 14 1 0.000474798 -0.000014926 -0.000016683 15 1 -0.000017857 0.000021288 0.000356429 16 1 -0.000161981 -0.000127203 -0.000173759 ------------------------------------------------------------------- Cartesian Forces: Max 0.012688621 RMS 0.002638069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013912997 RMS 0.001566446 Search for a local minimum. Step number 67 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 10 11 12 13 14 15 67 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818465 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09305 -0.00012 0.00000 -0.00044 -0.00044 2.09261 R2 2.09046 -0.00010 0.00000 -0.00037 -0.00037 2.09009 R3 2.91346 -0.00216 0.00000 -0.00776 -0.00776 2.90569 R4 2.90841 -0.00104 0.00000 -0.00374 -0.00374 2.90467 R5 2.09047 -0.00009 0.00000 -0.00033 -0.00033 2.09014 R6 2.09360 -0.00013 0.00000 -0.00045 -0.00045 2.09315 R7 2.91344 -0.00105 0.00000 -0.00376 -0.00376 2.90967 R8 2.05230 -0.00111 0.00000 -0.00398 -0.00398 2.04832 R9 2.54699 -0.01391 0.00000 -0.05000 -0.05000 2.49699 R10 2.83538 -0.00098 0.00000 -0.00352 -0.00352 2.83186 R11 2.05092 -0.00110 0.00000 -0.00396 -0.00396 2.04697 R12 2.83527 -0.00098 0.00000 -0.00352 -0.00352 2.83175 R13 2.09969 -0.00012 0.00000 -0.00041 -0.00041 2.09928 R14 2.08987 -0.00012 0.00000 -0.00044 -0.00044 2.08943 R15 2.09906 -0.00010 0.00000 -0.00035 -0.00035 2.09871 R16 2.09288 -0.00014 0.00000 -0.00050 -0.00050 2.09238 A1 1.84956 -0.00016 0.00000 -0.00059 -0.00059 1.84897 A2 1.90076 0.00013 0.00000 0.00048 0.00048 1.90125 A3 1.89631 0.00033 0.00000 0.00119 0.00118 1.89749 A4 1.91003 0.00054 0.00000 0.00195 0.00195 1.91198 A5 1.90141 0.00046 0.00000 0.00165 0.00166 1.90307 A6 1.99981 -0.00123 0.00000 -0.00442 -0.00442 1.99539 A7 1.90905 0.00064 0.00000 0.00230 0.00231 1.91136 A8 1.89371 0.00015 0.00000 0.00053 0.00053 1.89425 A9 2.01716 -0.00143 0.00000 -0.00514 -0.00514 2.01202 A10 1.84708 -0.00018 0.00000 -0.00066 -0.00066 1.84641 A11 1.89794 0.00038 0.00000 0.00138 0.00138 1.89932 A12 1.89137 0.00053 0.00000 0.00191 0.00191 1.89328 A13 2.14830 -0.00102 0.00000 -0.00368 -0.00368 2.14462 A14 2.03272 0.00004 0.00000 0.00013 0.00012 2.03284 A15 2.10214 0.00099 0.00000 0.00354 0.00354 2.10569 A16 2.15206 -0.00102 0.00000 -0.00367 -0.00367 2.14839 A17 2.09071 0.00100 0.00000 0.00359 0.00360 2.09431 A18 2.04042 0.00002 0.00000 0.00008 0.00007 2.04049 A19 1.94252 0.00025 0.00000 0.00089 0.00089 1.94341 A20 1.91087 0.00026 0.00000 0.00094 0.00094 1.91181 A21 1.91777 -0.00041 0.00000 -0.00147 -0.00147 1.91630 A22 1.89844 -0.00028 0.00000 -0.00100 -0.00100 1.89744 A23 1.94110 0.00010 0.00000 0.00034 0.00034 1.94145 A24 1.85062 0.00008 0.00000 0.00029 0.00029 1.85091 A25 1.97247 0.00032 0.00000 0.00113 0.00114 1.97361 A26 1.91237 0.00016 0.00000 0.00059 0.00059 1.91295 A27 1.90434 -0.00035 0.00000 -0.00126 -0.00126 1.90308 A28 1.89528 -0.00041 0.00000 -0.00149 -0.00149 1.89379 A29 1.92735 0.00019 0.00000 0.00068 0.00068 1.92803 A30 1.84784 0.00009 0.00000 0.00031 0.00031 1.84815 D1 2.14003 0.00033 0.00000 0.00120 0.00120 2.14123 D2 0.13288 0.00013 0.00000 0.00046 0.00046 0.13334 D3 -1.99479 0.00031 0.00000 0.00112 0.00111 -1.99367 D4 0.12552 0.00016 0.00000 0.00057 0.00057 0.12610 D5 -1.88163 -0.00005 0.00000 -0.00016 -0.00016 -1.88179 D6 2.27389 0.00014 0.00000 0.00049 0.00049 2.27438 D7 -2.01567 0.00002 0.00000 0.00006 0.00006 -2.01561 D8 2.26037 -0.00019 0.00000 -0.00068 -0.00068 2.25969 D9 0.13270 -0.00001 0.00000 -0.00002 -0.00003 0.13267 D10 1.37086 -0.00011 0.00000 -0.00041 -0.00041 1.37045 D11 -2.81293 -0.00013 0.00000 -0.00047 -0.00047 -2.81340 D12 -0.78712 -0.00012 0.00000 -0.00042 -0.00042 -0.78754 D13 -2.90490 0.00011 0.00000 0.00041 0.00041 -2.90449 D14 -0.80551 0.00010 0.00000 0.00035 0.00035 -0.80516 D15 1.22030 0.00011 0.00000 0.00040 0.00040 1.22070 D16 -0.75905 0.00031 0.00000 0.00111 0.00110 -0.75795 D17 1.34034 0.00029 0.00000 0.00104 0.00104 1.34138 D18 -2.91704 0.00030 0.00000 0.00109 0.00109 -2.91595 D19 0.55352 -0.00038 0.00000 -0.00136 -0.00136 0.55215 D20 -1.56254 -0.00018 0.00000 -0.00064 -0.00064 -1.56318 D21 2.70493 -0.00017 0.00000 -0.00063 -0.00063 2.70430 D22 2.70774 -0.00026 0.00000 -0.00092 -0.00093 2.70682 D23 0.59169 -0.00006 0.00000 -0.00020 -0.00021 0.59148 D24 -1.42403 -0.00005 0.00000 -0.00019 -0.00019 -1.42423 D25 -1.57540 0.00001 0.00000 0.00002 0.00002 -1.57538 D26 2.59173 0.00021 0.00000 0.00074 0.00074 2.59247 D27 0.57601 0.00021 0.00000 0.00075 0.00075 0.57676 D28 -0.01878 0.00010 0.00000 0.00035 0.00035 -0.01843 D29 3.12158 -0.00021 0.00000 -0.00077 -0.00077 3.12081 D30 3.13030 0.00056 0.00000 0.00202 0.00202 3.13232 D31 -0.01253 0.00025 0.00000 0.00090 0.00090 -0.01163 D32 2.49725 -0.00033 0.00000 -0.00119 -0.00119 2.49606 D33 -1.66024 -0.00021 0.00000 -0.00075 -0.00075 -1.66099 D34 0.35863 -0.00024 0.00000 -0.00086 -0.00086 0.35777 D35 -0.65134 -0.00077 0.00000 -0.00277 -0.00277 -0.65411 D36 1.47435 -0.00065 0.00000 -0.00233 -0.00233 1.47202 D37 -2.78997 -0.00068 0.00000 -0.00244 -0.00244 -2.79241 D38 0.73330 0.00047 0.00000 0.00169 0.00169 0.73499 D39 -1.37341 0.00017 0.00000 0.00062 0.00062 -1.37279 D40 2.87795 0.00019 0.00000 0.00067 0.00067 2.87862 D41 -2.40945 0.00018 0.00000 0.00063 0.00063 -2.40882 D42 1.76702 -0.00012 0.00000 -0.00043 -0.00043 1.76659 D43 -0.26480 -0.00011 0.00000 -0.00038 -0.00038 -0.26518 Item Value Threshold Converged? Maximum Force 0.013913 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.033752 0.001800 NO RMS Displacement 0.008187 0.001200 NO Predicted change in Energy=-4.641950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681707 -1.280841 -0.079186 2 1 0 1.066820 -1.497943 -1.094471 3 1 0 1.003728 -2.127623 0.555287 4 6 0 -0.854283 -1.229931 -0.128538 5 1 0 -1.271408 -1.967379 0.582473 6 1 0 -1.185344 -1.559034 -1.133015 7 6 0 -0.612735 1.288635 -0.283312 8 1 0 -1.125505 2.151916 -0.691604 9 6 0 0.701777 1.224625 -0.165284 10 1 0 1.363560 2.021403 -0.482343 11 6 0 1.341867 0.009153 0.433386 12 1 0 1.244167 0.062660 1.538676 13 6 0 -1.476214 0.148094 0.163054 14 1 0 -1.659932 0.250785 1.253517 15 1 0 -2.471565 0.204384 -0.318706 16 1 0 2.427104 -0.016565 0.223327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107361 0.000000 3 H 1.106025 1.766968 0.000000 4 C 1.537626 2.166908 2.173861 0.000000 5 H 2.173427 2.915445 2.280934 1.106056 0.000000 6 H 2.161904 2.253322 2.822356 1.107647 1.765517 7 C 2.884346 3.353192 3.871307 2.534852 3.432937 8 H 3.927454 4.276688 4.939922 3.439113 4.314296 9 C 2.507025 2.899831 3.442087 2.906461 3.826419 10 H 3.395920 3.584487 4.291919 3.951604 4.897680 11 C 1.537083 2.163640 2.166797 2.583440 3.279956 12 H 2.176887 3.066007 2.412925 2.975548 3.370979 13 C 2.599454 3.279913 3.388635 1.539733 2.166353 14 H 3.099234 4.000784 3.638603 2.179832 2.349788 15 H 3.493764 4.002486 4.275486 2.170028 2.639897 16 H 2.176309 2.404464 2.567638 3.516187 4.196862 6 7 8 9 10 6 H 0.000000 7 C 3.026399 0.000000 8 H 3.737589 1.083924 0.000000 9 C 3.499498 1.321352 2.115619 0.000000 10 H 4.442951 2.117145 2.501253 1.083207 0.000000 11 C 3.361490 2.443604 3.456149 1.498497 2.210923 12 H 3.958579 2.875889 3.867103 2.132563 2.816992 13 C 2.163027 1.498557 2.206523 2.451606 3.462678 14 H 3.032525 2.129694 2.771896 2.922162 3.910217 15 H 2.329614 2.152232 2.396625 3.336844 4.246942 16 H 4.155557 3.346767 4.261507 2.160630 2.404664 11 12 13 14 15 11 C 0.000000 12 H 1.110889 0.000000 13 C 2.834425 3.049608 0.000000 14 H 3.121185 2.924123 1.110588 0.000000 15 H 3.891789 4.156515 1.107242 1.769968 0.000000 16 H 1.105679 1.770808 3.907255 4.223344 4.933516 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 0.673055 -1.261740 -0.204519 2 1 0 0.972073 -1.432129 -1.257042 3 1 0 1.014158 -2.152076 0.356055 4 6 0 -0.859665 -1.163502 -0.130957 5 1 0 -1.245648 -1.927577 0.569448 6 1 0 -1.277241 -1.425463 -1.122868 7 6 0 -0.546782 1.351701 -0.167423 8 1 0 -1.060152 2.251245 -0.487053 9 6 0 0.770037 1.242939 -0.156037 10 1 0 1.431884 2.036816 -0.480161 11 6 0 1.413074 -0.022556 0.324084 12 1 0 1.401886 -0.028877 1.434899 13 6 0 -1.411215 0.213301 0.282545 14 1 0 -1.507614 0.259403 1.387981 15 1 0 -2.438010 0.325671 -0.116266 16 1 0 2.477643 -0.067871 0.028845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6357592 4.6050354 2.5782465 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 146.5792066904 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.000372 0.000000 0.018536 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.135898687594E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 0.000905554 -0.000791876 0.000262320 2 1 0.000116420 0.000212801 -0.000233175 3 1 0.000172295 -0.000245461 -0.000153180 4 6 -0.001013064 -0.000595484 -0.000319726 5 1 -0.000194440 0.000037232 0.000156571 6 1 -0.000057674 -0.000166027 -0.000138375 7 6 -0.020356736 0.001429891 -0.002577758 8 1 -0.001538485 0.000878868 -0.000915196 9 6 0.020530351 -0.000249210 0.001785176 10 1 0.001708152 0.001018395 0.000077374 11 6 0.001881874 -0.000963110 0.001075479 12 1 0.000173472 0.000037279 0.000172590 13 6 -0.002421064 -0.000553805 0.000303480 14 1 0.000262946 -0.000100126 0.000240337 15 1 -0.000371368 0.000118901 0.000338960 16 1 0.000201767 -0.000068268 -0.000074875 ------------------------------------------------------------------- Cartesian Forces: Max 0.020530351 RMS 0.004261039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022381072 RMS 0.002516541 Search for a local minimum. Step number 68 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 10 11 12 13 14 15 68 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813791 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09261 0.00021 0.00000 0.00047 0.00047 2.09308 R2 2.09009 0.00015 0.00000 0.00034 0.00034 2.09042 R3 2.90569 0.00348 0.00000 0.00776 0.00776 2.91345 R4 2.90467 0.00169 0.00000 0.00378 0.00378 2.90845 R5 2.09014 0.00015 0.00000 0.00033 0.00033 2.09048 R6 2.09315 0.00019 0.00000 0.00043 0.00043 2.09358 R7 2.90967 0.00167 0.00000 0.00374 0.00374 2.91341 R8 2.04832 0.00177 0.00000 0.00396 0.00396 2.05228 R9 2.49699 0.02238 0.00000 0.05000 0.05000 2.54700 R10 2.83186 0.00158 0.00000 0.00352 0.00352 2.83538 R11 2.04697 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83175 0.00159 0.00000 0.00355 0.00355 2.83530 R13 2.09928 0.00016 0.00000 0.00035 0.00035 2.09963 R14 2.08943 0.00021 0.00000 0.00048 0.00048 2.08991 R15 2.09871 0.00018 0.00000 0.00041 0.00041 2.09912 R16 2.09238 0.00019 0.00000 0.00043 0.00043 2.09281 A1 1.84897 0.00027 0.00000 0.00061 0.00061 1.84958 A2 1.90125 -0.00025 0.00000 -0.00057 -0.00057 1.90068 A3 1.89749 -0.00062 0.00000 -0.00139 -0.00139 1.89610 A4 1.91198 -0.00084 0.00000 -0.00188 -0.00188 1.91010 A5 1.90307 -0.00067 0.00000 -0.00150 -0.00150 1.90157 A6 1.99539 0.00200 0.00000 0.00447 0.00447 1.99985 A7 1.91136 -0.00100 0.00000 -0.00224 -0.00224 1.90912 A8 1.89425 -0.00023 0.00000 -0.00052 -0.00052 1.89373 A9 2.01202 0.00222 0.00000 0.00496 0.00495 2.01697 A10 1.84641 0.00031 0.00000 0.00070 0.00070 1.84711 A11 1.89932 -0.00065 0.00000 -0.00146 -0.00146 1.89786 A12 1.89328 -0.00078 0.00000 -0.00174 -0.00174 1.89155 A13 2.14462 0.00168 0.00000 0.00374 0.00374 2.14836 A14 2.03284 -0.00001 0.00000 -0.00003 -0.00003 2.03281 A15 2.10569 -0.00166 0.00000 -0.00370 -0.00370 2.10199 A16 2.14839 0.00165 0.00000 0.00368 0.00367 2.15206 A17 2.09431 -0.00160 0.00000 -0.00357 -0.00357 2.09074 A18 2.04049 -0.00004 0.00000 -0.00010 -0.00010 2.04039 A19 1.94341 -0.00043 0.00000 -0.00096 -0.00096 1.94245 A20 1.91181 -0.00033 0.00000 -0.00073 -0.00073 1.91108 A21 1.91630 0.00057 0.00000 0.00128 0.00128 1.91759 A22 1.89744 0.00052 0.00000 0.00117 0.00117 1.89861 A23 1.94145 -0.00022 0.00000 -0.00049 -0.00049 1.94095 A24 1.85091 -0.00011 0.00000 -0.00024 -0.00024 1.85067 A25 1.97361 -0.00055 0.00000 -0.00122 -0.00122 1.97239 A26 1.91295 -0.00034 0.00000 -0.00076 -0.00076 1.91219 A27 1.90308 0.00066 0.00000 0.00147 0.00147 1.90455 A28 1.89379 0.00055 0.00000 0.00122 0.00122 1.89502 A29 1.92803 -0.00017 0.00000 -0.00039 -0.00039 1.92765 A30 1.84815 -0.00012 0.00000 -0.00028 -0.00028 1.84787 D1 2.14123 -0.00013 0.00000 -0.00029 -0.00028 2.14095 D2 0.13334 0.00017 0.00000 0.00037 0.00037 0.13371 D3 -1.99367 -0.00017 0.00000 -0.00038 -0.00039 -1.99406 D4 0.12610 0.00015 0.00000 0.00033 0.00033 0.12643 D5 -1.88179 0.00044 0.00000 0.00099 0.00099 -1.88080 D6 2.27438 0.00010 0.00000 0.00023 0.00023 2.27461 D7 -2.01561 0.00025 0.00000 0.00055 0.00055 -2.01506 D8 2.25969 0.00054 0.00000 0.00121 0.00121 2.26090 D9 0.13267 0.00020 0.00000 0.00045 0.00045 0.13313 D10 1.37045 -0.00008 0.00000 -0.00017 -0.00017 1.37028 D11 -2.81340 0.00009 0.00000 0.00020 0.00020 -2.81321 D12 -0.78754 0.00010 0.00000 0.00022 0.00022 -0.78732 D13 -2.90449 -0.00044 0.00000 -0.00099 -0.00099 -2.90548 D14 -0.80516 -0.00028 0.00000 -0.00063 -0.00063 -0.80579 D15 1.22070 -0.00027 0.00000 -0.00060 -0.00060 1.22010 D16 -0.75795 -0.00065 0.00000 -0.00144 -0.00144 -0.75939 D17 1.34138 -0.00048 0.00000 -0.00108 -0.00108 1.34030 D18 -2.91595 -0.00047 0.00000 -0.00105 -0.00105 -2.91700 D19 0.55215 0.00073 0.00000 0.00164 0.00164 0.55379 D20 -1.56318 0.00065 0.00000 0.00144 0.00144 -1.56174 D21 2.70430 0.00062 0.00000 0.00137 0.00137 2.70567 D22 2.70682 0.00049 0.00000 0.00109 0.00109 2.70791 D23 0.59148 0.00040 0.00000 0.00090 0.00089 0.59238 D24 -1.42423 0.00037 0.00000 0.00083 0.00083 -1.42340 D25 -1.57538 0.00010 0.00000 0.00023 0.00023 -1.57514 D26 2.59247 0.00002 0.00000 0.00004 0.00004 2.59251 D27 0.57676 -0.00001 0.00000 -0.00003 -0.00003 0.57673 D28 -0.01843 0.00010 0.00000 0.00021 0.00021 -0.01821 D29 3.12081 0.00063 0.00000 0.00142 0.00142 3.12223 D30 3.13232 -0.00034 0.00000 -0.00076 -0.00076 3.13156 D31 -0.01163 0.00020 0.00000 0.00045 0.00045 -0.01118 D32 2.49606 0.00027 0.00000 0.00060 0.00060 2.49666 D33 -1.66099 -0.00014 0.00000 -0.00031 -0.00031 -1.66130 D34 0.35777 -0.00007 0.00000 -0.00015 -0.00015 0.35761 D35 -0.65411 0.00068 0.00000 0.00153 0.00153 -0.65259 D36 1.47202 0.00028 0.00000 0.00062 0.00062 1.47263 D37 -2.79241 0.00035 0.00000 0.00078 0.00078 -2.79164 D38 0.73499 -0.00103 0.00000 -0.00230 -0.00230 0.73269 D39 -1.37279 -0.00070 0.00000 -0.00156 -0.00156 -1.37435 D40 2.87862 -0.00076 0.00000 -0.00169 -0.00169 2.87693 D41 -2.40882 -0.00052 0.00000 -0.00117 -0.00117 -2.40998 D42 1.76659 -0.00019 0.00000 -0.00042 -0.00043 1.76616 D43 -0.26518 -0.00025 0.00000 -0.00056 -0.00056 -0.26574 Item Value Threshold Converged? Maximum Force 0.022381 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.033792 0.001800 NO RMS Displacement 0.008136 0.001200 NO Predicted change in Energy=-2.141302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683806 -1.280368 -0.078788 2 1 0 1.068574 -1.497716 -1.094425 3 1 0 1.003590 -2.128167 0.555768 4 6 0 -0.856267 -1.229012 -0.128586 5 1 0 -1.271455 -1.967302 0.582960 6 1 0 -1.186732 -1.558655 -1.133331 7 6 0 -0.625668 1.292631 -0.285617 8 1 0 -1.142869 2.155357 -0.695060 9 6 0 0.715144 1.227361 -0.164948 10 1 0 1.381442 2.023256 -0.481924 11 6 0 1.351131 0.007935 0.434761 12 1 0 1.253750 0.060695 1.540303 13 6 0 -1.485766 0.147854 0.162688 14 1 0 -1.669740 0.249418 1.253433 15 1 0 -2.481736 0.200575 -0.318719 16 1 0 2.436540 -0.021523 0.224746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107612 0.000000 3 H 1.106203 1.767718 0.000000 4 C 1.541733 2.170268 2.176210 0.000000 5 H 2.175507 2.917168 2.280887 1.106232 0.000000 6 H 2.165276 2.256466 2.823989 1.107874 1.766303 7 C 2.894447 3.363132 3.881271 2.537029 3.434913 8 H 3.939637 4.288929 4.951812 3.443398 4.318123 9 C 2.509404 2.900841 3.444154 2.916234 3.835597 10 H 3.400463 3.587518 4.295799 3.963513 4.908807 11 C 1.539085 2.164540 2.167570 2.592297 3.286560 12 H 2.178243 3.066712 2.413091 2.983406 3.377267 13 C 2.608672 3.288295 3.395832 1.541710 2.167128 14 H 3.107127 4.007902 3.645043 2.181162 2.349896 15 H 3.503058 4.011311 4.281969 2.173020 2.641495 16 H 2.179197 2.406384 2.569216 3.524975 4.202808 6 7 8 9 10 6 H 0.000000 7 C 3.027085 0.000000 8 H 3.740039 1.086019 0.000000 9 C 3.509527 1.347812 2.143457 0.000000 10 H 4.455327 2.144957 2.536735 1.085300 0.000000 11 C 3.369551 2.465182 3.479649 1.500377 2.214215 12 H 3.965674 2.895490 3.889505 2.135202 2.820878 13 C 2.163622 1.500420 2.209837 2.473193 3.486192 14 H 3.032997 2.132382 2.776116 2.942082 3.932896 15 H 2.331419 2.153757 2.399036 3.361246 4.274687 16 H 4.163562 3.371140 4.289174 2.162123 2.407017 11 12 13 14 15 11 C 0.000000 12 H 1.111076 0.000000 13 C 2.853346 3.067633 0.000000 14 H 3.139140 2.943587 1.110805 0.000000 15 H 3.910974 4.174852 1.107470 1.770137 0.000000 16 H 1.105932 1.771000 3.926451 4.241832 4.953192 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 0.718451 -1.237753 -0.205348 2 1 0 1.022683 -1.397037 -1.258380 3 1 0 1.088058 -2.117226 0.354655 4 6 0 -0.820849 -1.192305 -0.131642 5 1 0 -1.178052 -1.970734 0.568504 6 1 0 -1.228655 -1.468286 -1.124071 7 6 0 -0.606421 1.335395 -0.167281 8 1 0 -1.155208 2.216353 -0.486942 9 6 0 0.739804 1.271068 -0.155621 10 1 0 1.378206 2.086811 -0.479476 11 6 0 1.422373 0.024195 0.324522 12 1 0 1.411898 0.015816 1.435517 13 6 0 -1.427295 0.163033 0.283267 14 1 0 -1.525317 0.203714 1.388991 15 1 0 -2.458006 0.236492 -0.115139 16 1 0 2.488012 0.012309 0.028958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5995028 4.5731292 2.5575663 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 146.2534736255 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.000385 -0.000049 -0.017329 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.157625984451E-02 A.U. after 11 cycles NFock= 10 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 -0.000635028 0.000321291 0.000445217 2 1 -0.000161203 0.000300235 0.000007830 3 1 0.000004612 -0.000073913 -0.000280927 4 6 0.000536927 0.000318362 -0.000060191 5 1 -0.000042403 0.000179173 0.000019897 6 1 0.000226981 -0.000084503 0.000091504 7 6 0.012680793 -0.001178695 0.000874116 8 1 0.000999103 -0.000785298 0.000019099 9 6 -0.012686009 0.000355186 -0.000737221 10 1 -0.001099674 -0.000370590 0.000525697 11 6 -0.001343871 0.000471438 -0.000433292 12 1 0.000048592 0.000139250 -0.000117373 13 6 0.001184519 0.000525347 -0.000517010 14 1 0.000457884 -0.000015218 -0.000020529 15 1 -0.000011592 0.000021153 0.000342746 16 1 -0.000159633 -0.000123218 -0.000159563 ------------------------------------------------------------------- Cartesian Forces: Max 0.012686009 RMS 0.002637040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013909138 RMS 0.001565785 Search for a local minimum. Step number 69 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 10 11 12 13 14 15 69 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818350 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09308 -0.00012 0.00000 -0.00044 -0.00044 2.09265 R2 2.09042 -0.00010 0.00000 -0.00037 -0.00037 2.09005 R3 2.91345 -0.00216 0.00000 -0.00776 -0.00777 2.90569 R4 2.90845 -0.00104 0.00000 -0.00375 -0.00375 2.90470 R5 2.09048 -0.00009 0.00000 -0.00033 -0.00033 2.09015 R6 2.09358 -0.00013 0.00000 -0.00045 -0.00045 2.09313 R7 2.91341 -0.00105 0.00000 -0.00376 -0.00376 2.90965 R8 2.05228 -0.00111 0.00000 -0.00398 -0.00398 2.04830 R9 2.54700 -0.01391 0.00000 -0.05000 -0.05000 2.49700 R10 2.83538 -0.00098 0.00000 -0.00352 -0.00352 2.83186 R11 2.05092 -0.00110 0.00000 -0.00396 -0.00396 2.04696 R12 2.83530 -0.00098 0.00000 -0.00352 -0.00352 2.83178 R13 2.09963 -0.00011 0.00000 -0.00041 -0.00041 2.09922 R14 2.08991 -0.00012 0.00000 -0.00044 -0.00044 2.08947 R15 2.09912 -0.00010 0.00000 -0.00035 -0.00035 2.09877 R16 2.09281 -0.00014 0.00000 -0.00049 -0.00049 2.09232 A1 1.84958 -0.00016 0.00000 -0.00059 -0.00059 1.84898 A2 1.90068 0.00013 0.00000 0.00048 0.00049 1.90116 A3 1.89610 0.00033 0.00000 0.00119 0.00119 1.89729 A4 1.91010 0.00054 0.00000 0.00194 0.00195 1.91205 A5 1.90157 0.00046 0.00000 0.00165 0.00165 1.90322 A6 1.99985 -0.00123 0.00000 -0.00442 -0.00443 1.99543 A7 1.90912 0.00064 0.00000 0.00231 0.00231 1.91143 A8 1.89373 0.00015 0.00000 0.00053 0.00053 1.89426 A9 2.01697 -0.00143 0.00000 -0.00513 -0.00514 2.01184 A10 1.84711 -0.00018 0.00000 -0.00066 -0.00066 1.84644 A11 1.89786 0.00038 0.00000 0.00138 0.00138 1.89924 A12 1.89155 0.00053 0.00000 0.00190 0.00190 1.89345 A13 2.14836 -0.00102 0.00000 -0.00368 -0.00368 2.14468 A14 2.03281 0.00004 0.00000 0.00013 0.00012 2.03293 A15 2.10199 0.00098 0.00000 0.00354 0.00354 2.10553 A16 2.15206 -0.00102 0.00000 -0.00367 -0.00367 2.14839 A17 2.09074 0.00100 0.00000 0.00359 0.00360 2.09433 A18 2.04039 0.00002 0.00000 0.00008 0.00007 2.04046 A19 1.94245 0.00025 0.00000 0.00089 0.00089 1.94333 A20 1.91108 0.00026 0.00000 0.00093 0.00093 1.91201 A21 1.91759 -0.00041 0.00000 -0.00146 -0.00146 1.91612 A22 1.89861 -0.00028 0.00000 -0.00100 -0.00100 1.89760 A23 1.94095 0.00010 0.00000 0.00035 0.00035 1.94131 A24 1.85067 0.00008 0.00000 0.00029 0.00029 1.85096 A25 1.97239 0.00032 0.00000 0.00114 0.00114 1.97353 A26 1.91219 0.00016 0.00000 0.00059 0.00059 1.91278 A27 1.90455 -0.00035 0.00000 -0.00127 -0.00127 1.90328 A28 1.89502 -0.00041 0.00000 -0.00148 -0.00148 1.89354 A29 1.92765 0.00019 0.00000 0.00067 0.00067 1.92831 A30 1.84787 0.00009 0.00000 0.00031 0.00031 1.84818 D1 2.14095 0.00033 0.00000 0.00117 0.00117 2.14212 D2 0.13371 0.00012 0.00000 0.00044 0.00044 0.13415 D3 -1.99406 0.00031 0.00000 0.00110 0.00109 -1.99296 D4 0.12643 0.00015 0.00000 0.00055 0.00055 0.12698 D5 -1.88080 -0.00005 0.00000 -0.00019 -0.00019 -1.88099 D6 2.27461 0.00013 0.00000 0.00047 0.00047 2.27508 D7 -2.01506 0.00001 0.00000 0.00004 0.00004 -2.01501 D8 2.26090 -0.00019 0.00000 -0.00069 -0.00069 2.26021 D9 0.13313 -0.00001 0.00000 -0.00003 -0.00004 0.13309 D10 1.37028 -0.00011 0.00000 -0.00040 -0.00040 1.36989 D11 -2.81321 -0.00013 0.00000 -0.00047 -0.00047 -2.81368 D12 -0.78732 -0.00012 0.00000 -0.00043 -0.00043 -0.78775 D13 -2.90548 0.00012 0.00000 0.00042 0.00042 -2.90506 D14 -0.80579 0.00010 0.00000 0.00035 0.00035 -0.80544 D15 1.22010 0.00011 0.00000 0.00039 0.00039 1.22049 D16 -0.75939 0.00031 0.00000 0.00111 0.00110 -0.75829 D17 1.34030 0.00029 0.00000 0.00103 0.00103 1.34133 D18 -2.91700 0.00030 0.00000 0.00108 0.00108 -2.91592 D19 0.55379 -0.00038 0.00000 -0.00137 -0.00137 0.55242 D20 -1.56174 -0.00019 0.00000 -0.00067 -0.00067 -1.56241 D21 2.70567 -0.00018 0.00000 -0.00065 -0.00066 2.70501 D22 2.70791 -0.00026 0.00000 -0.00093 -0.00093 2.70698 D23 0.59238 -0.00006 0.00000 -0.00022 -0.00023 0.59215 D24 -1.42340 -0.00006 0.00000 -0.00021 -0.00021 -1.42361 D25 -1.57514 0.00000 0.00000 0.00001 0.00001 -1.57513 D26 2.59251 0.00020 0.00000 0.00072 0.00072 2.59323 D27 0.57673 0.00020 0.00000 0.00073 0.00073 0.57746 D28 -0.01821 0.00010 0.00000 0.00035 0.00035 -0.01786 D29 3.12223 -0.00021 0.00000 -0.00076 -0.00076 3.12147 D30 3.13156 0.00055 0.00000 0.00198 0.00198 3.13354 D31 -0.01118 0.00024 0.00000 0.00087 0.00087 -0.01032 D32 2.49666 -0.00033 0.00000 -0.00120 -0.00120 2.49546 D33 -1.66130 -0.00021 0.00000 -0.00074 -0.00074 -1.66205 D34 0.35761 -0.00024 0.00000 -0.00086 -0.00086 0.35676 D35 -0.65259 -0.00076 0.00000 -0.00274 -0.00274 -0.65533 D36 1.47263 -0.00064 0.00000 -0.00228 -0.00229 1.47034 D37 -2.79164 -0.00067 0.00000 -0.00240 -0.00240 -2.79404 D38 0.73269 0.00047 0.00000 0.00170 0.00171 0.73439 D39 -1.37435 0.00018 0.00000 0.00065 0.00065 -1.37370 D40 2.87693 0.00020 0.00000 0.00071 0.00071 2.87764 D41 -2.40998 0.00018 0.00000 0.00066 0.00065 -2.40933 D42 1.76616 -0.00011 0.00000 -0.00040 -0.00040 1.76576 D43 -0.26574 -0.00010 0.00000 -0.00034 -0.00034 -0.26608 Item Value Threshold Converged? Maximum Force 0.013909 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.033754 0.001800 NO RMS Displacement 0.008186 0.001200 NO Predicted change in Energy=-4.794603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681610 -1.280767 -0.079255 2 1 0 1.066642 -1.497235 -1.094727 3 1 0 1.003808 -2.127848 0.554695 4 6 0 -0.854385 -1.230003 -0.128539 5 1 0 -1.271478 -1.967256 0.582699 6 1 0 -1.185480 -1.559350 -1.132911 7 6 0 -0.612701 1.288428 -0.283989 8 1 0 -1.125383 2.151465 -0.692880 9 6 0 0.701742 1.224672 -0.165026 10 1 0 1.363580 2.021679 -0.481391 11 6 0 1.341716 0.009132 0.433676 12 1 0 1.244135 0.062522 1.538951 13 6 0 -1.476164 0.148098 0.162951 14 1 0 -1.658974 0.251070 1.253571 15 1 0 -2.471865 0.204350 -0.318012 16 1 0 2.426939 -0.016619 0.223447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107380 0.000000 3 H 1.106007 1.766979 0.000000 4 C 1.537624 2.166859 2.173894 0.000000 5 H 2.173478 2.915730 2.281118 1.106059 0.000000 6 H 2.161903 2.253302 2.822089 1.107636 1.765531 7 C 2.884080 3.352224 3.871361 2.534772 3.432872 8 H 3.927083 4.275450 4.939881 3.438932 4.314199 9 C 2.506988 2.899357 3.442184 2.906595 3.826368 10 H 3.396019 3.584286 4.292026 3.951875 4.897696 11 C 1.537100 2.163521 2.166913 2.583487 3.279802 12 H 2.177028 3.066041 2.413346 2.975724 3.370865 13 C 2.599291 3.279442 3.388754 1.539720 2.166289 14 H 3.098594 4.000007 3.638418 2.179718 2.349722 15 H 3.493850 4.002463 4.275637 2.170141 2.639712 16 H 2.176206 2.404208 2.567551 3.516146 4.196706 6 7 8 9 10 6 H 0.000000 7 C 3.026315 0.000000 8 H 3.737297 1.083914 0.000000 9 C 3.499884 1.321354 2.115647 0.000000 10 H 4.443642 2.117147 2.501302 1.083207 0.000000 11 C 3.361704 2.443642 3.456197 1.498515 2.210921 12 H 3.958832 2.876420 3.867735 2.132679 2.816797 13 C 2.163131 1.498558 2.206575 2.451501 3.462605 14 H 3.032675 2.129528 2.772164 2.921181 3.909090 15 H 2.330126 2.152411 2.396830 3.337101 4.247354 16 H 4.155635 3.346647 4.261366 2.160560 2.404618 11 12 13 14 15 11 C 0.000000 12 H 1.110858 0.000000 13 C 2.834264 3.049710 0.000000 14 H 3.120081 2.923189 1.110619 0.000000 15 H 3.891857 4.156571 1.107208 1.769986 0.000000 16 H 1.105698 1.770830 3.907046 4.222262 4.933588 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 0.668146 -1.264184 -0.204747 2 1 0 0.966260 -1.434991 -1.257478 3 1 0 1.006076 -2.156125 0.355158 4 6 0 -0.864182 -1.160263 -0.130854 5 1 0 -1.252896 -1.922729 0.569799 6 1 0 -1.282958 -1.420812 -1.122618 7 6 0 -0.541648 1.353633 -0.167893 8 1 0 -1.051610 2.254935 -0.487989 9 6 0 0.774761 1.240058 -0.155791 10 1 0 1.439688 2.031618 -0.479276 11 6 0 1.412941 -0.027977 0.324170 12 1 0 1.402032 -0.034452 1.434956 13 6 0 -1.410266 0.218680 0.282727 14 1 0 -1.505372 0.265314 1.388284 15 1 0 -2.436983 0.334915 -0.115081 16 1 0 2.477250 -0.077349 0.028575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6360222 4.6049472 2.5784253 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 146.5803612180 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.000373 0.000001 0.019234 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.136337708335E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 0.000907994 -0.000786751 0.000241075 2 1 0.000116206 0.000202282 -0.000230680 3 1 0.000172440 -0.000239802 -0.000145126 4 6 -0.001012748 -0.000596416 -0.000306334 5 1 -0.000189920 0.000031244 0.000152626 6 1 -0.000063403 -0.000160567 -0.000138653 7 6 -0.020360105 0.001442773 -0.002552072 8 1 -0.001538532 0.000878737 -0.000915478 9 6 0.020531687 -0.000249206 0.001789411 10 1 0.001709408 0.001010521 0.000060032 11 6 0.001889896 -0.000960235 0.001062822 12 1 0.000163484 0.000033391 0.000172582 13 6 -0.002411603 -0.000559941 0.000308355 14 1 0.000246548 -0.000100438 0.000236962 15 1 -0.000365435 0.000118644 0.000325909 16 1 0.000204084 -0.000064236 -0.000061432 ------------------------------------------------------------------- Cartesian Forces: Max 0.020531687 RMS 0.004261027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022384130 RMS 0.002516780 Search for a local minimum. Step number 70 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 10 11 12 13 14 15 70 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813837 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09265 0.00021 0.00000 0.00047 0.00047 2.09312 R2 2.09005 0.00015 0.00000 0.00034 0.00034 2.09039 R3 2.90569 0.00348 0.00000 0.00777 0.00776 2.91345 R4 2.90470 0.00170 0.00000 0.00379 0.00379 2.90848 R5 2.09015 0.00015 0.00000 0.00033 0.00033 2.09048 R6 2.09313 0.00019 0.00000 0.00043 0.00043 2.09356 R7 2.90965 0.00167 0.00000 0.00373 0.00373 2.91338 R8 2.04830 0.00177 0.00000 0.00396 0.00396 2.05226 R9 2.49700 0.02238 0.00000 0.05000 0.05000 2.54700 R10 2.83186 0.00158 0.00000 0.00352 0.00352 2.83539 R11 2.04696 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83178 0.00159 0.00000 0.00355 0.00355 2.83534 R13 2.09922 0.00016 0.00000 0.00036 0.00036 2.09957 R14 2.08947 0.00021 0.00000 0.00048 0.00048 2.08994 R15 2.09877 0.00018 0.00000 0.00041 0.00041 2.09917 R16 2.09232 0.00019 0.00000 0.00043 0.00043 2.09275 A1 1.84898 0.00027 0.00000 0.00061 0.00061 1.84959 A2 1.90116 -0.00025 0.00000 -0.00057 -0.00057 1.90060 A3 1.89729 -0.00062 0.00000 -0.00138 -0.00138 1.89591 A4 1.91205 -0.00084 0.00000 -0.00188 -0.00188 1.91016 A5 1.90322 -0.00067 0.00000 -0.00151 -0.00150 1.90172 A6 1.99543 0.00200 0.00000 0.00447 0.00447 1.99989 A7 1.91143 -0.00100 0.00000 -0.00224 -0.00224 1.90919 A8 1.89426 -0.00023 0.00000 -0.00052 -0.00052 1.89374 A9 2.01184 0.00222 0.00000 0.00496 0.00495 2.01679 A10 1.84644 0.00031 0.00000 0.00070 0.00069 1.84714 A11 1.89924 -0.00065 0.00000 -0.00146 -0.00145 1.89779 A12 1.89345 -0.00078 0.00000 -0.00174 -0.00174 1.89171 A13 2.14468 0.00167 0.00000 0.00374 0.00374 2.14842 A14 2.03293 -0.00002 0.00000 -0.00004 -0.00004 2.03289 A15 2.10553 -0.00165 0.00000 -0.00370 -0.00369 2.10184 A16 2.14839 0.00165 0.00000 0.00368 0.00368 2.15206 A17 2.09433 -0.00160 0.00000 -0.00358 -0.00358 2.09076 A18 2.04046 -0.00004 0.00000 -0.00010 -0.00010 2.04037 A19 1.94333 -0.00043 0.00000 -0.00096 -0.00096 1.94237 A20 1.91201 -0.00033 0.00000 -0.00073 -0.00073 1.91128 A21 1.91612 0.00058 0.00000 0.00129 0.00129 1.91741 A22 1.89760 0.00052 0.00000 0.00116 0.00116 1.89877 A23 1.94131 -0.00022 0.00000 -0.00049 -0.00049 1.94082 A24 1.85096 -0.00011 0.00000 -0.00024 -0.00024 1.85072 A25 1.97353 -0.00055 0.00000 -0.00122 -0.00122 1.97230 A26 1.91278 -0.00034 0.00000 -0.00076 -0.00076 1.91202 A27 1.90328 0.00066 0.00000 0.00147 0.00147 1.90475 A28 1.89354 0.00055 0.00000 0.00123 0.00123 1.89477 A29 1.92831 -0.00018 0.00000 -0.00039 -0.00039 1.92792 A30 1.84818 -0.00012 0.00000 -0.00028 -0.00028 1.84790 D1 2.14212 -0.00014 0.00000 -0.00030 -0.00030 2.14182 D2 0.13415 0.00016 0.00000 0.00036 0.00036 0.13451 D3 -1.99296 -0.00018 0.00000 -0.00039 -0.00039 -1.99336 D4 0.12698 0.00014 0.00000 0.00032 0.00032 0.12729 D5 -1.88099 0.00044 0.00000 0.00097 0.00097 -1.88002 D6 2.27508 0.00010 0.00000 0.00023 0.00022 2.27530 D7 -2.01501 0.00024 0.00000 0.00054 0.00055 -2.01447 D8 2.26021 0.00054 0.00000 0.00120 0.00120 2.26141 D9 0.13309 0.00020 0.00000 0.00045 0.00045 0.13354 D10 1.36989 -0.00007 0.00000 -0.00016 -0.00016 1.36972 D11 -2.81368 0.00009 0.00000 0.00020 0.00020 -2.81349 D12 -0.78775 0.00010 0.00000 0.00022 0.00022 -0.78753 D13 -2.90506 -0.00044 0.00000 -0.00099 -0.00098 -2.90604 D14 -0.80544 -0.00028 0.00000 -0.00063 -0.00063 -0.80607 D15 1.22049 -0.00027 0.00000 -0.00060 -0.00060 1.21989 D16 -0.75829 -0.00065 0.00000 -0.00144 -0.00144 -0.75973 D17 1.34133 -0.00049 0.00000 -0.00109 -0.00108 1.34024 D18 -2.91592 -0.00047 0.00000 -0.00106 -0.00106 -2.91698 D19 0.55242 0.00073 0.00000 0.00163 0.00163 0.55405 D20 -1.56241 0.00064 0.00000 0.00143 0.00143 -1.56098 D21 2.70501 0.00061 0.00000 0.00136 0.00136 2.70637 D22 2.70698 0.00049 0.00000 0.00109 0.00109 2.70807 D23 0.59215 0.00040 0.00000 0.00088 0.00088 0.59303 D24 -1.42361 0.00037 0.00000 0.00082 0.00082 -1.42280 D25 -1.57513 0.00010 0.00000 0.00023 0.00023 -1.57490 D26 2.59323 0.00001 0.00000 0.00002 0.00002 2.59325 D27 0.57746 -0.00002 0.00000 -0.00004 -0.00004 0.57742 D28 -0.01786 0.00010 0.00000 0.00022 0.00022 -0.01764 D29 3.12147 0.00064 0.00000 0.00142 0.00142 3.12289 D30 3.13354 -0.00035 0.00000 -0.00078 -0.00078 3.13276 D31 -0.01032 0.00019 0.00000 0.00043 0.00043 -0.00989 D32 2.49546 0.00027 0.00000 0.00059 0.00059 2.49606 D33 -1.66205 -0.00014 0.00000 -0.00031 -0.00031 -1.66235 D34 0.35676 -0.00007 0.00000 -0.00015 -0.00015 0.35661 D35 -0.65533 0.00069 0.00000 0.00155 0.00155 -0.65378 D36 1.47034 0.00029 0.00000 0.00065 0.00065 1.47099 D37 -2.79404 0.00036 0.00000 0.00081 0.00080 -2.79323 D38 0.73439 -0.00102 0.00000 -0.00229 -0.00229 0.73210 D39 -1.37370 -0.00069 0.00000 -0.00154 -0.00154 -1.37524 D40 2.87764 -0.00075 0.00000 -0.00167 -0.00167 2.87597 D41 -2.40933 -0.00052 0.00000 -0.00115 -0.00115 -2.41048 D42 1.76576 -0.00018 0.00000 -0.00040 -0.00040 1.76536 D43 -0.26608 -0.00024 0.00000 -0.00053 -0.00053 -0.26661 Item Value Threshold Converged? Maximum Force 0.022384 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.033794 0.001800 NO RMS Displacement 0.008137 0.001200 NO Predicted change in Energy=-2.145131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683710 -1.280295 -0.078858 2 1 0 1.068398 -1.497016 -1.094679 3 1 0 1.003671 -2.128389 0.555182 4 6 0 -0.856369 -1.229084 -0.128586 5 1 0 -1.271523 -1.967184 0.583182 6 1 0 -1.186870 -1.558965 -1.133229 7 6 0 -0.625631 1.292423 -0.286289 8 1 0 -1.142746 2.154903 -0.696333 9 6 0 0.715111 1.227411 -0.164687 10 1 0 1.381463 2.023532 -0.480980 11 6 0 1.350983 0.007916 0.435050 12 1 0 1.253715 0.060557 1.540577 13 6 0 -1.485717 0.147857 0.162587 14 1 0 -1.668798 0.249702 1.253487 15 1 0 -2.482031 0.200542 -0.318034 16 1 0 2.436378 -0.021574 0.224871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107631 0.000000 3 H 1.106185 1.767729 0.000000 4 C 1.541733 2.170220 2.176243 0.000000 5 H 2.175558 2.917449 2.281070 1.106235 0.000000 6 H 2.165277 2.256448 2.823729 1.107863 1.766316 7 C 2.894180 3.362172 3.881321 2.536948 3.434849 8 H 3.939264 4.287698 4.951766 3.443213 4.318025 9 C 2.509371 2.900380 3.444252 2.916372 3.835552 10 H 3.400564 3.587324 4.295905 3.963784 4.908828 11 C 1.539104 2.164427 2.167684 2.592346 3.286412 12 H 2.178385 3.066750 2.413505 2.983577 3.377154 13 C 2.608510 3.287831 3.395950 1.541696 2.167066 14 H 3.106497 4.007138 3.644864 2.181049 2.349833 15 H 3.503142 4.011288 4.282119 2.173131 2.641317 16 H 2.179099 2.406140 2.569129 3.524939 4.202656 6 7 8 9 10 6 H 0.000000 7 C 3.026997 0.000000 8 H 3.739738 1.086009 0.000000 9 C 3.509915 1.347815 2.143484 0.000000 10 H 4.456013 2.144960 2.536783 1.085299 0.000000 11 C 3.369764 2.465216 3.479693 1.500395 2.214215 12 H 3.965923 2.896010 3.890126 2.135314 2.820689 13 C 2.163721 1.500422 2.209888 2.473093 3.486123 14 H 3.033141 2.132223 2.776387 2.941115 3.931786 15 H 2.331920 2.153934 2.399233 3.361502 4.275094 16 H 4.163644 3.371019 4.289032 2.162054 2.406975 11 12 13 14 15 11 C 0.000000 12 H 1.111046 0.000000 13 C 2.853188 3.067729 0.000000 14 H 3.138053 2.942665 1.110835 0.000000 15 H 3.911040 4.174905 1.107436 1.770154 0.000000 16 H 1.105950 1.771022 3.926246 4.240767 4.953264 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 0.715465 -1.239316 -0.205576 2 1 0 1.019049 -1.398608 -1.258814 3 1 0 1.083255 -2.119948 0.353765 4 6 0 -0.823713 -1.190438 -0.131539 5 1 0 -1.182556 -1.967898 0.568850 6 1 0 -1.232360 -1.465650 -1.123823 7 6 0 -0.603321 1.336660 -0.167747 8 1 0 -1.150072 2.218701 -0.487877 9 6 0 0.742757 1.269404 -0.155375 10 1 0 1.383109 2.083866 -0.478604 11 6 0 1.422391 0.020845 0.324605 12 1 0 1.412200 0.012304 1.435572 13 6 0 -1.426787 0.166364 0.283451 14 1 0 -1.523620 0.207479 1.389293 15 1 0 -2.457675 0.242168 -0.113965 16 1 0 2.487922 0.006472 0.028693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5996667 4.5731309 2.5577403 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 146.2545873512 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.000386 -0.000048 -0.018069 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.158070596592E-02 A.U. after 11 cycles NFock= 10 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 -0.000632556 0.000327148 0.000424914 2 1 -0.000161400 0.000290119 0.000010630 3 1 0.000004578 -0.000068236 -0.000273019 4 6 0.000538314 0.000317275 -0.000047467 5 1 -0.000038014 0.000173394 0.000016104 6 1 0.000221614 -0.000079331 0.000091200 7 6 0.012674389 -0.001159877 0.000922291 8 1 0.000998588 -0.000784336 0.000021040 9 6 -0.012683413 0.000348187 -0.000755600 10 1 -0.001098652 -0.000379028 0.000506866 11 6 -0.001335781 0.000472592 -0.000446823 12 1 0.000038835 0.000135275 -0.000117366 13 6 0.001194634 0.000520646 -0.000511783 14 1 0.000441959 -0.000015310 -0.000024147 15 1 -0.000005630 0.000020835 0.000329683 16 1 -0.000157465 -0.000119352 -0.000146522 ------------------------------------------------------------------- Cartesian Forces: Max 0.012683413 RMS 0.002636087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013905451 RMS 0.001565166 Search for a local minimum. Step number 71 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 10 11 12 13 14 15 71 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818247 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09312 -0.00012 0.00000 -0.00044 -0.00044 2.09268 R2 2.09039 -0.00010 0.00000 -0.00037 -0.00037 2.09002 R3 2.91345 -0.00216 0.00000 -0.00776 -0.00777 2.90569 R4 2.90848 -0.00104 0.00000 -0.00375 -0.00376 2.90473 R5 2.09048 -0.00009 0.00000 -0.00033 -0.00033 2.09015 R6 2.09356 -0.00013 0.00000 -0.00045 -0.00045 2.09311 R7 2.91338 -0.00104 0.00000 -0.00375 -0.00376 2.90963 R8 2.05226 -0.00111 0.00000 -0.00398 -0.00398 2.04828 R9 2.54700 -0.01391 0.00000 -0.05000 -0.05000 2.49700 R10 2.83539 -0.00098 0.00000 -0.00352 -0.00352 2.83187 R11 2.05092 -0.00110 0.00000 -0.00396 -0.00396 2.04696 R12 2.83534 -0.00098 0.00000 -0.00352 -0.00352 2.83182 R13 2.09957 -0.00011 0.00000 -0.00041 -0.00041 2.09916 R14 2.08994 -0.00012 0.00000 -0.00044 -0.00044 2.08950 R15 2.09917 -0.00010 0.00000 -0.00035 -0.00035 2.09882 R16 2.09275 -0.00014 0.00000 -0.00049 -0.00049 2.09226 A1 1.84959 -0.00017 0.00000 -0.00059 -0.00060 1.84900 A2 1.90060 0.00014 0.00000 0.00049 0.00049 1.90108 A3 1.89591 0.00033 0.00000 0.00120 0.00120 1.89711 A4 1.91016 0.00054 0.00000 0.00194 0.00195 1.91211 A5 1.90172 0.00046 0.00000 0.00164 0.00165 1.90337 A6 1.99989 -0.00123 0.00000 -0.00443 -0.00443 1.99546 A7 1.90919 0.00064 0.00000 0.00231 0.00231 1.91149 A8 1.89374 0.00015 0.00000 0.00053 0.00053 1.89427 A9 2.01679 -0.00143 0.00000 -0.00513 -0.00513 2.01166 A10 1.84714 -0.00018 0.00000 -0.00066 -0.00067 1.84647 A11 1.89779 0.00039 0.00000 0.00139 0.00139 1.89918 A12 1.89171 0.00053 0.00000 0.00190 0.00190 1.89360 A13 2.14842 -0.00102 0.00000 -0.00368 -0.00368 2.14474 A14 2.03289 0.00004 0.00000 0.00013 0.00013 2.03302 A15 2.10184 0.00098 0.00000 0.00354 0.00354 2.10538 A16 2.15206 -0.00102 0.00000 -0.00367 -0.00367 2.14839 A17 2.09076 0.00100 0.00000 0.00359 0.00360 2.09436 A18 2.04037 0.00002 0.00000 0.00008 0.00007 2.04044 A19 1.94237 0.00025 0.00000 0.00089 0.00088 1.94326 A20 1.91128 0.00026 0.00000 0.00092 0.00092 1.91220 A21 1.91741 -0.00040 0.00000 -0.00145 -0.00145 1.91596 A22 1.89877 -0.00028 0.00000 -0.00101 -0.00101 1.89776 A23 1.94082 0.00010 0.00000 0.00036 0.00036 1.94118 A24 1.85072 0.00008 0.00000 0.00028 0.00028 1.85100 A25 1.97230 0.00032 0.00000 0.00114 0.00114 1.97345 A26 1.91202 0.00017 0.00000 0.00060 0.00060 1.91262 A27 1.90475 -0.00035 0.00000 -0.00127 -0.00128 1.90347 A28 1.89477 -0.00041 0.00000 -0.00147 -0.00147 1.89330 A29 1.92792 0.00018 0.00000 0.00066 0.00066 1.92858 A30 1.84790 0.00008 0.00000 0.00030 0.00030 1.84820 D1 2.14182 0.00032 0.00000 0.00115 0.00115 2.14296 D2 0.13451 0.00012 0.00000 0.00042 0.00042 0.13492 D3 -1.99336 0.00030 0.00000 0.00108 0.00108 -1.99228 D4 0.12729 0.00015 0.00000 0.00052 0.00052 0.12781 D5 -1.88002 -0.00006 0.00000 -0.00021 -0.00021 -1.88023 D6 2.27530 0.00013 0.00000 0.00046 0.00045 2.27575 D7 -2.01447 0.00001 0.00000 0.00003 0.00003 -2.01444 D8 2.26141 -0.00020 0.00000 -0.00070 -0.00070 2.26070 D9 0.13354 -0.00001 0.00000 -0.00004 -0.00004 0.13350 D10 1.36972 -0.00011 0.00000 -0.00039 -0.00039 1.36934 D11 -2.81349 -0.00013 0.00000 -0.00047 -0.00047 -2.81396 D12 -0.78753 -0.00012 0.00000 -0.00043 -0.00043 -0.78796 D13 -2.90604 0.00012 0.00000 0.00043 0.00043 -2.90562 D14 -0.80607 0.00010 0.00000 0.00034 0.00035 -0.80572 D15 1.21989 0.00011 0.00000 0.00039 0.00039 1.22027 D16 -0.75973 0.00031 0.00000 0.00111 0.00110 -0.75863 D17 1.34024 0.00028 0.00000 0.00102 0.00102 1.34127 D18 -2.91698 0.00030 0.00000 0.00106 0.00106 -2.91592 D19 0.55405 -0.00038 0.00000 -0.00138 -0.00139 0.55267 D20 -1.56098 -0.00019 0.00000 -0.00070 -0.00070 -1.56168 D21 2.70637 -0.00019 0.00000 -0.00068 -0.00068 2.70569 D22 2.70807 -0.00026 0.00000 -0.00093 -0.00093 2.70713 D23 0.59303 -0.00007 0.00000 -0.00024 -0.00025 0.59279 D24 -1.42280 -0.00006 0.00000 -0.00023 -0.00023 -1.42303 D25 -1.57490 0.00000 0.00000 0.00001 0.00001 -1.57489 D26 2.59325 0.00019 0.00000 0.00069 0.00069 2.59394 D27 0.57742 0.00020 0.00000 0.00071 0.00071 0.57813 D28 -0.01764 0.00010 0.00000 0.00035 0.00035 -0.01729 D29 3.12289 -0.00021 0.00000 -0.00076 -0.00076 3.12213 D30 3.13276 0.00054 0.00000 0.00195 0.00195 3.13471 D31 -0.00989 0.00023 0.00000 0.00083 0.00083 -0.00906 D32 2.49606 -0.00033 0.00000 -0.00120 -0.00120 2.49486 D33 -1.66235 -0.00020 0.00000 -0.00073 -0.00073 -1.66308 D34 0.35661 -0.00024 0.00000 -0.00085 -0.00085 0.35576 D35 -0.65378 -0.00075 0.00000 -0.00271 -0.00272 -0.65650 D36 1.47099 -0.00062 0.00000 -0.00224 -0.00224 1.46875 D37 -2.79323 -0.00066 0.00000 -0.00236 -0.00236 -2.79560 D38 0.73210 0.00048 0.00000 0.00172 0.00172 0.73383 D39 -1.37524 0.00019 0.00000 0.00068 0.00068 -1.37456 D40 2.87597 0.00021 0.00000 0.00074 0.00074 2.87671 D41 -2.41048 0.00019 0.00000 0.00068 0.00068 -2.40980 D42 1.76536 -0.00010 0.00000 -0.00036 -0.00036 1.76500 D43 -0.26661 -0.00009 0.00000 -0.00031 -0.00031 -0.26692 Item Value Threshold Converged? Maximum Force 0.013905 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.033755 0.001800 NO RMS Displacement 0.008185 0.001200 NO Predicted change in Energy=-4.933400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681518 -1.280694 -0.079328 2 1 0 1.066468 -1.496550 -1.094980 3 1 0 1.003890 -2.128063 0.554118 4 6 0 -0.854482 -1.230072 -0.128536 5 1 0 -1.271542 -1.967142 0.582915 6 1 0 -1.185614 -1.559646 -1.132809 7 6 0 -0.612667 1.288230 -0.284633 8 1 0 -1.125264 2.151021 -0.694124 9 6 0 0.701710 1.224718 -0.164777 10 1 0 1.363601 2.021941 -0.480485 11 6 0 1.341571 0.009112 0.433955 12 1 0 1.244092 0.062385 1.539216 13 6 0 -1.476115 0.148103 0.162859 14 1 0 -1.658056 0.251342 1.253630 15 1 0 -2.472150 0.204323 -0.317340 16 1 0 2.426782 -0.016670 0.223579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107398 0.000000 3 H 1.105989 1.766989 0.000000 4 C 1.537622 2.166813 2.173926 0.000000 5 H 2.173527 2.916004 2.281297 1.106062 0.000000 6 H 2.161903 2.253284 2.821835 1.107625 1.765544 7 C 2.883823 3.351292 3.871410 2.534696 3.432812 8 H 3.926717 4.274243 4.939835 3.438750 4.314104 9 C 2.506950 2.898901 3.442276 2.906723 3.826322 10 H 3.396110 3.584086 4.292124 3.952132 4.897712 11 C 1.537117 2.163410 2.167022 2.583529 3.279654 12 H 2.177162 3.066076 2.413748 2.975879 3.370743 13 C 2.599134 3.278990 3.388870 1.539709 2.166232 14 H 3.097986 3.999266 3.638248 2.179610 2.349665 15 H 3.493930 4.002438 4.275783 2.170249 2.639541 16 H 2.176111 2.403976 2.567462 3.516110 4.196554 6 7 8 9 10 6 H 0.000000 7 C 3.026231 0.000000 8 H 3.736996 1.083904 0.000000 9 C 3.500252 1.321357 2.115675 0.000000 10 H 4.444299 2.117150 2.501349 1.083206 0.000000 11 C 3.361907 2.443677 3.456243 1.498533 2.210920 12 H 3.959063 2.876920 3.868340 2.132789 2.816617 13 C 2.163228 1.498559 2.206626 2.451401 3.462534 14 H 3.032816 2.129372 2.772434 2.920246 3.908015 15 H 2.330612 2.152580 2.397020 3.337345 4.247745 16 H 4.155716 3.346534 4.261232 2.160495 2.404578 11 12 13 14 15 11 C 0.000000 12 H 1.110830 0.000000 13 C 2.834107 3.049792 0.000000 14 H 3.119023 2.922281 1.110649 0.000000 15 H 3.891917 4.156609 1.107176 1.770001 0.000000 16 H 1.105715 1.770850 3.906846 4.221225 4.933657 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 0.663405 -1.266520 -0.204971 2 1 0 0.960649 -1.437728 -1.257902 3 1 0 0.998272 -2.159999 0.354289 4 6 0 -0.868524 -1.157123 -0.130754 5 1 0 -1.259864 -1.918035 0.570131 6 1 0 -1.288454 -1.416298 -1.122379 7 6 0 -0.536690 1.355477 -0.168342 8 1 0 -1.043362 2.258453 -0.488914 9 6 0 0.779307 1.237262 -0.155555 10 1 0 1.447195 2.026572 -0.478433 11 6 0 1.412790 -0.033203 0.324255 12 1 0 1.402134 -0.039831 1.435014 13 6 0 -1.409332 0.223862 0.282904 14 1 0 -1.503198 0.270997 1.388575 15 1 0 -2.435956 0.343829 -0.113943 16 1 0 2.476839 -0.086485 0.028337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6362793 4.6048604 2.5786006 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 146.5814901188 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.000373 0.000003 0.019905 Ang= 2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.136741052006E-02 A.U. after 10 cycles NFock= 9 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 0.000910466 -0.000782179 0.000221346 2 1 0.000116037 0.000192502 -0.000228361 3 1 0.000172464 -0.000234488 -0.000137508 4 6 -0.001012411 -0.000597123 -0.000294591 5 1 -0.000185627 0.000025767 0.000149150 6 1 -0.000068790 -0.000155572 -0.000138836 7 6 -0.020363252 0.001454455 -0.002529189 8 1 -0.001538638 0.000879080 -0.000914635 9 6 0.020533007 -0.000249313 0.001793172 10 1 0.001710633 0.001003025 0.000043502 11 6 0.001897401 -0.000957355 0.001051871 12 1 0.000154022 0.000029664 0.000172552 13 6 -0.002402846 -0.000565788 0.000313345 14 1 0.000231095 -0.000100562 0.000233791 15 1 -0.000359790 0.000118222 0.000313452 16 1 0.000206230 -0.000060335 -0.000049059 ------------------------------------------------------------------- Cartesian Forces: Max 0.020533007 RMS 0.004261052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022387024 RMS 0.002517014 Search for a local minimum. Step number 72 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 10 11 12 13 14 15 72 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813878 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09268 0.00021 0.00000 0.00047 0.00047 2.09315 R2 2.09002 0.00015 0.00000 0.00034 0.00034 2.09035 R3 2.90569 0.00348 0.00000 0.00777 0.00777 2.91345 R4 2.90473 0.00170 0.00000 0.00379 0.00379 2.90852 R5 2.09015 0.00015 0.00000 0.00033 0.00033 2.09049 R6 2.09311 0.00019 0.00000 0.00043 0.00043 2.09354 R7 2.90963 0.00167 0.00000 0.00373 0.00373 2.91336 R8 2.04828 0.00177 0.00000 0.00396 0.00396 2.05224 R9 2.49700 0.02239 0.00000 0.05000 0.05000 2.54701 R10 2.83187 0.00158 0.00000 0.00352 0.00352 2.83539 R11 2.04696 0.00177 0.00000 0.00395 0.00395 2.05092 R12 2.83182 0.00159 0.00000 0.00355 0.00355 2.83537 R13 2.09916 0.00016 0.00000 0.00036 0.00036 2.09952 R14 2.08950 0.00021 0.00000 0.00048 0.00048 2.08998 R15 2.09882 0.00018 0.00000 0.00041 0.00041 2.09923 R16 2.09226 0.00019 0.00000 0.00043 0.00043 2.09269 A1 1.84900 0.00027 0.00000 0.00061 0.00061 1.84961 A2 1.90108 -0.00025 0.00000 -0.00057 -0.00057 1.90052 A3 1.89711 -0.00062 0.00000 -0.00138 -0.00138 1.89573 A4 1.91211 -0.00084 0.00000 -0.00189 -0.00188 1.91023 A5 1.90337 -0.00068 0.00000 -0.00151 -0.00151 1.90186 A6 1.99546 0.00200 0.00000 0.00447 0.00446 1.99993 A7 1.91149 -0.00101 0.00000 -0.00225 -0.00224 1.90925 A8 1.89427 -0.00023 0.00000 -0.00052 -0.00051 1.89376 A9 2.01166 0.00222 0.00000 0.00496 0.00496 2.01661 A10 1.84647 0.00031 0.00000 0.00070 0.00069 1.84717 A11 1.89918 -0.00065 0.00000 -0.00145 -0.00145 1.89773 A12 1.89360 -0.00078 0.00000 -0.00175 -0.00175 1.89186 A13 2.14474 0.00167 0.00000 0.00374 0.00374 2.14847 A14 2.03302 -0.00002 0.00000 -0.00004 -0.00004 2.03298 A15 2.10538 -0.00165 0.00000 -0.00369 -0.00368 2.10170 A16 2.14839 0.00165 0.00000 0.00368 0.00368 2.15207 A17 2.09436 -0.00161 0.00000 -0.00359 -0.00358 2.09078 A18 2.04044 -0.00004 0.00000 -0.00009 -0.00009 2.04034 A19 1.94326 -0.00043 0.00000 -0.00096 -0.00096 1.94230 A20 1.91220 -0.00033 0.00000 -0.00074 -0.00074 1.91147 A21 1.91596 0.00058 0.00000 0.00129 0.00129 1.91725 A22 1.89776 0.00052 0.00000 0.00116 0.00116 1.89892 A23 1.94118 -0.00022 0.00000 -0.00049 -0.00049 1.94069 A24 1.85100 -0.00011 0.00000 -0.00024 -0.00024 1.85076 A25 1.97345 -0.00055 0.00000 -0.00123 -0.00123 1.97222 A26 1.91262 -0.00034 0.00000 -0.00076 -0.00076 1.91186 A27 1.90347 0.00066 0.00000 0.00147 0.00147 1.90494 A28 1.89330 0.00056 0.00000 0.00124 0.00124 1.89454 A29 1.92858 -0.00018 0.00000 -0.00040 -0.00040 1.92818 A30 1.84820 -0.00013 0.00000 -0.00028 -0.00028 1.84792 D1 2.14296 -0.00014 0.00000 -0.00032 -0.00032 2.14265 D2 0.13492 0.00015 0.00000 0.00034 0.00034 0.13526 D3 -1.99228 -0.00018 0.00000 -0.00040 -0.00040 -1.99268 D4 0.12781 0.00014 0.00000 0.00030 0.00030 0.12812 D5 -1.88023 0.00043 0.00000 0.00096 0.00096 -1.87927 D6 2.27575 0.00010 0.00000 0.00022 0.00021 2.27597 D7 -2.01444 0.00024 0.00000 0.00054 0.00054 -2.01390 D8 2.26070 0.00054 0.00000 0.00120 0.00120 2.26190 D9 0.13350 0.00020 0.00000 0.00045 0.00045 0.13395 D10 1.36934 -0.00007 0.00000 -0.00015 -0.00015 1.36918 D11 -2.81396 0.00009 0.00000 0.00020 0.00019 -2.81376 D12 -0.78796 0.00010 0.00000 0.00022 0.00022 -0.78774 D13 -2.90562 -0.00044 0.00000 -0.00098 -0.00098 -2.90659 D14 -0.80572 -0.00028 0.00000 -0.00063 -0.00063 -0.80635 D15 1.22027 -0.00027 0.00000 -0.00061 -0.00061 1.21967 D16 -0.75863 -0.00064 0.00000 -0.00144 -0.00144 -0.76007 D17 1.34127 -0.00049 0.00000 -0.00109 -0.00109 1.34018 D18 -2.91592 -0.00048 0.00000 -0.00107 -0.00107 -2.91699 D19 0.55267 0.00073 0.00000 0.00163 0.00163 0.55430 D20 -1.56168 0.00063 0.00000 0.00141 0.00141 -1.56027 D21 2.70569 0.00060 0.00000 0.00135 0.00135 2.70704 D22 2.70713 0.00049 0.00000 0.00109 0.00109 2.70823 D23 0.59279 0.00039 0.00000 0.00087 0.00087 0.59366 D24 -1.42303 0.00036 0.00000 0.00081 0.00081 -1.42222 D25 -1.57489 0.00010 0.00000 0.00023 0.00023 -1.57467 D26 2.59394 0.00000 0.00000 0.00001 0.00001 2.59395 D27 0.57813 -0.00002 0.00000 -0.00006 -0.00005 0.57808 D28 -0.01729 0.00010 0.00000 0.00022 0.00022 -0.01707 D29 3.12213 0.00064 0.00000 0.00142 0.00142 3.12355 D30 3.13471 -0.00036 0.00000 -0.00080 -0.00080 3.13390 D31 -0.00906 0.00018 0.00000 0.00040 0.00040 -0.00865 D32 2.49486 0.00026 0.00000 0.00059 0.00059 2.49545 D33 -1.66308 -0.00014 0.00000 -0.00030 -0.00030 -1.66339 D34 0.35576 -0.00006 0.00000 -0.00014 -0.00014 0.35561 D35 -0.65650 0.00070 0.00000 0.00157 0.00157 -0.65493 D36 1.46875 0.00030 0.00000 0.00068 0.00067 1.46942 D37 -2.79560 0.00037 0.00000 0.00083 0.00083 -2.79476 D38 0.73383 -0.00102 0.00000 -0.00228 -0.00228 0.73155 D39 -1.37456 -0.00068 0.00000 -0.00152 -0.00152 -1.37608 D40 2.87671 -0.00074 0.00000 -0.00165 -0.00165 2.87507 D41 -2.40980 -0.00051 0.00000 -0.00114 -0.00114 -2.41094 D42 1.76500 -0.00017 0.00000 -0.00038 -0.00038 1.76461 D43 -0.26692 -0.00023 0.00000 -0.00051 -0.00051 -0.26743 Item Value Threshold Converged? Maximum Force 0.022387 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.033796 0.001800 NO RMS Displacement 0.008137 0.001200 NO Predicted change in Energy=-2.147265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683619 -1.280222 -0.078931 2 1 0 1.068226 -1.496340 -1.094931 3 1 0 1.003754 -2.128600 0.554611 4 6 0 -0.856466 -1.229152 -0.128582 5 1 0 -1.271586 -1.967074 0.583394 6 1 0 -1.187006 -1.559255 -1.133128 7 6 0 -0.625595 1.292224 -0.286928 8 1 0 -1.142626 2.154456 -0.697574 9 6 0 0.715082 1.227461 -0.164435 10 1 0 1.381485 2.023793 -0.480083 11 6 0 1.350840 0.007898 0.435327 12 1 0 1.253668 0.060421 1.540841 13 6 0 -1.485668 0.147861 0.162497 14 1 0 -1.667895 0.249971 1.253546 15 1 0 -2.482312 0.200516 -0.317370 16 1 0 2.436224 -0.021622 0.225009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107649 0.000000 3 H 1.106168 1.767738 0.000000 4 C 1.541732 2.170176 2.176276 0.000000 5 H 2.175607 2.917719 2.281247 1.106238 0.000000 6 H 2.165278 2.256433 2.823481 1.107853 1.766329 7 C 2.893922 3.361248 3.881366 2.536871 3.434791 8 H 3.938896 4.286499 4.951715 3.443028 4.317930 9 C 2.509337 2.899935 3.444343 2.916504 3.835511 10 H 3.400655 3.587131 4.296003 3.964042 4.908848 11 C 1.539123 2.164323 2.167792 2.592390 3.286268 12 H 2.178518 3.066788 2.413902 2.983729 3.377033 13 C 2.608354 3.287385 3.396064 1.541683 2.167011 14 H 3.105898 4.006408 3.644698 2.180940 2.349778 15 H 3.503221 4.011264 4.282264 2.173238 2.641151 16 H 2.179008 2.405920 2.569040 3.524906 4.202508 6 7 8 9 10 6 H 0.000000 7 C 3.026908 0.000000 8 H 3.739429 1.086000 0.000000 9 C 3.510283 1.347818 2.143510 0.000000 10 H 4.456664 2.144964 2.536831 1.085299 0.000000 11 C 3.369968 2.465246 3.479734 1.500412 2.214215 12 H 3.966151 2.896499 3.890721 2.135421 2.820514 13 C 2.163814 1.500425 2.209937 2.472997 3.486057 14 H 3.033277 2.132074 2.776660 2.940192 3.930729 15 H 2.332396 2.154101 2.399416 3.361745 4.275481 16 H 4.163730 3.370906 4.288897 2.161990 2.406938 11 12 13 14 15 11 C 0.000000 12 H 1.111018 0.000000 13 C 2.853033 3.067806 0.000000 14 H 3.137012 2.941768 1.110865 0.000000 15 H 3.911100 4.174939 1.107404 1.770169 0.000000 16 H 1.105967 1.771040 3.926049 4.239746 4.953333 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 0.712583 -1.240815 -0.205801 2 1 0 1.015543 -1.400114 -1.259235 3 1 0 1.078620 -2.122560 0.352903 4 6 0 -0.826470 -1.188630 -0.131439 5 1 0 -1.186891 -1.965159 0.569177 6 1 0 -1.235929 -1.463092 -1.123584 7 6 0 -0.600329 1.337874 -0.168191 8 1 0 -1.145114 2.220945 -0.488799 9 6 0 0.745603 1.267793 -0.155139 10 1 0 1.387830 2.081011 -0.477775 11 6 0 1.422399 0.017614 0.324687 12 1 0 1.412465 0.008914 1.435627 13 6 0 -1.426289 0.169575 0.283629 14 1 0 -1.521985 0.211099 1.389585 15 1 0 -2.457339 0.247645 -0.112838 16 1 0 2.487824 0.000844 0.028459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5998308 4.5731282 2.5579110 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 146.2556769718 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.000386 -0.000047 -0.018782 Ang= -2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.158479939216E-02 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 -0.000630077 0.000332445 0.000406080 2 1 -0.000161552 0.000280708 0.000013247 3 1 0.000004435 -0.000062897 -0.000265539 4 6 0.000539690 0.000316406 -0.000036289 5 1 -0.000033851 0.000168101 0.000012751 6 1 0.000216577 -0.000074595 0.000090983 7 6 0.012668310 -0.001142492 0.000966707 8 1 0.000998030 -0.000782948 0.000023994 9 6 -0.012680855 0.000341338 -0.000773410 10 1 -0.001097648 -0.000387060 0.000488923 11 6 -0.001328214 0.000473829 -0.000458709 12 1 0.000029591 0.000131469 -0.000117386 13 6 0.001204034 0.000516180 -0.000506498 14 1 0.000426945 -0.000015230 -0.000027555 15 1 0.000000045 0.000020359 0.000317212 16 1 -0.000155458 -0.000115612 -0.000134511 ------------------------------------------------------------------- Cartesian Forces: Max 0.012680855 RMS 0.002635205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013901930 RMS 0.001564586 Search for a local minimum. Step number 73 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 10 11 12 13 14 15 73 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818153 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09315 -0.00012 0.00000 -0.00044 -0.00044 2.09271 R2 2.09035 -0.00010 0.00000 -0.00037 -0.00037 2.08999 R3 2.91345 -0.00216 0.00000 -0.00777 -0.00777 2.90568 R4 2.90852 -0.00105 0.00000 -0.00376 -0.00376 2.90476 R5 2.09049 -0.00009 0.00000 -0.00033 -0.00033 2.09016 R6 2.09354 -0.00012 0.00000 -0.00045 -0.00045 2.09309 R7 2.91336 -0.00104 0.00000 -0.00375 -0.00375 2.90961 R8 2.05224 -0.00111 0.00000 -0.00398 -0.00398 2.04826 R9 2.54701 -0.01390 0.00000 -0.05000 -0.05000 2.49701 R10 2.83539 -0.00098 0.00000 -0.00352 -0.00352 2.83187 R11 2.05092 -0.00110 0.00000 -0.00396 -0.00396 2.04696 R12 2.83537 -0.00098 0.00000 -0.00352 -0.00352 2.83185 R13 2.09952 -0.00011 0.00000 -0.00041 -0.00041 2.09911 R14 2.08998 -0.00012 0.00000 -0.00045 -0.00045 2.08953 R15 2.09923 -0.00010 0.00000 -0.00035 -0.00035 2.09888 R16 2.09269 -0.00014 0.00000 -0.00049 -0.00049 2.09220 A1 1.84961 -0.00017 0.00000 -0.00059 -0.00060 1.84901 A2 1.90052 0.00014 0.00000 0.00049 0.00049 1.90101 A3 1.89573 0.00034 0.00000 0.00121 0.00120 1.89693 A4 1.91023 0.00054 0.00000 0.00194 0.00194 1.91217 A5 1.90186 0.00046 0.00000 0.00164 0.00165 1.90351 A6 1.99993 -0.00123 0.00000 -0.00443 -0.00443 1.99550 A7 1.90925 0.00064 0.00000 0.00231 0.00231 1.91156 A8 1.89376 0.00015 0.00000 0.00053 0.00053 1.89428 A9 2.01661 -0.00142 0.00000 -0.00512 -0.00513 2.01149 A10 1.84717 -0.00018 0.00000 -0.00066 -0.00067 1.84650 A11 1.89773 0.00039 0.00000 0.00139 0.00139 1.89912 A12 1.89186 0.00053 0.00000 0.00189 0.00189 1.89375 A13 2.14847 -0.00102 0.00000 -0.00368 -0.00368 2.14480 A14 2.03298 0.00004 0.00000 0.00013 0.00013 2.03310 A15 2.10170 0.00098 0.00000 0.00354 0.00354 2.10524 A16 2.15207 -0.00102 0.00000 -0.00367 -0.00368 2.14839 A17 2.09078 0.00100 0.00000 0.00360 0.00360 2.09438 A18 2.04034 0.00002 0.00000 0.00008 0.00007 2.04042 A19 1.94230 0.00025 0.00000 0.00088 0.00088 1.94318 A20 1.91147 0.00025 0.00000 0.00091 0.00092 1.91238 A21 1.91725 -0.00040 0.00000 -0.00145 -0.00144 1.91580 A22 1.89892 -0.00028 0.00000 -0.00101 -0.00101 1.89791 A23 1.94069 0.00010 0.00000 0.00037 0.00037 1.94106 A24 1.85076 0.00008 0.00000 0.00028 0.00028 1.85104 A25 1.97222 0.00032 0.00000 0.00115 0.00115 1.97337 A26 1.91186 0.00017 0.00000 0.00060 0.00061 1.91246 A27 1.90494 -0.00036 0.00000 -0.00128 -0.00128 1.90366 A28 1.89454 -0.00041 0.00000 -0.00146 -0.00147 1.89307 A29 1.92818 0.00018 0.00000 0.00065 0.00065 1.92884 A30 1.84792 0.00008 0.00000 0.00030 0.00030 1.84822 D1 2.14265 0.00031 0.00000 0.00112 0.00112 2.14377 D2 0.13526 0.00011 0.00000 0.00039 0.00039 0.13566 D3 -1.99268 0.00030 0.00000 0.00106 0.00106 -1.99162 D4 0.12812 0.00014 0.00000 0.00050 0.00050 0.12862 D5 -1.87927 -0.00006 0.00000 -0.00023 -0.00023 -1.87950 D6 2.27597 0.00012 0.00000 0.00044 0.00044 2.27640 D7 -2.01390 0.00000 0.00000 0.00001 0.00001 -2.01389 D8 2.26190 -0.00020 0.00000 -0.00072 -0.00072 2.26118 D9 0.13395 -0.00001 0.00000 -0.00005 -0.00005 0.13390 D10 1.36918 -0.00011 0.00000 -0.00038 -0.00038 1.36880 D11 -2.81376 -0.00013 0.00000 -0.00047 -0.00047 -2.81424 D12 -0.78774 -0.00012 0.00000 -0.00044 -0.00044 -0.78818 D13 -2.90659 0.00012 0.00000 0.00044 0.00044 -2.90616 D14 -0.80635 0.00010 0.00000 0.00034 0.00034 -0.80601 D15 1.21967 0.00011 0.00000 0.00038 0.00038 1.22005 D16 -0.76007 0.00031 0.00000 0.00111 0.00110 -0.75896 D17 1.34018 0.00028 0.00000 0.00101 0.00101 1.34119 D18 -2.91699 0.00029 0.00000 0.00105 0.00105 -2.91594 D19 0.55430 -0.00039 0.00000 -0.00139 -0.00139 0.55290 D20 -1.56027 -0.00020 0.00000 -0.00072 -0.00072 -1.56099 D21 2.70704 -0.00019 0.00000 -0.00070 -0.00070 2.70634 D22 2.70823 -0.00026 0.00000 -0.00093 -0.00094 2.70729 D23 0.59366 -0.00007 0.00000 -0.00026 -0.00026 0.59339 D24 -1.42222 -0.00007 0.00000 -0.00024 -0.00025 -1.42246 D25 -1.57467 0.00000 0.00000 0.00000 0.00000 -1.57467 D26 2.59395 0.00019 0.00000 0.00067 0.00067 2.59462 D27 0.57808 0.00019 0.00000 0.00069 0.00069 0.57877 D28 -0.01707 0.00010 0.00000 0.00035 0.00035 -0.01672 D29 3.12355 -0.00021 0.00000 -0.00076 -0.00076 3.12279 D30 3.13390 0.00053 0.00000 0.00191 0.00191 3.13582 D31 -0.00865 0.00022 0.00000 0.00080 0.00080 -0.00785 D32 2.49545 -0.00034 0.00000 -0.00121 -0.00121 2.49424 D33 -1.66339 -0.00020 0.00000 -0.00072 -0.00072 -1.66411 D34 0.35561 -0.00023 0.00000 -0.00084 -0.00084 0.35477 D35 -0.65493 -0.00075 0.00000 -0.00269 -0.00269 -0.65762 D36 1.46942 -0.00061 0.00000 -0.00220 -0.00220 1.46722 D37 -2.79476 -0.00065 0.00000 -0.00232 -0.00233 -2.79709 D38 0.73155 0.00048 0.00000 0.00174 0.00174 0.73330 D39 -1.37608 0.00020 0.00000 0.00071 0.00071 -1.37536 D40 2.87507 0.00021 0.00000 0.00077 0.00077 2.87584 D41 -2.41094 0.00019 0.00000 0.00070 0.00070 -2.41025 D42 1.76461 -0.00009 0.00000 -0.00033 -0.00033 1.76428 D43 -0.26743 -0.00008 0.00000 -0.00027 -0.00027 -0.26771 Item Value Threshold Converged? Maximum Force 0.013902 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.033757 0.001800 NO RMS Displacement 0.008184 0.001200 NO Predicted change in Energy=-5.056710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681431 -1.280622 -0.079403 2 1 0 1.066299 -1.495888 -1.095230 3 1 0 1.003974 -2.128269 0.553555 4 6 0 -0.854575 -1.230136 -0.128530 5 1 0 -1.271599 -1.967036 0.583122 6 1 0 -1.185748 -1.559924 -1.132709 7 6 0 -0.612632 1.288041 -0.285245 8 1 0 -1.125147 2.150585 -0.695337 9 6 0 0.701681 1.224763 -0.164538 10 1 0 1.363621 2.022189 -0.479624 11 6 0 1.341431 0.009093 0.434224 12 1 0 1.244037 0.062251 1.539472 13 6 0 -1.476065 0.148109 0.162778 14 1 0 -1.657176 0.251601 1.253691 15 1 0 -2.472421 0.204300 -0.316688 16 1 0 2.426633 -0.016718 0.223722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107415 0.000000 3 H 1.105973 1.766997 0.000000 4 C 1.537621 2.166769 2.173957 0.000000 5 H 2.173575 2.916266 2.281470 1.106064 0.000000 6 H 2.161902 2.253268 2.821593 1.107615 1.765555 7 C 2.883574 3.350395 3.871456 2.534622 3.432757 8 H 3.926356 4.273068 4.939785 3.438568 4.314013 9 C 2.506912 2.898461 3.442363 2.906847 3.826279 10 H 3.396192 3.583886 4.292214 3.952377 4.897727 11 C 1.537133 2.163307 2.167125 2.583568 3.279509 12 H 2.177289 3.066112 2.414133 2.976015 3.370613 13 C 2.598983 3.278555 3.388982 1.539698 2.166180 14 H 3.097407 3.998558 3.638090 2.179506 2.349614 15 H 3.494006 4.002412 4.275924 2.170353 2.639381 16 H 2.176022 2.403766 2.567372 3.516077 4.196407 6 7 8 9 10 6 H 0.000000 7 C 3.026146 0.000000 8 H 3.736688 1.083895 0.000000 9 C 3.500603 1.321360 2.115701 0.000000 10 H 4.444922 2.117153 2.501396 1.083205 0.000000 11 C 3.362101 2.443708 3.456284 1.498550 2.210920 12 H 3.959274 2.877390 3.868919 2.132894 2.816453 13 C 2.163319 1.498561 2.206674 2.451305 3.462466 14 H 3.032948 2.129227 2.772707 2.919354 3.906991 15 H 2.331074 2.152741 2.397195 3.337576 4.248116 16 H 4.155802 3.346428 4.261104 2.160436 2.404544 11 12 13 14 15 11 C 0.000000 12 H 1.110803 0.000000 13 C 2.833953 3.049854 0.000000 14 H 3.118009 2.921397 1.110677 0.000000 15 H 3.891971 4.156629 1.107145 1.770014 0.000000 16 H 1.105731 1.770866 3.906653 4.220229 4.933723 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 0.658829 -1.268753 -0.205191 2 1 0 0.955235 -1.440344 -1.258314 3 1 0 0.990740 -2.163703 0.353446 4 6 0 -0.872697 -1.154081 -0.130657 5 1 0 -1.266561 -1.913491 0.570446 6 1 0 -1.293736 -1.411922 -1.122148 7 6 0 -0.531905 1.357237 -0.168770 8 1 0 -1.035401 2.261805 -0.489824 9 6 0 0.783679 1.234552 -0.155328 10 1 0 1.454413 2.021679 -0.477633 11 6 0 1.412626 -0.038239 0.324340 12 1 0 1.402195 -0.045018 1.435073 13 6 0 -1.408412 0.228852 0.283077 14 1 0 -1.501092 0.276459 1.388856 15 1 0 -2.434931 0.352419 -0.112851 16 1 0 2.476414 -0.095289 0.028128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6365305 4.6047751 2.5787728 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 146.5825954211 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.000373 0.000004 0.020552 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.137112103170E-02 A.U. after 10 cycles NFock= 9 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 0.000912937 -0.000778089 0.000203003 2 1 0.000115907 0.000183391 -0.000226204 3 1 0.000172391 -0.000229496 -0.000130299 4 6 -0.001012052 -0.000597646 -0.000284223 5 1 -0.000181556 0.000020738 0.000146067 6 1 -0.000073854 -0.000150982 -0.000138947 7 6 -0.020366185 0.001465044 -0.002508829 8 1 -0.001538795 0.000879827 -0.000912831 9 6 0.020534294 -0.000249493 0.001796572 10 1 0.001711828 0.000995884 0.000027733 11 6 0.001904438 -0.000954488 0.001042355 12 1 0.000145060 0.000026098 0.000172504 13 6 -0.002394729 -0.000571355 0.000318371 14 1 0.000216514 -0.000100522 0.000230809 15 1 -0.000354421 0.000117658 0.000301560 16 1 0.000208222 -0.000056570 -0.000037640 ------------------------------------------------------------------- Cartesian Forces: Max 0.020534294 RMS 0.004261105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022389760 RMS 0.002517241 Search for a local minimum. Step number 74 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 10 11 12 13 14 15 74 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813916 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09271 0.00021 0.00000 0.00047 0.00047 2.09318 R2 2.08999 0.00015 0.00000 0.00034 0.00034 2.09032 R3 2.90568 0.00348 0.00000 0.00777 0.00777 2.91345 R4 2.90476 0.00170 0.00000 0.00380 0.00379 2.90855 R5 2.09016 0.00015 0.00000 0.00033 0.00033 2.09049 R6 2.09309 0.00019 0.00000 0.00043 0.00043 2.09352 R7 2.90961 0.00167 0.00000 0.00373 0.00373 2.91334 R8 2.04826 0.00177 0.00000 0.00396 0.00396 2.05222 R9 2.49701 0.02239 0.00000 0.05000 0.05000 2.54701 R10 2.83187 0.00158 0.00000 0.00353 0.00353 2.83540 R11 2.04696 0.00177 0.00000 0.00396 0.00396 2.05092 R12 2.83185 0.00159 0.00000 0.00355 0.00355 2.83540 R13 2.09911 0.00016 0.00000 0.00036 0.00036 2.09947 R14 2.08953 0.00021 0.00000 0.00048 0.00048 2.09000 R15 2.09888 0.00018 0.00000 0.00041 0.00041 2.09928 R16 2.09220 0.00019 0.00000 0.00043 0.00043 2.09263 A1 1.84901 0.00027 0.00000 0.00061 0.00061 1.84962 A2 1.90101 -0.00025 0.00000 -0.00056 -0.00056 1.90045 A3 1.89693 -0.00061 0.00000 -0.00137 -0.00137 1.89556 A4 1.91217 -0.00084 0.00000 -0.00189 -0.00188 1.91029 A5 1.90351 -0.00068 0.00000 -0.00152 -0.00151 1.90199 A6 1.99550 0.00200 0.00000 0.00447 0.00446 1.99996 A7 1.91156 -0.00101 0.00000 -0.00225 -0.00224 1.90931 A8 1.89428 -0.00023 0.00000 -0.00052 -0.00051 1.89377 A9 2.01149 0.00222 0.00000 0.00496 0.00496 2.01645 A10 1.84650 0.00031 0.00000 0.00070 0.00069 1.84719 A11 1.89912 -0.00065 0.00000 -0.00145 -0.00144 1.89767 A12 1.89375 -0.00078 0.00000 -0.00175 -0.00175 1.89199 A13 2.14480 0.00167 0.00000 0.00373 0.00373 2.14853 A14 2.03310 -0.00002 0.00000 -0.00004 -0.00005 2.03306 A15 2.10524 -0.00165 0.00000 -0.00368 -0.00368 2.10156 A16 2.14839 0.00165 0.00000 0.00368 0.00368 2.15207 A17 2.09438 -0.00161 0.00000 -0.00359 -0.00359 2.09079 A18 2.04042 -0.00004 0.00000 -0.00009 -0.00009 2.04032 A19 1.94318 -0.00043 0.00000 -0.00096 -0.00096 1.94223 A20 1.91238 -0.00033 0.00000 -0.00074 -0.00074 1.91164 A21 1.91580 0.00058 0.00000 0.00129 0.00129 1.91709 A22 1.89791 0.00052 0.00000 0.00116 0.00115 1.89906 A23 1.94106 -0.00022 0.00000 -0.00048 -0.00048 1.94057 A24 1.85104 -0.00011 0.00000 -0.00024 -0.00024 1.85080 A25 1.97337 -0.00055 0.00000 -0.00123 -0.00123 1.97214 A26 1.91246 -0.00034 0.00000 -0.00076 -0.00076 1.91171 A27 1.90366 0.00066 0.00000 0.00147 0.00147 1.90512 A28 1.89307 0.00056 0.00000 0.00125 0.00125 1.89432 A29 1.92884 -0.00018 0.00000 -0.00040 -0.00040 1.92843 A30 1.84822 -0.00013 0.00000 -0.00028 -0.00028 1.84794 D1 2.14377 -0.00015 0.00000 -0.00033 -0.00033 2.14344 D2 0.13566 0.00015 0.00000 0.00033 0.00033 0.13599 D3 -1.99162 -0.00018 0.00000 -0.00041 -0.00041 -1.99203 D4 0.12862 0.00013 0.00000 0.00029 0.00029 0.12890 D5 -1.87950 0.00042 0.00000 0.00095 0.00095 -1.87855 D6 2.27640 0.00009 0.00000 0.00021 0.00021 2.27661 D7 -2.01389 0.00024 0.00000 0.00053 0.00053 -2.01335 D8 2.26118 0.00053 0.00000 0.00119 0.00119 2.26237 D9 0.13390 0.00020 0.00000 0.00045 0.00045 0.13435 D10 1.36880 -0.00007 0.00000 -0.00015 -0.00015 1.36865 D11 -2.81424 0.00009 0.00000 0.00020 0.00019 -2.81404 D12 -0.78818 0.00010 0.00000 0.00022 0.00021 -0.78796 D13 -2.90616 -0.00044 0.00000 -0.00097 -0.00097 -2.90713 D14 -0.80601 -0.00028 0.00000 -0.00063 -0.00063 -0.80664 D15 1.22005 -0.00027 0.00000 -0.00061 -0.00061 1.21944 D16 -0.75896 -0.00064 0.00000 -0.00144 -0.00144 -0.76040 D17 1.34119 -0.00049 0.00000 -0.00109 -0.00109 1.34009 D18 -2.91594 -0.00048 0.00000 -0.00107 -0.00107 -2.91701 D19 0.55290 0.00073 0.00000 0.00163 0.00163 0.55453 D20 -1.56099 0.00063 0.00000 0.00140 0.00140 -1.55959 D21 2.70634 0.00060 0.00000 0.00134 0.00134 2.70767 D22 2.70729 0.00049 0.00000 0.00109 0.00109 2.70838 D23 0.59339 0.00039 0.00000 0.00086 0.00086 0.59425 D24 -1.42246 0.00036 0.00000 0.00080 0.00080 -1.42167 D25 -1.57467 0.00010 0.00000 0.00023 0.00023 -1.57444 D26 2.59462 0.00000 0.00000 0.00000 0.00000 2.59462 D27 0.57877 -0.00003 0.00000 -0.00007 -0.00007 0.57870 D28 -0.01672 0.00010 0.00000 0.00021 0.00021 -0.01651 D29 3.12279 0.00064 0.00000 0.00142 0.00142 3.12422 D30 3.13582 -0.00037 0.00000 -0.00082 -0.00082 3.13499 D31 -0.00785 0.00017 0.00000 0.00038 0.00038 -0.00747 D32 2.49424 0.00026 0.00000 0.00059 0.00059 2.49483 D33 -1.66411 -0.00013 0.00000 -0.00030 -0.00030 -1.66440 D34 0.35477 -0.00006 0.00000 -0.00014 -0.00014 0.35463 D35 -0.65762 0.00071 0.00000 0.00159 0.00159 -0.65603 D36 1.46722 0.00031 0.00000 0.00070 0.00070 1.46792 D37 -2.79709 0.00039 0.00000 0.00086 0.00086 -2.79623 D38 0.73330 -0.00101 0.00000 -0.00226 -0.00226 0.73103 D39 -1.37536 -0.00067 0.00000 -0.00150 -0.00150 -1.37686 D40 2.87584 -0.00073 0.00000 -0.00163 -0.00162 2.87421 D41 -2.41025 -0.00050 0.00000 -0.00113 -0.00113 -2.41137 D42 1.76428 -0.00016 0.00000 -0.00036 -0.00036 1.76391 D43 -0.26771 -0.00022 0.00000 -0.00049 -0.00049 -0.26819 Item Value Threshold Converged? Maximum Force 0.022390 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.033798 0.001800 NO RMS Displacement 0.008137 0.001200 NO Predicted change in Energy=-2.147867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683533 -1.280149 -0.079007 2 1 0 1.068058 -1.495686 -1.095179 3 1 0 1.003839 -2.128802 0.554053 4 6 0 -0.856559 -1.229216 -0.128576 5 1 0 -1.271641 -1.966973 0.583596 6 1 0 -1.187141 -1.559527 -1.133029 7 6 0 -0.625559 1.292034 -0.287536 8 1 0 -1.142508 2.154017 -0.698783 9 6 0 0.715054 1.227508 -0.164193 10 1 0 1.381506 2.024041 -0.479231 11 6 0 1.350701 0.007882 0.435595 12 1 0 1.253609 0.060288 1.541095 13 6 0 -1.485619 0.147867 0.162418 14 1 0 -1.667029 0.250228 1.253607 15 1 0 -2.482579 0.200494 -0.316726 16 1 0 2.436077 -0.021667 0.225157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107665 0.000000 3 H 1.106152 1.767746 0.000000 4 C 1.541731 2.170134 2.176308 0.000000 5 H 2.175655 2.917978 2.281419 1.106240 0.000000 6 H 2.165280 2.256421 2.823245 1.107843 1.766339 7 C 2.893672 3.360359 3.881409 2.536796 3.434737 8 H 3.938534 4.285331 4.951661 3.442843 4.317838 9 C 2.509302 2.899506 3.444430 2.916630 3.835473 10 H 3.400738 3.586937 4.296093 3.964288 4.908868 11 C 1.539140 2.164226 2.167894 2.592431 3.286128 12 H 2.178644 3.066827 2.414281 2.983862 3.376904 13 C 2.608205 3.286956 3.396174 1.541671 2.166962 14 H 3.105327 4.005711 3.644544 2.180836 2.349729 15 H 3.503295 4.011239 4.282404 2.173341 2.640997 16 H 2.178923 2.405721 2.568949 3.524877 4.202365 6 7 8 9 10 6 H 0.000000 7 C 3.026820 0.000000 8 H 3.739114 1.085990 0.000000 9 C 3.510635 1.347821 2.143535 0.000000 10 H 4.457282 2.144969 2.536877 1.085298 0.000000 11 C 3.370163 2.465273 3.479771 1.500428 2.214216 12 H 3.966359 2.896958 3.891290 2.135522 2.820355 13 C 2.163900 1.500427 2.209985 2.472906 3.485993 14 H 3.033404 2.131934 2.776934 2.939312 3.929721 15 H 2.332849 2.154259 2.399585 3.361975 4.275849 16 H 4.163820 3.370798 4.288769 2.161933 2.406907 11 12 13 14 15 11 C 0.000000 12 H 1.110992 0.000000 13 C 2.852881 3.067865 0.000000 14 H 3.136012 2.940894 1.110892 0.000000 15 H 3.911154 4.174956 1.107374 1.770181 0.000000 16 H 1.105983 1.771056 3.925860 4.238764 4.953399 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 0.709802 -1.242251 -0.206021 2 1 0 1.012162 -1.401555 -1.259645 3 1 0 1.074148 -2.125066 0.352067 4 6 0 -0.829123 -1.186882 -0.131343 5 1 0 -1.191061 -1.962513 0.569488 6 1 0 -1.239365 -1.460613 -1.123355 7 6 0 -0.597440 1.339038 -0.168616 8 1 0 -1.140330 2.223088 -0.489707 9 6 0 0.748343 1.266234 -0.154912 10 1 0 1.392377 2.078244 -0.476987 11 6 0 1.422397 0.014500 0.324769 12 1 0 1.412696 0.005642 1.435684 13 6 0 -1.425802 0.172669 0.283804 14 1 0 -1.520409 0.214580 1.389867 15 1 0 -2.457000 0.252926 -0.111755 16 1 0 2.487720 -0.004580 0.028254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5999946 4.5731218 2.5580787 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 146.2567443821 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.000386 -0.000047 -0.019469 Ang= -2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.158857284728E-02 A.U. after 10 cycles NFock= 9 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 -0.000627619 0.000337250 0.000388589 2 1 -0.000161666 0.000271938 0.000015695 3 1 0.000004206 -0.000057875 -0.000258459 4 6 0.000541054 0.000315719 -0.000026400 5 1 -0.000029907 0.000163236 0.000009767 6 1 0.000211850 -0.000070240 0.000090835 7 6 0.012662539 -0.001126427 0.001007689 8 1 0.000997437 -0.000781200 0.000027808 9 6 -0.012678349 0.000334666 -0.000790596 10 1 -0.001096662 -0.000394708 0.000471818 11 6 -0.001321124 0.000475126 -0.000469209 12 1 0.000020836 0.000127832 -0.000117429 13 6 0.001212785 0.000511939 -0.000501227 14 1 0.000412773 -0.000014998 -0.000030766 15 1 0.000005447 0.000019748 0.000305304 16 1 -0.000153598 -0.000112006 -0.000123418 ------------------------------------------------------------------- Cartesian Forces: Max 0.012678349 RMS 0.002634385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013898564 RMS 0.001564041 Search for a local minimum. Step number 75 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 10 11 12 13 14 15 75 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818067 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09318 -0.00012 0.00000 -0.00044 -0.00044 2.09274 R2 2.09032 -0.00010 0.00000 -0.00037 -0.00037 2.08996 R3 2.91345 -0.00216 0.00000 -0.00777 -0.00777 2.90568 R4 2.90855 -0.00105 0.00000 -0.00376 -0.00377 2.90479 R5 2.09049 -0.00009 0.00000 -0.00033 -0.00033 2.09016 R6 2.09352 -0.00012 0.00000 -0.00045 -0.00045 2.09307 R7 2.91334 -0.00104 0.00000 -0.00375 -0.00375 2.90959 R8 2.05222 -0.00111 0.00000 -0.00398 -0.00398 2.04825 R9 2.54701 -0.01390 0.00000 -0.05000 -0.05000 2.49701 R10 2.83540 -0.00098 0.00000 -0.00352 -0.00352 2.83187 R11 2.05092 -0.00110 0.00000 -0.00396 -0.00396 2.04696 R12 2.83540 -0.00098 0.00000 -0.00352 -0.00352 2.83188 R13 2.09947 -0.00011 0.00000 -0.00041 -0.00041 2.09907 R14 2.09000 -0.00012 0.00000 -0.00045 -0.00045 2.08956 R15 2.09928 -0.00010 0.00000 -0.00036 -0.00036 2.09893 R16 2.09263 -0.00014 0.00000 -0.00049 -0.00049 2.09214 A1 1.84962 -0.00017 0.00000 -0.00060 -0.00060 1.84902 A2 1.90045 0.00014 0.00000 0.00050 0.00050 1.90094 A3 1.89556 0.00034 0.00000 0.00121 0.00121 1.89677 A4 1.91029 0.00054 0.00000 0.00194 0.00194 1.91223 A5 1.90199 0.00046 0.00000 0.00164 0.00164 1.90364 A6 1.99996 -0.00123 0.00000 -0.00443 -0.00444 1.99552 A7 1.90931 0.00064 0.00000 0.00230 0.00231 1.91162 A8 1.89377 0.00015 0.00000 0.00052 0.00052 1.89429 A9 2.01645 -0.00142 0.00000 -0.00512 -0.00512 2.01132 A10 1.84719 -0.00018 0.00000 -0.00066 -0.00067 1.84652 A11 1.89767 0.00039 0.00000 0.00139 0.00139 1.89907 A12 1.89199 0.00052 0.00000 0.00189 0.00189 1.89388 A13 2.14853 -0.00102 0.00000 -0.00368 -0.00368 2.14485 A14 2.03306 0.00004 0.00000 0.00013 0.00013 2.03318 A15 2.10156 0.00098 0.00000 0.00354 0.00354 2.10510 A16 2.15207 -0.00102 0.00000 -0.00367 -0.00368 2.14839 A17 2.09079 0.00100 0.00000 0.00360 0.00360 2.09439 A18 2.04032 0.00002 0.00000 0.00008 0.00007 2.04040 A19 1.94223 0.00025 0.00000 0.00088 0.00088 1.94311 A20 1.91164 0.00025 0.00000 0.00091 0.00091 1.91255 A21 1.91709 -0.00040 0.00000 -0.00144 -0.00144 1.91566 A22 1.89906 -0.00028 0.00000 -0.00101 -0.00101 1.89805 A23 1.94057 0.00010 0.00000 0.00037 0.00037 1.94094 A24 1.85080 0.00008 0.00000 0.00028 0.00028 1.85107 A25 1.97214 0.00032 0.00000 0.00115 0.00115 1.97329 A26 1.91171 0.00017 0.00000 0.00061 0.00061 1.91232 A27 1.90512 -0.00036 0.00000 -0.00129 -0.00129 1.90383 A28 1.89432 -0.00041 0.00000 -0.00146 -0.00146 1.89286 A29 1.92843 0.00018 0.00000 0.00064 0.00064 1.92908 A30 1.84794 0.00008 0.00000 0.00030 0.00030 1.84825 D1 2.14344 0.00031 0.00000 0.00110 0.00110 2.14454 D2 0.13599 0.00010 0.00000 0.00037 0.00037 0.13636 D3 -1.99203 0.00029 0.00000 0.00105 0.00104 -1.99099 D4 0.12890 0.00013 0.00000 0.00048 0.00048 0.12938 D5 -1.87855 -0.00007 0.00000 -0.00025 -0.00025 -1.87880 D6 2.27661 0.00012 0.00000 0.00042 0.00042 2.27703 D7 -2.01335 0.00000 0.00000 0.00000 0.00000 -2.01336 D8 2.26237 -0.00020 0.00000 -0.00073 -0.00073 2.26164 D9 0.13435 -0.00002 0.00000 -0.00006 -0.00006 0.13429 D10 1.36865 -0.00010 0.00000 -0.00037 -0.00037 1.36828 D11 -2.81404 -0.00013 0.00000 -0.00047 -0.00047 -2.81452 D12 -0.78796 -0.00012 0.00000 -0.00044 -0.00044 -0.78840 D13 -2.90713 0.00012 0.00000 0.00044 0.00044 -2.90669 D14 -0.80664 0.00010 0.00000 0.00034 0.00034 -0.80629 D15 1.21944 0.00010 0.00000 0.00038 0.00038 1.21982 D16 -0.76040 0.00031 0.00000 0.00111 0.00110 -0.75929 D17 1.34009 0.00028 0.00000 0.00100 0.00100 1.34110 D18 -2.91701 0.00029 0.00000 0.00104 0.00104 -2.91598 D19 0.55453 -0.00039 0.00000 -0.00140 -0.00140 0.55313 D20 -1.55959 -0.00021 0.00000 -0.00074 -0.00074 -1.56034 D21 2.70767 -0.00020 0.00000 -0.00072 -0.00072 2.70695 D22 2.70838 -0.00026 0.00000 -0.00094 -0.00094 2.70744 D23 0.59425 -0.00008 0.00000 -0.00028 -0.00028 0.59397 D24 -1.42167 -0.00007 0.00000 -0.00026 -0.00026 -1.42193 D25 -1.57444 0.00000 0.00000 -0.00001 -0.00001 -1.57444 D26 2.59462 0.00018 0.00000 0.00065 0.00065 2.59527 D27 0.57870 0.00019 0.00000 0.00067 0.00067 0.57938 D28 -0.01651 0.00010 0.00000 0.00035 0.00035 -0.01616 D29 3.12422 -0.00021 0.00000 -0.00076 -0.00076 3.12346 D30 3.13499 0.00052 0.00000 0.00188 0.00188 3.13687 D31 -0.00747 0.00021 0.00000 0.00077 0.00077 -0.00670 D32 2.49483 -0.00034 0.00000 -0.00121 -0.00121 2.49363 D33 -1.66440 -0.00020 0.00000 -0.00071 -0.00071 -1.66511 D34 0.35463 -0.00023 0.00000 -0.00083 -0.00083 0.35380 D35 -0.65603 -0.00074 0.00000 -0.00266 -0.00266 -0.65870 D36 1.46792 -0.00060 0.00000 -0.00216 -0.00217 1.46575 D37 -2.79623 -0.00064 0.00000 -0.00229 -0.00229 -2.79852 D38 0.73103 0.00049 0.00000 0.00176 0.00176 0.73280 D39 -1.37686 0.00021 0.00000 0.00074 0.00074 -1.37612 D40 2.87421 0.00022 0.00000 0.00080 0.00080 2.87502 D41 -2.41137 0.00020 0.00000 0.00072 0.00072 -2.41066 D42 1.76391 -0.00008 0.00000 -0.00030 -0.00030 1.76361 D43 -0.26819 -0.00007 0.00000 -0.00024 -0.00024 -0.26844 Item Value Threshold Converged? Maximum Force 0.013899 0.000450 NO RMS Force 0.001564 0.000300 NO Maximum Displacement 0.033758 0.001800 NO RMS Displacement 0.008183 0.001200 NO Predicted change in Energy=-5.163412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681348 -1.280550 -0.079480 2 1 0 1.066133 -1.495248 -1.095476 3 1 0 1.004060 -2.128466 0.553004 4 6 0 -0.854664 -1.230197 -0.128521 5 1 0 -1.271650 -1.966938 0.583320 6 1 0 -1.185880 -1.560184 -1.132611 7 6 0 -0.612598 1.287859 -0.285829 8 1 0 -1.125032 2.150156 -0.696517 9 6 0 0.701654 1.224806 -0.164309 10 1 0 1.363642 2.022423 -0.478806 11 6 0 1.341295 0.009075 0.434485 12 1 0 1.243971 0.062118 1.539718 13 6 0 -1.476016 0.148116 0.162707 14 1 0 -1.656332 0.251847 1.253756 15 1 0 -2.472678 0.204282 -0.316055 16 1 0 2.426491 -0.016763 0.223876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107430 0.000000 3 H 1.105957 1.767005 0.000000 4 C 1.537619 2.166729 2.173987 0.000000 5 H 2.173622 2.916518 2.281637 1.106066 0.000000 6 H 2.161901 2.253255 2.821361 1.107606 1.765565 7 C 2.883332 3.349530 3.871499 2.534551 3.432706 8 H 3.926002 4.271925 4.939731 3.438387 4.313924 9 C 2.506874 2.898035 3.442444 2.906965 3.826239 10 H 3.396265 3.583685 4.292296 3.952609 4.897742 11 C 1.537148 2.163210 2.167223 2.583603 3.279369 12 H 2.177408 3.066148 2.414502 2.976133 3.370477 13 C 2.598838 3.278138 3.389091 1.539688 2.166133 14 H 3.096854 3.997880 3.637943 2.179407 2.349568 15 H 3.494077 4.002385 4.276060 2.170454 2.639231 16 H 2.175939 2.403577 2.567280 3.516047 4.196264 6 7 8 9 10 6 H 0.000000 7 C 3.026060 0.000000 8 H 3.736376 1.083886 0.000000 9 C 3.500937 1.321363 2.115727 0.000000 10 H 4.445514 2.117156 2.501443 1.083204 0.000000 11 C 3.362287 2.443735 3.456323 1.498565 2.210921 12 H 3.959467 2.877832 3.869474 2.132994 2.816302 13 C 2.163404 1.498562 2.206721 2.451213 3.462401 14 H 3.033072 2.129090 2.772981 2.918502 3.906015 15 H 2.331513 2.152894 2.397358 3.337796 4.248468 16 H 4.155891 3.346327 4.260984 2.160381 2.404514 11 12 13 14 15 11 C 0.000000 12 H 1.110778 0.000000 13 C 2.833802 3.049899 0.000000 14 H 3.117035 2.920535 1.110704 0.000000 15 H 3.892019 4.156632 1.107115 1.770026 0.000000 16 H 1.105746 1.770881 3.906467 4.219271 4.933787 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 0.654415 -1.270887 -0.205407 2 1 0 0.950013 -1.442841 -1.258714 3 1 0 0.983474 -2.167245 0.352629 4 6 0 -0.876706 -1.151136 -0.130564 5 1 0 -1.272995 -1.909096 0.570745 6 1 0 -1.298812 -1.407682 -1.121927 7 6 0 -0.527289 1.358917 -0.169180 8 1 0 -1.027723 2.265000 -0.490719 9 6 0 0.787883 1.231926 -0.155110 10 1 0 1.461351 2.016936 -0.476873 11 6 0 1.412448 -0.043089 0.324424 12 1 0 1.402219 -0.050017 1.435133 13 6 0 -1.407508 0.233655 0.283246 14 1 0 -1.499051 0.281707 1.389128 15 1 0 -2.433911 0.360693 -0.111802 16 1 0 2.475977 -0.103767 0.027947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6367760 4.6046917 2.5789422 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 146.5836789406 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.000374 0.000006 0.021174 Ang= 2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.137453860904E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000915389 -0.000774426 0.000185931 2 1 0.000115810 0.000174889 -0.000224194 3 1 0.000172241 -0.000224799 -0.000123479 4 6 -0.001011675 -0.000598020 -0.000275007 5 1 -0.000177697 0.000016102 0.000143316 6 1 -0.000078617 -0.000146745 -0.000139005 7 6 -0.020368910 0.001474633 -0.002490740 8 1 -0.001538997 0.000880925 -0.000910209 9 6 0.020535537 -0.000249710 0.001799695 10 1 0.001712991 0.000989075 0.000012679 11 6 0.001911050 -0.000951653 0.001034056 12 1 0.000136573 0.000022690 0.000172446 13 6 -0.002387199 -0.000576651 0.000323380 14 1 0.000202739 -0.000100339 0.000228001 15 1 -0.000349308 0.000116975 0.000290206 16 1 0.000210074 -0.000052946 -0.000027077 ------------------------------------------------------------------- Cartesian Forces: Max 0.020535537 RMS 0.004261178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022392346 RMS 0.002517462 Search for a local minimum. Step number 76 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 10 11 12 13 14 15 76 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813951 RMS(Int)= 0.00000724 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09274 0.00021 0.00000 0.00047 0.00047 2.09321 R2 2.08996 0.00015 0.00000 0.00034 0.00034 2.09030 R3 2.90568 0.00348 0.00000 0.00777 0.00777 2.91345 R4 2.90479 0.00170 0.00000 0.00380 0.00380 2.90859 R5 2.09016 0.00015 0.00000 0.00033 0.00033 2.09049 R6 2.09307 0.00019 0.00000 0.00043 0.00043 2.09350 R7 2.90959 0.00167 0.00000 0.00373 0.00373 2.91332 R8 2.04825 0.00177 0.00000 0.00396 0.00396 2.05221 R9 2.49701 0.02239 0.00000 0.05000 0.05000 2.54702 R10 2.83187 0.00158 0.00000 0.00353 0.00353 2.83540 R11 2.04696 0.00177 0.00000 0.00396 0.00396 2.05091 R12 2.83188 0.00159 0.00000 0.00355 0.00355 2.83543 R13 2.09907 0.00016 0.00000 0.00036 0.00036 2.09942 R14 2.08956 0.00021 0.00000 0.00047 0.00047 2.09003 R15 2.09893 0.00018 0.00000 0.00041 0.00041 2.09933 R16 2.09214 0.00019 0.00000 0.00044 0.00044 2.09258 A1 1.84902 0.00027 0.00000 0.00061 0.00061 1.84963 A2 1.90094 -0.00025 0.00000 -0.00056 -0.00056 1.90038 A3 1.89677 -0.00061 0.00000 -0.00136 -0.00136 1.89541 A4 1.91223 -0.00084 0.00000 -0.00189 -0.00188 1.91034 A5 1.90364 -0.00068 0.00000 -0.00152 -0.00152 1.90212 A6 1.99552 0.00200 0.00000 0.00447 0.00446 1.99999 A7 1.91162 -0.00101 0.00000 -0.00225 -0.00225 1.90938 A8 1.89429 -0.00023 0.00000 -0.00051 -0.00051 1.89378 A9 2.01132 0.00222 0.00000 0.00496 0.00496 2.01628 A10 1.84652 0.00031 0.00000 0.00069 0.00069 1.84721 A11 1.89907 -0.00065 0.00000 -0.00144 -0.00144 1.89763 A12 1.89388 -0.00079 0.00000 -0.00176 -0.00176 1.89212 A13 2.14485 0.00167 0.00000 0.00373 0.00373 2.14858 A14 2.03318 -0.00002 0.00000 -0.00005 -0.00005 2.03313 A15 2.10510 -0.00165 0.00000 -0.00368 -0.00367 2.10143 A16 2.14839 0.00165 0.00000 0.00368 0.00368 2.15208 A17 2.09439 -0.00161 0.00000 -0.00360 -0.00359 2.09080 A18 2.04040 -0.00004 0.00000 -0.00009 -0.00009 2.04031 A19 1.94311 -0.00043 0.00000 -0.00095 -0.00095 1.94215 A20 1.91255 -0.00033 0.00000 -0.00074 -0.00074 1.91181 A21 1.91566 0.00058 0.00000 0.00130 0.00129 1.91695 A22 1.89805 0.00052 0.00000 0.00115 0.00115 1.89920 A23 1.94094 -0.00021 0.00000 -0.00048 -0.00048 1.94046 A24 1.85107 -0.00011 0.00000 -0.00024 -0.00024 1.85083 A25 1.97329 -0.00055 0.00000 -0.00123 -0.00123 1.97206 A26 1.91232 -0.00034 0.00000 -0.00076 -0.00076 1.91156 A27 1.90383 0.00066 0.00000 0.00147 0.00147 1.90530 A28 1.89286 0.00056 0.00000 0.00126 0.00125 1.89411 A29 1.92908 -0.00018 0.00000 -0.00041 -0.00041 1.92867 A30 1.84825 -0.00013 0.00000 -0.00028 -0.00028 1.84796 D1 2.14454 -0.00015 0.00000 -0.00034 -0.00034 2.14420 D2 0.13636 0.00014 0.00000 0.00032 0.00032 0.13668 D3 -1.99099 -0.00019 0.00000 -0.00042 -0.00042 -1.99141 D4 0.12938 0.00012 0.00000 0.00028 0.00028 0.12966 D5 -1.87880 0.00042 0.00000 0.00094 0.00094 -1.87787 D6 2.27703 0.00009 0.00000 0.00020 0.00020 2.27723 D7 -2.01336 0.00023 0.00000 0.00052 0.00053 -2.01283 D8 2.26164 0.00053 0.00000 0.00119 0.00119 2.26283 D9 0.13429 0.00020 0.00000 0.00045 0.00045 0.13474 D10 1.36828 -0.00006 0.00000 -0.00014 -0.00014 1.36814 D11 -2.81452 0.00009 0.00000 0.00020 0.00019 -2.81432 D12 -0.78840 0.00010 0.00000 0.00021 0.00021 -0.78819 D13 -2.90669 -0.00043 0.00000 -0.00097 -0.00097 -2.90765 D14 -0.80629 -0.00028 0.00000 -0.00063 -0.00063 -0.80692 D15 1.21982 -0.00027 0.00000 -0.00061 -0.00061 1.21921 D16 -0.75929 -0.00064 0.00000 -0.00144 -0.00144 -0.76073 D17 1.34110 -0.00049 0.00000 -0.00110 -0.00110 1.34000 D18 -2.91598 -0.00048 0.00000 -0.00108 -0.00108 -2.91706 D19 0.55313 0.00073 0.00000 0.00163 0.00163 0.55476 D20 -1.56034 0.00062 0.00000 0.00139 0.00139 -1.55895 D21 2.70695 0.00059 0.00000 0.00133 0.00133 2.70827 D22 2.70744 0.00049 0.00000 0.00109 0.00109 2.70853 D23 0.59397 0.00038 0.00000 0.00085 0.00085 0.59482 D24 -1.42193 0.00035 0.00000 0.00079 0.00079 -1.42114 D25 -1.57444 0.00010 0.00000 0.00022 0.00023 -1.57422 D26 2.59527 -0.00001 0.00000 -0.00002 -0.00001 2.59526 D27 0.57938 -0.00003 0.00000 -0.00008 -0.00008 0.57930 D28 -0.01616 0.00010 0.00000 0.00021 0.00021 -0.01594 D29 3.12346 0.00063 0.00000 0.00142 0.00142 3.12487 D30 3.13687 -0.00038 0.00000 -0.00084 -0.00084 3.13603 D31 -0.00670 0.00016 0.00000 0.00036 0.00036 -0.00634 D32 2.49363 0.00026 0.00000 0.00059 0.00059 2.49422 D33 -1.66511 -0.00013 0.00000 -0.00029 -0.00029 -1.66540 D34 0.35380 -0.00006 0.00000 -0.00013 -0.00013 0.35367 D35 -0.65870 0.00072 0.00000 0.00161 0.00161 -0.65709 D36 1.46575 0.00033 0.00000 0.00073 0.00073 1.46648 D37 -2.79852 0.00040 0.00000 0.00089 0.00088 -2.79764 D38 0.73280 -0.00101 0.00000 -0.00225 -0.00225 0.73055 D39 -1.37612 -0.00066 0.00000 -0.00148 -0.00148 -1.37760 D40 2.87502 -0.00072 0.00000 -0.00160 -0.00160 2.87341 D41 -2.41066 -0.00050 0.00000 -0.00111 -0.00112 -2.41177 D42 1.76361 -0.00016 0.00000 -0.00035 -0.00035 1.76326 D43 -0.26844 -0.00021 0.00000 -0.00047 -0.00047 -0.26891 Item Value Threshold Converged? Maximum Force 0.022392 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.033799 0.001800 NO RMS Displacement 0.008138 0.001200 NO Predicted change in Energy=-2.147097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683451 -1.280078 -0.079084 2 1 0 1.067895 -1.495053 -1.095424 3 1 0 1.003925 -2.128996 0.553508 4 6 0 -0.856648 -1.229277 -0.128567 5 1 0 -1.271691 -1.966878 0.583791 6 1 0 -1.187275 -1.559783 -1.132932 7 6 0 -0.625523 1.291852 -0.288117 8 1 0 -1.142393 2.153586 -0.699960 9 6 0 0.715029 1.227554 -0.163962 10 1 0 1.381528 2.024274 -0.478421 11 6 0 1.350567 0.007866 0.435854 12 1 0 1.253540 0.060157 1.541341 13 6 0 -1.485570 0.147873 0.162348 14 1 0 -1.666197 0.250473 1.253672 15 1 0 -2.482833 0.200478 -0.316101 16 1 0 2.435937 -0.021710 0.225315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107681 0.000000 3 H 1.106137 1.767753 0.000000 4 C 1.541730 2.170095 2.176339 0.000000 5 H 2.175701 2.918226 2.281584 1.106242 0.000000 6 H 2.165281 2.256410 2.823019 1.107834 1.766349 7 C 2.893429 3.359501 3.881448 2.536724 3.434688 8 H 3.938178 4.284196 4.951603 3.442659 4.317750 9 C 2.509267 2.899090 3.444511 2.916752 3.835438 10 H 3.400813 3.586742 4.296175 3.964521 4.908886 11 C 1.539157 2.164135 2.167990 2.592468 3.285991 12 H 2.178763 3.066866 2.414645 2.983978 3.376768 13 C 2.608061 3.286545 3.396281 1.541660 2.166917 14 H 3.104782 4.005043 3.644400 2.180737 2.349685 15 H 3.503366 4.011213 4.282540 2.173441 2.640852 16 H 2.178844 2.405542 2.568857 3.524850 4.202225 6 7 8 9 10 6 H 0.000000 7 C 3.026731 0.000000 8 H 3.738795 1.085981 0.000000 9 C 3.510970 1.347824 2.143559 0.000000 10 H 4.457869 2.144974 2.536923 1.085297 0.000000 11 C 3.370349 2.465297 3.479805 1.500443 2.214218 12 H 3.966550 2.897390 3.891834 2.135619 2.820209 13 C 2.163982 1.500430 2.210030 2.472818 3.485932 14 H 3.033524 2.131803 2.777209 2.938471 3.928759 15 H 2.333281 2.154410 2.399742 3.362195 4.276198 16 H 4.163913 3.370697 4.288648 2.161879 2.406881 11 12 13 14 15 11 C 0.000000 12 H 1.110968 0.000000 13 C 2.852732 3.067905 0.000000 14 H 3.135052 2.940041 1.110919 0.000000 15 H 3.911201 4.174957 1.107346 1.770192 0.000000 16 H 1.105997 1.771070 3.925677 4.237819 4.953463 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 0.707121 -1.243628 -0.206237 2 1 0 1.008903 -1.402933 -1.260043 3 1 0 1.069837 -2.127471 0.351256 4 6 0 -0.831675 -1.185191 -0.131250 5 1 0 -1.195072 -1.959960 0.569782 6 1 0 -1.242672 -1.458210 -1.123136 7 6 0 -0.594654 1.340154 -0.169021 8 1 0 -1.135717 2.225137 -0.490598 9 6 0 0.750981 1.264726 -0.154695 10 1 0 1.396753 2.075564 -0.476238 11 6 0 1.422387 0.011499 0.324851 12 1 0 1.412894 0.002486 1.435742 13 6 0 -1.425325 0.175649 0.283974 14 1 0 -1.518889 0.217924 1.390138 15 1 0 -2.456659 0.258017 -0.110715 16 1 0 2.487611 -0.009807 0.028077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6001576 4.5731127 2.5582437 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 146.2577911468 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.000386 -0.000046 -0.020131 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.159205547996E-02 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000625201 0.000341619 0.000372326 2 1 -0.000161748 0.000263750 0.000017990 3 1 0.000003907 -0.000053145 -0.000251758 4 6 0.000542407 0.000315181 -0.000017592 5 1 -0.000026173 0.000158747 0.000007096 6 1 0.000207412 -0.000066217 0.000090737 7 6 0.012657068 -0.001111585 0.001045522 8 1 0.000996814 -0.000779145 0.000032345 9 6 -0.012675907 0.000328198 -0.000807121 10 1 -0.001095697 -0.000401996 0.000455500 11 6 -0.001314469 0.000476465 -0.000478526 12 1 0.000012545 0.000124361 -0.000117488 13 6 0.001220941 0.000507918 -0.000496017 14 1 0.000399379 -0.000014637 -0.000033797 15 1 0.000010592 0.000019023 0.000293933 16 1 -0.000151871 -0.000108535 -0.000113152 ------------------------------------------------------------------- Cartesian Forces: Max 0.012675907 RMS 0.002633623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013895349 RMS 0.001563530 Search for a local minimum. Step number 77 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 10 11 12 13 14 15 77 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817989 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09321 -0.00012 0.00000 -0.00045 -0.00045 2.09277 R2 2.09030 -0.00010 0.00000 -0.00037 -0.00037 2.08993 R3 2.91345 -0.00216 0.00000 -0.00777 -0.00777 2.90568 R4 2.90859 -0.00105 0.00000 -0.00377 -0.00377 2.90482 R5 2.09049 -0.00009 0.00000 -0.00033 -0.00033 2.09016 R6 2.09350 -0.00012 0.00000 -0.00045 -0.00045 2.09306 R7 2.91332 -0.00104 0.00000 -0.00374 -0.00374 2.90957 R8 2.05221 -0.00110 0.00000 -0.00398 -0.00398 2.04823 R9 2.54702 -0.01390 0.00000 -0.05000 -0.05000 2.49702 R10 2.83540 -0.00098 0.00000 -0.00353 -0.00353 2.83188 R11 2.05091 -0.00110 0.00000 -0.00396 -0.00396 2.04696 R12 2.83543 -0.00098 0.00000 -0.00352 -0.00352 2.83191 R13 2.09942 -0.00011 0.00000 -0.00040 -0.00040 2.09902 R14 2.09003 -0.00012 0.00000 -0.00045 -0.00045 2.08958 R15 2.09933 -0.00010 0.00000 -0.00036 -0.00036 2.09897 R16 2.09258 -0.00014 0.00000 -0.00049 -0.00049 2.09209 A1 1.84963 -0.00017 0.00000 -0.00060 -0.00060 1.84903 A2 1.90038 0.00014 0.00000 0.00050 0.00050 1.90088 A3 1.89541 0.00034 0.00000 0.00121 0.00121 1.89662 A4 1.91034 0.00054 0.00000 0.00194 0.00194 1.91228 A5 1.90212 0.00045 0.00000 0.00164 0.00164 1.90376 A6 1.99999 -0.00123 0.00000 -0.00443 -0.00444 1.99555 A7 1.90938 0.00064 0.00000 0.00230 0.00231 1.91168 A8 1.89378 0.00015 0.00000 0.00052 0.00052 1.89430 A9 2.01628 -0.00142 0.00000 -0.00511 -0.00512 2.01117 A10 1.84721 -0.00019 0.00000 -0.00067 -0.00067 1.84655 A11 1.89763 0.00039 0.00000 0.00139 0.00139 1.89902 A12 1.89212 0.00052 0.00000 0.00188 0.00188 1.89401 A13 2.14858 -0.00102 0.00000 -0.00368 -0.00368 2.14490 A14 2.03313 0.00004 0.00000 0.00013 0.00013 2.03326 A15 2.10143 0.00098 0.00000 0.00354 0.00354 2.10497 A16 2.15208 -0.00102 0.00000 -0.00367 -0.00368 2.14840 A17 2.09080 0.00100 0.00000 0.00360 0.00360 2.09441 A18 2.04031 0.00002 0.00000 0.00008 0.00007 2.04038 A19 1.94215 0.00024 0.00000 0.00088 0.00088 1.94303 A20 1.91181 0.00025 0.00000 0.00090 0.00090 1.91271 A21 1.91695 -0.00040 0.00000 -0.00143 -0.00143 1.91552 A22 1.89920 -0.00028 0.00000 -0.00102 -0.00101 1.89819 A23 1.94046 0.00010 0.00000 0.00038 0.00038 1.94084 A24 1.85083 0.00008 0.00000 0.00027 0.00027 1.85110 A25 1.97206 0.00032 0.00000 0.00115 0.00115 1.97322 A26 1.91156 0.00017 0.00000 0.00061 0.00062 1.91217 A27 1.90530 -0.00036 0.00000 -0.00129 -0.00130 1.90400 A28 1.89411 -0.00040 0.00000 -0.00145 -0.00145 1.89266 A29 1.92867 0.00018 0.00000 0.00064 0.00064 1.92930 A30 1.84796 0.00008 0.00000 0.00030 0.00030 1.84826 D1 2.14420 0.00030 0.00000 0.00108 0.00108 2.14528 D2 0.13668 0.00010 0.00000 0.00036 0.00036 0.13703 D3 -1.99141 0.00029 0.00000 0.00103 0.00103 -1.99038 D4 0.12966 0.00013 0.00000 0.00046 0.00046 0.13011 D5 -1.87787 -0.00007 0.00000 -0.00027 -0.00027 -1.87814 D6 2.27723 0.00011 0.00000 0.00041 0.00040 2.27763 D7 -2.01283 0.00000 0.00000 -0.00001 -0.00001 -2.01284 D8 2.26283 -0.00021 0.00000 -0.00074 -0.00074 2.26209 D9 0.13474 -0.00002 0.00000 -0.00006 -0.00007 0.13468 D10 1.36814 -0.00010 0.00000 -0.00036 -0.00037 1.36777 D11 -2.81432 -0.00013 0.00000 -0.00047 -0.00048 -2.81480 D12 -0.78819 -0.00012 0.00000 -0.00044 -0.00044 -0.78864 D13 -2.90765 0.00013 0.00000 0.00045 0.00045 -2.90720 D14 -0.80692 0.00009 0.00000 0.00034 0.00034 -0.80658 D15 1.21921 0.00010 0.00000 0.00037 0.00037 1.21958 D16 -0.76073 0.00031 0.00000 0.00111 0.00110 -0.75962 D17 1.34000 0.00028 0.00000 0.00100 0.00100 1.34099 D18 -2.91706 0.00029 0.00000 0.00103 0.00103 -2.91603 D19 0.55476 -0.00039 0.00000 -0.00141 -0.00141 0.55334 D20 -1.55895 -0.00021 0.00000 -0.00076 -0.00077 -1.55972 D21 2.70827 -0.00021 0.00000 -0.00074 -0.00074 2.70753 D22 2.70853 -0.00026 0.00000 -0.00094 -0.00094 2.70758 D23 0.59482 -0.00008 0.00000 -0.00030 -0.00030 0.59452 D24 -1.42114 -0.00008 0.00000 -0.00027 -0.00028 -1.42141 D25 -1.57422 0.00000 0.00000 -0.00001 -0.00001 -1.57423 D26 2.59526 0.00018 0.00000 0.00063 0.00064 2.59590 D27 0.57930 0.00018 0.00000 0.00066 0.00066 0.57996 D28 -0.01594 0.00010 0.00000 0.00035 0.00035 -0.01560 D29 3.12487 -0.00021 0.00000 -0.00076 -0.00076 3.12411 D30 3.13603 0.00051 0.00000 0.00185 0.00185 3.13788 D31 -0.00634 0.00021 0.00000 0.00074 0.00074 -0.00560 D32 2.49422 -0.00034 0.00000 -0.00121 -0.00121 2.49301 D33 -1.66540 -0.00019 0.00000 -0.00070 -0.00070 -1.66610 D34 0.35367 -0.00023 0.00000 -0.00082 -0.00082 0.35285 D35 -0.65709 -0.00073 0.00000 -0.00264 -0.00264 -0.65973 D36 1.46648 -0.00059 0.00000 -0.00213 -0.00213 1.46435 D37 -2.79764 -0.00063 0.00000 -0.00225 -0.00226 -2.79989 D38 0.73055 0.00049 0.00000 0.00178 0.00178 0.73232 D39 -1.37760 0.00021 0.00000 0.00077 0.00077 -1.37683 D40 2.87341 0.00023 0.00000 0.00083 0.00083 2.87424 D41 -2.41177 0.00020 0.00000 0.00074 0.00074 -2.41104 D42 1.76326 -0.00008 0.00000 -0.00027 -0.00027 1.76299 D43 -0.26891 -0.00006 0.00000 -0.00021 -0.00021 -0.26912 Item Value Threshold Converged? Maximum Force 0.013895 0.000450 NO RMS Force 0.001564 0.000300 NO Maximum Displacement 0.033759 0.001800 NO RMS Displacement 0.008182 0.001200 NO Predicted change in Energy=-5.252858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681269 -1.280480 -0.079560 2 1 0 1.065972 -1.494627 -1.095718 3 1 0 1.004147 -2.128654 0.552467 4 6 0 -0.854749 -1.230254 -0.128511 5 1 0 -1.271696 -1.966846 0.583510 6 1 0 -1.186011 -1.560429 -1.132514 7 6 0 -0.612565 1.287686 -0.286386 8 1 0 -1.124921 2.149736 -0.697666 9 6 0 0.701629 1.224848 -0.164090 10 1 0 1.363664 2.022644 -0.478030 11 6 0 1.341163 0.009057 0.434736 12 1 0 1.243894 0.061988 1.539957 13 6 0 -1.475966 0.148124 0.162644 14 1 0 -1.655520 0.252082 1.253824 15 1 0 -2.472924 0.204269 -0.315441 16 1 0 2.426356 -0.016806 0.224039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107445 0.000000 3 H 1.105942 1.767011 0.000000 4 C 1.537618 2.166691 2.174016 0.000000 5 H 2.173667 2.916760 2.281799 1.106067 0.000000 6 H 2.161901 2.253245 2.821141 1.107597 1.765575 7 C 2.883099 3.348697 3.871539 2.534483 3.432659 8 H 3.925653 4.270813 4.939675 3.438207 4.313838 9 C 2.506836 2.897623 3.442521 2.907078 3.826202 10 H 3.396331 3.583483 4.292371 3.952830 4.897756 11 C 1.537162 2.163120 2.167314 2.583635 3.279231 12 H 2.177522 3.066185 2.414856 2.976235 3.370334 13 C 2.598698 3.277737 3.389195 1.539678 2.166091 14 H 3.096326 3.997231 3.637806 2.179313 2.349528 15 H 3.494145 4.002358 4.276192 2.170551 2.639091 16 H 2.175862 2.403406 2.567187 3.516020 4.196124 6 7 8 9 10 6 H 0.000000 7 C 3.025976 0.000000 8 H 3.736060 1.083877 0.000000 9 C 3.501256 1.321366 2.115751 0.000000 10 H 4.446077 2.117161 2.501489 1.083202 0.000000 11 C 3.362464 2.443760 3.456358 1.498580 2.210922 12 H 3.959643 2.878247 3.870004 2.133089 2.816165 13 C 2.163484 1.498564 2.206767 2.451124 3.462339 14 H 3.033190 2.128962 2.773254 2.917688 3.905083 15 H 2.331933 2.153038 2.397509 3.338004 4.248803 16 H 4.155984 3.346232 4.260869 2.160331 2.404489 11 12 13 14 15 11 C 0.000000 12 H 1.110754 0.000000 13 C 2.833653 3.049926 0.000000 14 H 3.116099 2.919693 1.110729 0.000000 15 H 3.892060 4.156619 1.107087 1.770036 0.000000 16 H 1.105760 1.770893 3.906289 4.218348 4.933848 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 0.650159 -1.272926 -0.205619 2 1 0 0.944979 -1.445226 -1.259103 3 1 0 0.976467 -2.170632 0.351836 4 6 0 -0.880556 -1.148287 -0.130475 5 1 0 -1.279174 -1.904847 0.571028 6 1 0 -1.303687 -1.403576 -1.121716 7 6 0 -0.522838 1.360520 -0.169572 8 1 0 -1.020320 2.268044 -0.491597 9 6 0 0.791923 1.229384 -0.154902 10 1 0 1.468018 2.012341 -0.476151 11 6 0 1.412258 -0.047759 0.324509 12 1 0 1.402209 -0.054833 1.435195 13 6 0 -1.406622 0.238278 0.283411 14 1 0 -1.497072 0.286748 1.389390 15 1 0 -2.432900 0.368661 -0.110792 16 1 0 2.475530 -0.111930 0.027792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6370160 4.6046101 2.5791089 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 146.5847420526 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.000374 0.000007 0.021773 Ang= 2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.137769012136E-02 A.U. after 10 cycles NFock= 9 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 0.000917801 -0.000771135 0.000170021 2 1 0.000115742 0.000166941 -0.000222319 3 1 0.000172030 -0.000220379 -0.000117022 4 6 -0.001011278 -0.000598273 -0.000266758 5 1 -0.000174043 0.000011815 0.000140848 6 1 -0.000083099 -0.000142819 -0.000139023 7 6 -0.020371437 0.001483312 -0.002474700 8 1 -0.001539238 0.000882319 -0.000906894 9 6 0.020536727 -0.000249944 0.001802611 10 1 0.001714123 0.000982580 -0.000001698 11 6 0.001917269 -0.000948862 0.001026789 12 1 0.000128539 0.000019438 0.000172381 13 6 -0.002380203 -0.000581687 0.000328329 14 1 0.000189708 -0.000100033 0.000225355 15 1 -0.000344440 0.000116190 0.000279364 16 1 0.000211799 -0.000049463 -0.000017283 ------------------------------------------------------------------- Cartesian Forces: Max 0.020536727 RMS 0.004261267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022394788 RMS 0.002517675 Search for a local minimum. Step number 78 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 10 11 12 13 14 15 78 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00813984 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09277 0.00021 0.00000 0.00047 0.00047 2.09324 R2 2.08993 0.00015 0.00000 0.00034 0.00034 2.09027 R3 2.90568 0.00348 0.00000 0.00777 0.00777 2.91345 R4 2.90482 0.00170 0.00000 0.00380 0.00380 2.90862 R5 2.09016 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09306 0.00019 0.00000 0.00043 0.00043 2.09349 R7 2.90957 0.00167 0.00000 0.00373 0.00373 2.91330 R8 2.04823 0.00177 0.00000 0.00396 0.00396 2.05219 R9 2.49702 0.02239 0.00000 0.05000 0.05000 2.54702 R10 2.83188 0.00158 0.00000 0.00353 0.00353 2.83541 R11 2.04696 0.00177 0.00000 0.00396 0.00396 2.05091 R12 2.83191 0.00159 0.00000 0.00354 0.00355 2.83545 R13 2.09902 0.00016 0.00000 0.00036 0.00036 2.09938 R14 2.08958 0.00021 0.00000 0.00047 0.00047 2.09006 R15 2.09897 0.00018 0.00000 0.00040 0.00040 2.09938 R16 2.09209 0.00020 0.00000 0.00044 0.00044 2.09253 A1 1.84903 0.00027 0.00000 0.00061 0.00061 1.84964 A2 1.90088 -0.00025 0.00000 -0.00056 -0.00056 1.90032 A3 1.89662 -0.00061 0.00000 -0.00136 -0.00136 1.89526 A4 1.91228 -0.00085 0.00000 -0.00189 -0.00188 1.91040 A5 1.90376 -0.00068 0.00000 -0.00152 -0.00152 1.90224 A6 1.99555 0.00200 0.00000 0.00447 0.00446 2.00001 A7 1.91168 -0.00101 0.00000 -0.00225 -0.00225 1.90944 A8 1.89430 -0.00023 0.00000 -0.00051 -0.00051 1.89379 A9 2.01117 0.00222 0.00000 0.00496 0.00496 2.01613 A10 1.84655 0.00031 0.00000 0.00069 0.00069 1.84724 A11 1.89902 -0.00065 0.00000 -0.00144 -0.00144 1.89758 A12 1.89401 -0.00079 0.00000 -0.00176 -0.00176 1.89225 A13 2.14490 0.00167 0.00000 0.00373 0.00373 2.14863 A14 2.03326 -0.00002 0.00000 -0.00005 -0.00005 2.03321 A15 2.10497 -0.00164 0.00000 -0.00367 -0.00367 2.10130 A16 2.14840 0.00165 0.00000 0.00369 0.00368 2.15208 A17 2.09441 -0.00161 0.00000 -0.00360 -0.00360 2.09081 A18 2.04038 -0.00004 0.00000 -0.00008 -0.00009 2.04029 A19 1.94303 -0.00043 0.00000 -0.00095 -0.00095 1.94208 A20 1.91271 -0.00033 0.00000 -0.00075 -0.00075 1.91196 A21 1.91552 0.00058 0.00000 0.00130 0.00130 1.91682 A22 1.89819 0.00051 0.00000 0.00115 0.00115 1.89933 A23 1.94084 -0.00021 0.00000 -0.00048 -0.00048 1.94036 A24 1.85110 -0.00011 0.00000 -0.00025 -0.00025 1.85086 A25 1.97322 -0.00055 0.00000 -0.00123 -0.00123 1.97199 A26 1.91217 -0.00034 0.00000 -0.00076 -0.00076 1.91142 A27 1.90400 0.00066 0.00000 0.00146 0.00146 1.90547 A28 1.89266 0.00057 0.00000 0.00126 0.00126 1.89392 A29 1.92930 -0.00019 0.00000 -0.00041 -0.00041 1.92889 A30 1.84826 -0.00013 0.00000 -0.00028 -0.00028 1.84798 D1 2.14528 -0.00016 0.00000 -0.00036 -0.00035 2.14493 D2 0.13703 0.00014 0.00000 0.00031 0.00031 0.13734 D3 -1.99038 -0.00019 0.00000 -0.00043 -0.00043 -1.99081 D4 0.13011 0.00012 0.00000 0.00026 0.00026 0.13038 D5 -1.87814 0.00041 0.00000 0.00093 0.00093 -1.87721 D6 2.27763 0.00009 0.00000 0.00019 0.00019 2.27783 D7 -2.01284 0.00023 0.00000 0.00052 0.00052 -2.01232 D8 2.26209 0.00053 0.00000 0.00118 0.00118 2.26327 D9 0.13468 0.00020 0.00000 0.00045 0.00045 0.13512 D10 1.36777 -0.00006 0.00000 -0.00014 -0.00014 1.36763 D11 -2.81480 0.00009 0.00000 0.00020 0.00019 -2.81460 D12 -0.78864 0.00010 0.00000 0.00021 0.00021 -0.78842 D13 -2.90720 -0.00043 0.00000 -0.00096 -0.00096 -2.90816 D14 -0.80658 -0.00028 0.00000 -0.00063 -0.00063 -0.80721 D15 1.21958 -0.00027 0.00000 -0.00061 -0.00061 1.21897 D16 -0.75962 -0.00064 0.00000 -0.00143 -0.00143 -0.76106 D17 1.34099 -0.00049 0.00000 -0.00110 -0.00110 1.33989 D18 -2.91603 -0.00049 0.00000 -0.00109 -0.00109 -2.91711 D19 0.55334 0.00073 0.00000 0.00163 0.00163 0.55497 D20 -1.55972 0.00062 0.00000 0.00138 0.00138 -1.55834 D21 2.70753 0.00059 0.00000 0.00132 0.00132 2.70885 D22 2.70758 0.00049 0.00000 0.00109 0.00109 2.70867 D23 0.59452 0.00038 0.00000 0.00084 0.00084 0.59536 D24 -1.42141 0.00035 0.00000 0.00078 0.00078 -1.42063 D25 -1.57423 0.00010 0.00000 0.00022 0.00022 -1.57401 D26 2.59590 -0.00001 0.00000 -0.00003 -0.00003 2.59587 D27 0.57996 -0.00004 0.00000 -0.00009 -0.00008 0.57987 D28 -0.01560 0.00009 0.00000 0.00021 0.00021 -0.01539 D29 3.12411 0.00063 0.00000 0.00141 0.00142 3.12553 D30 3.13788 -0.00039 0.00000 -0.00086 -0.00086 3.13701 D31 -0.00560 0.00015 0.00000 0.00034 0.00034 -0.00526 D32 2.49301 0.00027 0.00000 0.00059 0.00059 2.49360 D33 -1.66610 -0.00013 0.00000 -0.00028 -0.00028 -1.66638 D34 0.35285 -0.00006 0.00000 -0.00012 -0.00012 0.35272 D35 -0.65973 0.00073 0.00000 0.00163 0.00163 -0.65810 D36 1.46435 0.00034 0.00000 0.00075 0.00075 1.46510 D37 -2.79989 0.00041 0.00000 0.00091 0.00091 -2.79898 D38 0.73232 -0.00100 0.00000 -0.00224 -0.00224 0.73009 D39 -1.37683 -0.00066 0.00000 -0.00147 -0.00147 -1.37830 D40 2.87424 -0.00071 0.00000 -0.00159 -0.00158 2.87266 D41 -2.41104 -0.00049 0.00000 -0.00110 -0.00110 -2.41214 D42 1.76299 -0.00015 0.00000 -0.00033 -0.00033 1.76266 D43 -0.26912 -0.00020 0.00000 -0.00045 -0.00045 -0.26957 Item Value Threshold Converged? Maximum Force 0.022395 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.033801 0.001800 NO RMS Displacement 0.008138 0.001200 NO Predicted change in Energy=-2.145102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683373 -1.280008 -0.079164 2 1 0 1.067736 -1.494439 -1.095664 3 1 0 1.004012 -2.129182 0.552976 4 6 0 -0.856732 -1.229334 -0.128557 5 1 0 -1.271735 -1.966790 0.583977 6 1 0 -1.187406 -1.560022 -1.132837 7 6 0 -0.625487 1.291678 -0.288670 8 1 0 -1.142281 2.153164 -0.701105 9 6 0 0.715006 1.227598 -0.163740 10 1 0 1.381551 2.024495 -0.477653 11 6 0 1.350437 0.007850 0.436105 12 1 0 1.253460 0.060028 1.541578 13 6 0 -1.485521 0.147879 0.162287 14 1 0 -1.665398 0.250705 1.253739 15 1 0 -2.483075 0.200465 -0.315495 16 1 0 2.435804 -0.021750 0.225483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107695 0.000000 3 H 1.106122 1.767760 0.000000 4 C 1.541730 2.170059 2.176369 0.000000 5 H 2.175746 2.918465 2.281744 1.106243 0.000000 6 H 2.165283 2.256402 2.822804 1.107826 1.766358 7 C 2.893195 3.358675 3.881484 2.536654 3.434642 8 H 3.937829 4.283091 4.951543 3.442477 4.317663 9 C 2.509232 2.898688 3.444587 2.916868 3.835406 10 H 3.400880 3.586546 4.296250 3.964742 4.908904 11 C 1.539174 2.164050 2.168081 2.592502 3.285857 12 H 2.178876 3.066906 2.414995 2.984078 3.376626 13 C 2.607923 3.286149 3.396383 1.541650 2.166876 14 H 3.104261 4.004403 3.644267 2.180642 2.349646 15 H 3.503433 4.011187 4.282671 2.173536 2.640717 16 H 2.178770 2.405380 2.568764 3.524826 4.202088 6 7 8 9 10 6 H 0.000000 7 C 3.026643 0.000000 8 H 3.738474 1.085973 0.000000 9 C 3.511289 1.347827 2.143583 0.000000 10 H 4.458427 2.144979 2.536969 1.085296 0.000000 11 C 3.370527 2.465317 3.479836 1.500457 2.214221 12 H 3.966723 2.897795 3.892355 2.135712 2.820077 13 C 2.164058 1.500433 2.210075 2.472733 3.485873 14 H 3.033638 2.131681 2.777484 2.937667 3.927841 15 H 2.333692 2.154553 2.399887 3.362403 4.276530 16 H 4.164009 3.370601 4.288532 2.161831 2.406858 11 12 13 14 15 11 C 0.000000 12 H 1.110945 0.000000 13 C 2.852585 3.067928 0.000000 14 H 3.134128 2.939207 1.110943 0.000000 15 H 3.911242 4.174941 1.107318 1.770202 0.000000 16 H 1.106011 1.771082 3.925501 4.236909 4.953524 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 0.704537 -1.244948 -0.206449 2 1 0 1.005763 -1.404251 -1.260429 3 1 0 1.065682 -2.129777 0.350470 4 6 0 -0.834129 -1.183556 -0.131160 5 1 0 -1.198928 -1.957495 0.570062 6 1 0 -1.245854 -1.455884 -1.122925 7 6 0 -0.591968 1.341223 -0.169409 8 1 0 -1.131269 2.227093 -0.491472 9 6 0 0.753520 1.263267 -0.154487 10 1 0 1.400964 2.072969 -0.475528 11 6 0 1.422369 0.008609 0.324934 12 1 0 1.413061 -0.000557 1.435801 13 6 0 -1.424859 0.178518 0.284141 14 1 0 -1.517422 0.221138 1.390400 15 1 0 -2.456318 0.262923 -0.109714 16 1 0 2.487497 -0.014841 0.027925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003192 4.5731014 2.5584062 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 146.2588185637 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.000387 -0.000045 -0.020768 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.159527334171E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.000622840 0.000345602 0.000357188 2 1 -0.000161802 0.000256092 0.000020144 3 1 0.000003555 -0.000048687 -0.000245412 4 6 0.000543749 0.000314764 -0.000009692 5 1 -0.000022639 0.000154591 0.000004691 6 1 0.000203242 -0.000062487 0.000090678 7 6 0.012651884 -0.001097872 0.001080468 8 1 0.000996167 -0.000776834 0.000037487 9 6 -0.012673539 0.000321950 -0.000822963 10 1 -0.001094753 -0.000408942 0.000439929 11 6 -0.001308214 0.000477830 -0.000486834 12 1 0.000004698 0.000121050 -0.000117560 13 6 0.001228556 0.000504106 -0.000490902 14 1 0.000386704 -0.000014164 -0.000036661 15 1 0.000015494 0.000018202 0.000283070 16 1 -0.000150264 -0.000105202 -0.000103630 ------------------------------------------------------------------- Cartesian Forces: Max 0.012673539 RMS 0.002632913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013892277 RMS 0.001563050 Search for a local minimum. Step number 79 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 10 11 12 13 14 15 79 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817916 RMS(Int)= 0.00000802 Iteration 2 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09324 -0.00012 0.00000 -0.00045 -0.00045 2.09279 R2 2.09027 -0.00010 0.00000 -0.00037 -0.00037 2.08990 R3 2.91345 -0.00216 0.00000 -0.00777 -0.00777 2.90567 R4 2.90862 -0.00105 0.00000 -0.00377 -0.00378 2.90484 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09349 -0.00012 0.00000 -0.00045 -0.00045 2.09304 R7 2.91330 -0.00104 0.00000 -0.00374 -0.00374 2.90955 R8 2.05219 -0.00110 0.00000 -0.00398 -0.00398 2.04822 R9 2.54702 -0.01389 0.00000 -0.05000 -0.05000 2.49703 R10 2.83541 -0.00098 0.00000 -0.00353 -0.00353 2.83188 R11 2.05091 -0.00110 0.00000 -0.00396 -0.00396 2.04695 R12 2.83545 -0.00098 0.00000 -0.00352 -0.00352 2.83193 R13 2.09938 -0.00011 0.00000 -0.00040 -0.00040 2.09898 R14 2.09006 -0.00012 0.00000 -0.00045 -0.00045 2.08961 R15 2.09938 -0.00010 0.00000 -0.00036 -0.00036 2.09902 R16 2.09253 -0.00014 0.00000 -0.00049 -0.00049 2.09204 A1 1.84964 -0.00017 0.00000 -0.00060 -0.00060 1.84904 A2 1.90032 0.00014 0.00000 0.00050 0.00050 1.90082 A3 1.89526 0.00034 0.00000 0.00122 0.00122 1.89648 A4 1.91040 0.00054 0.00000 0.00194 0.00194 1.91234 A5 1.90224 0.00045 0.00000 0.00163 0.00164 1.90387 A6 2.00001 -0.00123 0.00000 -0.00444 -0.00444 1.99557 A7 1.90944 0.00064 0.00000 0.00230 0.00231 1.91174 A8 1.89379 0.00014 0.00000 0.00052 0.00052 1.89431 A9 2.01613 -0.00142 0.00000 -0.00511 -0.00511 2.01101 A10 1.84724 -0.00019 0.00000 -0.00067 -0.00067 1.84657 A11 1.89758 0.00039 0.00000 0.00139 0.00139 1.89898 A12 1.89225 0.00052 0.00000 0.00188 0.00188 1.89413 A13 2.14863 -0.00102 0.00000 -0.00368 -0.00368 2.14495 A14 2.03321 0.00004 0.00000 0.00013 0.00013 2.03333 A15 2.10130 0.00098 0.00000 0.00353 0.00354 2.10484 A16 2.15208 -0.00102 0.00000 -0.00368 -0.00368 2.14840 A17 2.09081 0.00100 0.00000 0.00360 0.00361 2.09441 A18 2.04029 0.00002 0.00000 0.00007 0.00007 2.04037 A19 1.94208 0.00024 0.00000 0.00088 0.00088 1.94296 A20 1.91196 0.00025 0.00000 0.00090 0.00090 1.91286 A21 1.91682 -0.00040 0.00000 -0.00143 -0.00142 1.91539 A22 1.89933 -0.00028 0.00000 -0.00102 -0.00102 1.89832 A23 1.94036 0.00011 0.00000 0.00038 0.00038 1.94075 A24 1.85086 0.00008 0.00000 0.00027 0.00027 1.85113 A25 1.97199 0.00032 0.00000 0.00116 0.00116 1.97315 A26 1.91142 0.00017 0.00000 0.00062 0.00062 1.91204 A27 1.90547 -0.00036 0.00000 -0.00130 -0.00130 1.90417 A28 1.89392 -0.00040 0.00000 -0.00145 -0.00145 1.89247 A29 1.92889 0.00017 0.00000 0.00063 0.00063 1.92952 A30 1.84798 0.00008 0.00000 0.00030 0.00030 1.84828 D1 2.14493 0.00029 0.00000 0.00106 0.00106 2.14599 D2 0.13734 0.00009 0.00000 0.00034 0.00034 0.13768 D3 -1.99081 0.00028 0.00000 0.00102 0.00101 -1.98979 D4 0.13038 0.00012 0.00000 0.00044 0.00044 0.13081 D5 -1.87721 -0.00008 0.00000 -0.00029 -0.00029 -1.87750 D6 2.27783 0.00011 0.00000 0.00039 0.00039 2.27822 D7 -2.01232 -0.00001 0.00000 -0.00003 -0.00003 -2.01235 D8 2.26327 -0.00021 0.00000 -0.00075 -0.00075 2.26252 D9 0.13512 -0.00002 0.00000 -0.00007 -0.00007 0.13505 D10 1.36763 -0.00010 0.00000 -0.00036 -0.00036 1.36727 D11 -2.81460 -0.00013 0.00000 -0.00048 -0.00048 -2.81508 D12 -0.78842 -0.00012 0.00000 -0.00045 -0.00045 -0.78887 D13 -2.90816 0.00013 0.00000 0.00046 0.00046 -2.90770 D14 -0.80721 0.00009 0.00000 0.00034 0.00034 -0.80687 D15 1.21897 0.00010 0.00000 0.00037 0.00037 1.21934 D16 -0.76106 0.00031 0.00000 0.00111 0.00110 -0.75995 D17 1.33989 0.00027 0.00000 0.00099 0.00099 1.34088 D18 -2.91711 0.00028 0.00000 0.00102 0.00102 -2.91610 D19 0.55497 -0.00039 0.00000 -0.00142 -0.00142 0.55355 D20 -1.55834 -0.00022 0.00000 -0.00078 -0.00078 -1.55913 D21 2.70885 -0.00021 0.00000 -0.00076 -0.00076 2.70809 D22 2.70867 -0.00026 0.00000 -0.00095 -0.00095 2.70773 D23 0.59536 -0.00009 0.00000 -0.00031 -0.00031 0.59505 D24 -1.42063 -0.00008 0.00000 -0.00029 -0.00029 -1.42092 D25 -1.57401 0.00000 0.00000 -0.00002 -0.00002 -1.57402 D26 2.59587 0.00017 0.00000 0.00062 0.00062 2.59649 D27 0.57987 0.00018 0.00000 0.00064 0.00064 0.58052 D28 -0.01539 0.00010 0.00000 0.00034 0.00034 -0.01504 D29 3.12553 -0.00021 0.00000 -0.00077 -0.00077 3.12476 D30 3.13701 0.00051 0.00000 0.00182 0.00182 3.13884 D31 -0.00526 0.00020 0.00000 0.00071 0.00071 -0.00454 D32 2.49360 -0.00034 0.00000 -0.00121 -0.00121 2.49240 D33 -1.66638 -0.00019 0.00000 -0.00069 -0.00069 -1.66706 D34 0.35272 -0.00023 0.00000 -0.00081 -0.00081 0.35191 D35 -0.65810 -0.00073 0.00000 -0.00262 -0.00262 -0.66072 D36 1.46510 -0.00058 0.00000 -0.00210 -0.00210 1.46300 D37 -2.79898 -0.00062 0.00000 -0.00222 -0.00222 -2.80121 D38 0.73009 0.00050 0.00000 0.00180 0.00180 0.73188 D39 -1.37830 0.00022 0.00000 0.00080 0.00080 -1.37750 D40 2.87266 0.00024 0.00000 0.00086 0.00086 2.87352 D41 -2.41214 0.00021 0.00000 0.00075 0.00075 -2.41139 D42 1.76266 -0.00007 0.00000 -0.00025 -0.00025 1.76241 D43 -0.26957 -0.00005 0.00000 -0.00018 -0.00019 -0.26975 Item Value Threshold Converged? Maximum Force 0.013892 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.033760 0.001800 NO RMS Displacement 0.008182 0.001200 NO Predicted change in Energy=-5.324892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681194 -1.280410 -0.079640 2 1 0 1.065816 -1.494026 -1.095957 3 1 0 1.004235 -2.128835 0.551943 4 6 0 -0.854829 -1.230309 -0.128500 5 1 0 -1.271736 -1.966760 0.583692 6 1 0 -1.186140 -1.560658 -1.132420 7 6 0 -0.612531 1.287520 -0.286918 8 1 0 -1.124812 2.149324 -0.698784 9 6 0 0.701606 1.224888 -0.163880 10 1 0 1.363686 2.022852 -0.477293 11 6 0 1.341035 0.009041 0.434980 12 1 0 1.243807 0.061861 1.540187 13 6 0 -1.475917 0.148132 0.162590 14 1 0 -1.654738 0.252305 1.253894 15 1 0 -2.473158 0.204259 -0.314845 16 1 0 2.426226 -0.016845 0.224212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107459 0.000000 3 H 1.105928 1.767017 0.000000 4 C 1.537616 2.166656 2.174045 0.000000 5 H 2.173711 2.916992 2.281955 1.106068 0.000000 6 H 2.161901 2.253236 2.820929 1.107589 1.765583 7 C 2.882873 3.347894 3.871576 2.534416 3.432615 8 H 3.925312 4.269730 4.939616 3.438028 4.313755 9 C 2.506797 2.897224 3.442593 2.907186 3.826167 10 H 3.396389 3.583280 4.292439 3.953039 4.897768 11 C 1.537176 2.163036 2.167402 2.583663 3.279096 12 H 2.177629 3.066222 2.415196 2.976322 3.370184 13 C 2.598564 3.277352 3.389296 1.539669 2.166052 14 H 3.095821 3.996610 3.637678 2.179222 2.349492 15 H 3.494209 4.002330 4.276319 2.170644 2.638959 16 H 2.175790 2.403253 2.567093 3.515996 4.195988 6 7 8 9 10 6 H 0.000000 7 C 3.025892 0.000000 8 H 3.735743 1.083869 0.000000 9 C 3.501559 1.321369 2.115775 0.000000 10 H 4.446610 2.117165 2.501534 1.083201 0.000000 11 C 3.362635 2.443781 3.456390 1.498595 2.210925 12 H 3.959803 2.878636 3.870510 2.133181 2.816040 13 C 2.163559 1.498566 2.206810 2.451039 3.462278 14 H 3.033301 2.128842 2.773528 2.916909 3.904194 15 H 2.332333 2.153176 2.397650 3.338203 4.249122 16 H 4.156079 3.346143 4.260761 2.160285 2.404468 11 12 13 14 15 11 C 0.000000 12 H 1.110732 0.000000 13 C 2.833507 3.049937 0.000000 14 H 3.115197 2.918869 1.110753 0.000000 15 H 3.892096 4.156591 1.107061 1.770045 0.000000 16 H 1.105773 1.770904 3.906116 4.217459 4.933907 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 0.646055 -1.274875 -0.205826 2 1 0 0.940128 -1.447502 -1.259480 3 1 0 0.969712 -2.173871 0.351067 4 6 0 -0.884253 -1.145532 -0.130389 5 1 0 -1.285108 -1.900740 0.571298 6 1 0 -1.308371 -1.399603 -1.121512 7 6 0 -0.518547 1.362049 -0.169946 8 1 0 -1.013183 2.270946 -0.492458 9 6 0 0.795806 1.226923 -0.154703 10 1 0 1.474424 2.007892 -0.475466 11 6 0 1.412060 -0.052254 0.324594 12 1 0 1.402167 -0.059472 1.435258 13 6 0 -1.405753 0.242725 0.283572 14 1 0 -1.495155 0.291588 1.389643 15 1 0 -2.431898 0.376332 -0.109821 16 1 0 2.475076 -0.119788 0.027661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6372504 4.6045305 2.5792730 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 146.5857859479 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.000374 0.000008 0.022349 Ang= 2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.138059958638E-02 A.U. after 10 cycles NFock= 9 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 0.000920160 -0.000768172 0.000155177 2 1 0.000115699 0.000159497 -0.000220567 3 1 0.000171771 -0.000216214 -0.000110907 4 6 -0.001010865 -0.000598429 -0.000259324 5 1 -0.000170584 0.000007837 0.000138618 6 1 -0.000087319 -0.000139168 -0.000139012 7 6 -0.020373774 0.001491160 -0.002460505 8 1 -0.001539512 0.000883966 -0.000902994 9 6 0.020537856 -0.000250177 0.001805367 10 1 0.001715222 0.000976381 -0.000015434 11 6 0.001923127 -0.000946123 0.001020400 12 1 0.000120937 0.000016336 0.000172311 13 6 -0.002373692 -0.000586473 0.000333190 14 1 0.000177366 -0.000099622 0.000222858 15 1 -0.000339802 0.000115322 0.000269007 16 1 0.000213408 -0.000046121 -0.000008186 ------------------------------------------------------------------- Cartesian Forces: Max 0.020537856 RMS 0.004261366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022397091 RMS 0.002517881 Search for a local minimum. Step number 80 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 10 11 12 13 14 15 80 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814015 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09279 0.00021 0.00000 0.00047 0.00047 2.09327 R2 2.08990 0.00015 0.00000 0.00034 0.00034 2.09024 R3 2.90567 0.00348 0.00000 0.00778 0.00777 2.91345 R4 2.90484 0.00171 0.00000 0.00381 0.00381 2.90865 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09304 0.00019 0.00000 0.00043 0.00043 2.09347 R7 2.90955 0.00167 0.00000 0.00372 0.00372 2.91328 R8 2.04822 0.00177 0.00000 0.00396 0.00396 2.05217 R9 2.49703 0.02240 0.00000 0.05000 0.05000 2.54703 R10 2.83188 0.00158 0.00000 0.00353 0.00353 2.83541 R11 2.04695 0.00177 0.00000 0.00396 0.00396 2.05091 R12 2.83193 0.00159 0.00000 0.00354 0.00355 2.83548 R13 2.09898 0.00016 0.00000 0.00036 0.00036 2.09934 R14 2.08961 0.00021 0.00000 0.00047 0.00047 2.09008 R15 2.09902 0.00018 0.00000 0.00040 0.00040 2.09942 R16 2.09204 0.00020 0.00000 0.00044 0.00044 2.09248 A1 1.84904 0.00027 0.00000 0.00061 0.00061 1.84965 A2 1.90082 -0.00025 0.00000 -0.00056 -0.00056 1.90026 A3 1.89648 -0.00061 0.00000 -0.00135 -0.00135 1.89512 A4 1.91234 -0.00085 0.00000 -0.00189 -0.00189 1.91045 A5 1.90387 -0.00068 0.00000 -0.00153 -0.00153 1.90235 A6 1.99557 0.00200 0.00000 0.00446 0.00446 2.00003 A7 1.91174 -0.00101 0.00000 -0.00225 -0.00225 1.90949 A8 1.89431 -0.00023 0.00000 -0.00051 -0.00051 1.89380 A9 2.01101 0.00222 0.00000 0.00496 0.00496 2.01598 A10 1.84657 0.00031 0.00000 0.00069 0.00069 1.84726 A11 1.89898 -0.00064 0.00000 -0.00144 -0.00143 1.89754 A12 1.89413 -0.00079 0.00000 -0.00176 -0.00176 1.89236 A13 2.14495 0.00167 0.00000 0.00373 0.00373 2.14868 A14 2.03333 -0.00002 0.00000 -0.00005 -0.00006 2.03328 A15 2.10484 -0.00164 0.00000 -0.00366 -0.00366 2.10118 A16 2.14840 0.00165 0.00000 0.00369 0.00369 2.15209 A17 2.09441 -0.00161 0.00000 -0.00360 -0.00360 2.09081 A18 2.04037 -0.00004 0.00000 -0.00008 -0.00008 2.04028 A19 1.94296 -0.00043 0.00000 -0.00095 -0.00095 1.94201 A20 1.91286 -0.00034 0.00000 -0.00075 -0.00075 1.91211 A21 1.91539 0.00058 0.00000 0.00130 0.00130 1.91669 A22 1.89832 0.00051 0.00000 0.00114 0.00114 1.89946 A23 1.94075 -0.00021 0.00000 -0.00047 -0.00047 1.94027 A24 1.85113 -0.00011 0.00000 -0.00025 -0.00025 1.85089 A25 1.97315 -0.00055 0.00000 -0.00123 -0.00123 1.97191 A26 1.91204 -0.00034 0.00000 -0.00076 -0.00075 1.91128 A27 1.90417 0.00066 0.00000 0.00146 0.00146 1.90563 A28 1.89247 0.00057 0.00000 0.00127 0.00127 1.89373 A29 1.92952 -0.00019 0.00000 -0.00042 -0.00042 1.92910 A30 1.84828 -0.00013 0.00000 -0.00029 -0.00028 1.84800 D1 2.14599 -0.00016 0.00000 -0.00037 -0.00037 2.14563 D2 0.13768 0.00013 0.00000 0.00030 0.00030 0.13798 D3 -1.98979 -0.00019 0.00000 -0.00043 -0.00043 -1.99023 D4 0.13081 0.00011 0.00000 0.00025 0.00025 0.13107 D5 -1.87750 0.00041 0.00000 0.00092 0.00092 -1.87658 D6 2.27822 0.00008 0.00000 0.00019 0.00018 2.27840 D7 -2.01235 0.00023 0.00000 0.00051 0.00052 -2.01184 D8 2.26252 0.00053 0.00000 0.00118 0.00118 2.26370 D9 0.13505 0.00020 0.00000 0.00045 0.00045 0.13550 D10 1.36727 -0.00006 0.00000 -0.00013 -0.00013 1.36714 D11 -2.81508 0.00009 0.00000 0.00019 0.00019 -2.81489 D12 -0.78887 0.00009 0.00000 0.00021 0.00021 -0.78866 D13 -2.90770 -0.00043 0.00000 -0.00096 -0.00095 -2.90866 D14 -0.80687 -0.00028 0.00000 -0.00063 -0.00063 -0.80750 D15 1.21934 -0.00027 0.00000 -0.00061 -0.00061 1.21873 D16 -0.75995 -0.00064 0.00000 -0.00143 -0.00143 -0.76139 D17 1.34088 -0.00050 0.00000 -0.00111 -0.00111 1.33977 D18 -2.91610 -0.00049 0.00000 -0.00109 -0.00109 -2.91719 D19 0.55355 0.00073 0.00000 0.00162 0.00162 0.55517 D20 -1.55913 0.00061 0.00000 0.00137 0.00137 -1.55776 D21 2.70809 0.00059 0.00000 0.00131 0.00131 2.70940 D22 2.70773 0.00049 0.00000 0.00109 0.00109 2.70881 D23 0.59505 0.00037 0.00000 0.00083 0.00083 0.59588 D24 -1.42092 0.00035 0.00000 0.00077 0.00077 -1.42015 D25 -1.57402 0.00010 0.00000 0.00022 0.00022 -1.57380 D26 2.59649 -0.00002 0.00000 -0.00004 -0.00004 2.59645 D27 0.58052 -0.00004 0.00000 -0.00009 -0.00009 0.58042 D28 -0.01504 0.00009 0.00000 0.00021 0.00021 -0.01484 D29 3.12476 0.00063 0.00000 0.00141 0.00141 3.12618 D30 3.13884 -0.00039 0.00000 -0.00088 -0.00088 3.13795 D31 -0.00454 0.00014 0.00000 0.00032 0.00032 -0.00422 D32 2.49240 0.00027 0.00000 0.00059 0.00059 2.49299 D33 -1.66706 -0.00012 0.00000 -0.00027 -0.00027 -1.66734 D34 0.35191 -0.00005 0.00000 -0.00012 -0.00012 0.35180 D35 -0.66072 0.00074 0.00000 0.00164 0.00164 -0.65908 D36 1.46300 0.00035 0.00000 0.00077 0.00077 1.46377 D37 -2.80121 0.00042 0.00000 0.00093 0.00093 -2.80028 D38 0.73188 -0.00100 0.00000 -0.00223 -0.00223 0.72966 D39 -1.37750 -0.00065 0.00000 -0.00145 -0.00145 -1.37895 D40 2.87352 -0.00070 0.00000 -0.00157 -0.00157 2.87195 D41 -2.41139 -0.00049 0.00000 -0.00109 -0.00109 -2.41248 D42 1.76241 -0.00014 0.00000 -0.00031 -0.00031 1.76210 D43 -0.26975 -0.00019 0.00000 -0.00043 -0.00043 -0.27019 Item Value Threshold Converged? Maximum Force 0.022397 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.033803 0.001800 NO RMS Displacement 0.008138 0.001200 NO Predicted change in Energy=-2.142023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683299 -1.279939 -0.079245 2 1 0 1.067582 -1.493845 -1.095901 3 1 0 1.004100 -2.129360 0.552457 4 6 0 -0.856813 -1.229389 -0.128546 5 1 0 -1.271774 -1.966707 0.584156 6 1 0 -1.187536 -1.560248 -1.132744 7 6 0 -0.625452 1.291512 -0.289198 8 1 0 -1.142171 2.152751 -0.702218 9 6 0 0.714985 1.227641 -0.163528 10 1 0 1.381573 2.024702 -0.476924 11 6 0 1.350310 0.007836 0.436348 12 1 0 1.253370 0.059902 1.541808 13 6 0 -1.485473 0.147886 0.162235 14 1 0 -1.664628 0.250927 1.253809 15 1 0 -2.483305 0.200456 -0.314905 16 1 0 2.435677 -0.021788 0.225660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107709 0.000000 3 H 1.106109 1.767765 0.000000 4 C 1.541729 2.170025 2.176398 0.000000 5 H 2.175790 2.918695 2.281899 1.106244 0.000000 6 H 2.165285 2.256397 2.822598 1.107818 1.766367 7 C 2.892969 3.357878 3.881518 2.536587 3.434599 8 H 3.937486 4.282016 4.951481 3.442296 4.317579 9 C 2.509196 2.898297 3.444659 2.916979 3.835375 10 H 3.400939 3.586348 4.296317 3.964952 4.908919 11 C 1.539190 2.163971 2.168168 2.592532 3.285726 12 H 2.178983 3.066946 2.415330 2.984162 3.376477 13 C 2.607790 3.285769 3.396483 1.541640 2.166838 14 H 3.103763 4.003791 3.644142 2.180551 2.349611 15 H 3.503496 4.011161 4.282797 2.173629 2.640589 16 H 2.178701 2.405235 2.568671 3.524805 4.201955 6 7 8 9 10 6 H 0.000000 7 C 3.026556 0.000000 8 H 3.738151 1.085964 0.000000 9 C 3.511594 1.347830 2.143606 0.000000 10 H 4.458957 2.144985 2.537014 1.085294 0.000000 11 C 3.370698 2.465335 3.479865 1.500471 2.214225 12 H 3.966880 2.898175 3.892851 2.135800 2.819956 13 C 2.164130 1.500435 2.210117 2.472652 3.485816 14 H 3.033745 2.131566 2.777758 2.936898 3.926965 15 H 2.334086 2.154688 2.400023 3.362601 4.276846 16 H 4.164108 3.370511 4.288423 2.161786 2.406840 11 12 13 14 15 11 C 0.000000 12 H 1.110923 0.000000 13 C 2.852440 3.067935 0.000000 14 H 3.133238 2.938391 1.110967 0.000000 15 H 3.911277 4.174911 1.107292 1.770210 0.000000 16 H 1.106024 1.771093 3.925331 4.236031 4.953583 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 0.702047 -1.246212 -0.206657 2 1 0 1.002738 -1.405510 -1.260805 3 1 0 1.061677 -2.131991 0.349707 4 6 0 -0.836488 -1.181977 -0.131075 5 1 0 -1.202634 -1.955118 0.570327 6 1 0 -1.248916 -1.453633 -1.122724 7 6 0 -0.589378 1.342248 -0.169781 8 1 0 -1.126983 2.228963 -0.492329 9 6 0 0.755963 1.261857 -0.154289 10 1 0 1.405015 2.070457 -0.474853 11 6 0 1.422345 0.005826 0.325016 12 1 0 1.413200 -0.003489 1.435862 13 6 0 -1.424403 0.181280 0.284303 14 1 0 -1.516006 0.224224 1.390654 15 1 0 -2.455978 0.267650 -0.108749 16 1 0 2.487379 -0.019689 0.027798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6004791 4.5730886 2.5585663 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 146.2598277243 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.000387 -0.000045 -0.021381 Ang= -2.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.159824978687E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000620546 0.000349245 0.000343080 2 1 -0.000161831 0.000248916 0.000022167 3 1 0.000003162 -0.000044481 -0.000239401 4 6 0.000545079 0.000314449 -0.000002558 5 1 -0.000019295 0.000150733 0.000002512 6 1 0.000199323 -0.000059017 0.000090647 7 6 0.012646975 -0.001085202 0.001112764 8 1 0.000995500 -0.000774308 0.000043130 9 6 -0.012671251 0.000315932 -0.000838115 10 1 -0.001093831 -0.000415565 0.000425064 11 6 -0.001302329 0.000479208 -0.000494279 12 1 -0.000002728 0.000117895 -0.000117641 13 6 0.001235676 0.000500496 -0.000485906 14 1 0.000374696 -0.000013596 -0.000039370 15 1 0.000020167 0.000017301 0.000272690 16 1 -0.000148767 -0.000102006 -0.000094784 ------------------------------------------------------------------- Cartesian Forces: Max 0.012671251 RMS 0.002632253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013889345 RMS 0.001562598 Search for a local minimum. Step number 81 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 10 11 12 13 14 15 81 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817849 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09327 -0.00012 0.00000 -0.00045 -0.00045 2.09282 R2 2.09024 -0.00010 0.00000 -0.00037 -0.00037 2.08988 R3 2.91345 -0.00216 0.00000 -0.00777 -0.00777 2.90567 R4 2.90865 -0.00105 0.00000 -0.00378 -0.00378 2.90487 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09347 -0.00012 0.00000 -0.00045 -0.00045 2.09303 R7 2.91328 -0.00104 0.00000 -0.00374 -0.00374 2.90954 R8 2.05217 -0.00110 0.00000 -0.00397 -0.00397 2.04820 R9 2.54703 -0.01389 0.00000 -0.05000 -0.05000 2.49703 R10 2.83541 -0.00098 0.00000 -0.00353 -0.00353 2.83188 R11 2.05091 -0.00110 0.00000 -0.00396 -0.00396 2.04695 R12 2.83548 -0.00098 0.00000 -0.00352 -0.00352 2.83196 R13 2.09934 -0.00011 0.00000 -0.00040 -0.00040 2.09894 R14 2.09008 -0.00013 0.00000 -0.00045 -0.00045 2.08963 R15 2.09942 -0.00010 0.00000 -0.00036 -0.00036 2.09906 R16 2.09248 -0.00013 0.00000 -0.00049 -0.00049 2.09199 A1 1.84965 -0.00017 0.00000 -0.00060 -0.00060 1.84905 A2 1.90026 0.00014 0.00000 0.00050 0.00051 1.90077 A3 1.89512 0.00034 0.00000 0.00122 0.00122 1.89634 A4 1.91045 0.00054 0.00000 0.00193 0.00194 1.91239 A5 1.90235 0.00045 0.00000 0.00163 0.00163 1.90398 A6 2.00003 -0.00123 0.00000 -0.00444 -0.00444 1.99559 A7 1.90949 0.00064 0.00000 0.00230 0.00231 1.91180 A8 1.89380 0.00014 0.00000 0.00052 0.00052 1.89432 A9 2.01598 -0.00142 0.00000 -0.00511 -0.00511 2.01087 A10 1.84726 -0.00019 0.00000 -0.00067 -0.00067 1.84659 A11 1.89754 0.00039 0.00000 0.00139 0.00140 1.89894 A12 1.89236 0.00052 0.00000 0.00188 0.00188 1.89424 A13 2.14868 -0.00102 0.00000 -0.00367 -0.00368 2.14500 A14 2.03328 0.00004 0.00000 0.00013 0.00013 2.03340 A15 2.10118 0.00098 0.00000 0.00353 0.00354 2.10472 A16 2.15209 -0.00102 0.00000 -0.00368 -0.00368 2.14841 A17 2.09081 0.00100 0.00000 0.00360 0.00361 2.09442 A18 2.04028 0.00002 0.00000 0.00007 0.00007 2.04035 A19 1.94201 0.00024 0.00000 0.00088 0.00088 1.94289 A20 1.91211 0.00025 0.00000 0.00089 0.00089 1.91300 A21 1.91669 -0.00039 0.00000 -0.00142 -0.00142 1.91527 A22 1.89946 -0.00028 0.00000 -0.00102 -0.00102 1.89844 A23 1.94027 0.00011 0.00000 0.00039 0.00039 1.94066 A24 1.85089 0.00008 0.00000 0.00027 0.00027 1.85116 A25 1.97191 0.00032 0.00000 0.00116 0.00116 1.97308 A26 1.91128 0.00017 0.00000 0.00062 0.00062 1.91191 A27 1.90563 -0.00036 0.00000 -0.00131 -0.00131 1.90432 A28 1.89373 -0.00040 0.00000 -0.00144 -0.00144 1.89229 A29 1.92910 0.00017 0.00000 0.00062 0.00062 1.92973 A30 1.84800 0.00008 0.00000 0.00030 0.00030 1.84830 D1 2.14563 0.00029 0.00000 0.00104 0.00104 2.14667 D2 0.13798 0.00009 0.00000 0.00032 0.00032 0.13830 D3 -1.99023 0.00028 0.00000 0.00100 0.00100 -1.98922 D4 0.13107 0.00012 0.00000 0.00042 0.00042 0.13149 D5 -1.87658 -0.00008 0.00000 -0.00030 -0.00030 -1.87688 D6 2.27840 0.00011 0.00000 0.00038 0.00038 2.27878 D7 -2.01184 -0.00001 0.00000 -0.00004 -0.00004 -2.01187 D8 2.26370 -0.00021 0.00000 -0.00076 -0.00076 2.26294 D9 0.13550 -0.00002 0.00000 -0.00008 -0.00008 0.13542 D10 1.36714 -0.00010 0.00000 -0.00035 -0.00035 1.36678 D11 -2.81489 -0.00013 0.00000 -0.00048 -0.00048 -2.81536 D12 -0.78866 -0.00012 0.00000 -0.00045 -0.00045 -0.78911 D13 -2.90866 0.00013 0.00000 0.00046 0.00046 -2.90819 D14 -0.80750 0.00009 0.00000 0.00034 0.00034 -0.80716 D15 1.21873 0.00010 0.00000 0.00037 0.00037 1.21910 D16 -0.76139 0.00031 0.00000 0.00111 0.00110 -0.76028 D17 1.33977 0.00027 0.00000 0.00098 0.00098 1.34076 D18 -2.91719 0.00028 0.00000 0.00101 0.00101 -2.91618 D19 0.55517 -0.00040 0.00000 -0.00142 -0.00143 0.55375 D20 -1.55776 -0.00022 0.00000 -0.00080 -0.00080 -1.55856 D21 2.70940 -0.00022 0.00000 -0.00078 -0.00078 2.70862 D22 2.70881 -0.00026 0.00000 -0.00095 -0.00095 2.70786 D23 0.59588 -0.00009 0.00000 -0.00033 -0.00033 0.59555 D24 -1.42015 -0.00008 0.00000 -0.00030 -0.00030 -1.42045 D25 -1.57380 -0.00001 0.00000 -0.00002 -0.00002 -1.57382 D26 2.59645 0.00017 0.00000 0.00060 0.00060 2.59706 D27 0.58042 0.00017 0.00000 0.00063 0.00063 0.58105 D28 -0.01484 0.00009 0.00000 0.00034 0.00034 -0.01450 D29 3.12618 -0.00021 0.00000 -0.00077 -0.00077 3.12540 D30 3.13795 0.00050 0.00000 0.00180 0.00179 3.13975 D31 -0.00422 0.00019 0.00000 0.00069 0.00068 -0.00354 D32 2.49299 -0.00034 0.00000 -0.00121 -0.00121 2.49178 D33 -1.66734 -0.00019 0.00000 -0.00067 -0.00067 -1.66801 D34 0.35180 -0.00022 0.00000 -0.00080 -0.00080 0.35099 D35 -0.65908 -0.00072 0.00000 -0.00260 -0.00260 -0.66168 D36 1.46377 -0.00057 0.00000 -0.00206 -0.00207 1.46171 D37 -2.80028 -0.00061 0.00000 -0.00219 -0.00219 -2.80247 D38 0.72966 0.00050 0.00000 0.00181 0.00181 0.73147 D39 -1.37895 0.00023 0.00000 0.00082 0.00082 -1.37813 D40 2.87195 0.00025 0.00000 0.00088 0.00088 2.87284 D41 -2.41248 0.00021 0.00000 0.00077 0.00077 -2.41171 D42 1.76210 -0.00006 0.00000 -0.00022 -0.00022 1.76187 D43 -0.27019 -0.00004 0.00000 -0.00016 -0.00016 -0.27034 Item Value Threshold Converged? Maximum Force 0.013889 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.033760 0.001800 NO RMS Displacement 0.008181 0.001200 NO Predicted change in Energy=-5.379829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681123 -1.280342 -0.079723 2 1 0 1.065665 -1.493443 -1.096192 3 1 0 1.004323 -2.129009 0.551430 4 6 0 -0.854906 -1.230360 -0.128487 5 1 0 -1.271771 -1.966679 0.583866 6 1 0 -1.186267 -1.560875 -1.132329 7 6 0 -0.612498 1.287361 -0.287425 8 1 0 -1.124705 2.148922 -0.699871 9 6 0 0.701585 1.224926 -0.163680 10 1 0 1.363708 2.023047 -0.476594 11 6 0 1.340910 0.009026 0.435217 12 1 0 1.243710 0.061736 1.540410 13 6 0 -1.475868 0.148140 0.162544 14 1 0 -1.653986 0.252518 1.253966 15 1 0 -2.473381 0.204253 -0.314265 16 1 0 2.426103 -0.016883 0.224393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107472 0.000000 3 H 1.105915 1.767022 0.000000 4 C 1.537615 2.166624 2.174072 0.000000 5 H 2.173753 2.917216 2.282105 1.106069 0.000000 6 H 2.161902 2.253231 2.820727 1.107582 1.765591 7 C 2.882654 3.347119 3.871611 2.534353 3.432574 8 H 3.924977 4.268678 4.939555 3.437850 4.313673 9 C 2.506758 2.896836 3.442660 2.907289 3.826134 10 H 3.396441 3.583076 4.292501 3.953238 4.897779 11 C 1.537189 2.162957 2.167484 2.583689 3.278964 12 H 2.177730 3.066260 2.415523 2.976394 3.370028 13 C 2.598435 3.276981 3.389394 1.539661 2.166017 14 H 3.095338 3.996013 3.637558 2.179136 2.349459 15 H 3.494270 4.002302 4.276442 2.170734 2.638836 16 H 2.175723 2.403115 2.567000 3.515973 4.195854 6 7 8 9 10 6 H 0.000000 7 C 3.025809 0.000000 8 H 3.735425 1.083861 0.000000 9 C 3.501849 1.321372 2.115799 0.000000 10 H 4.447118 2.117170 2.501579 1.083199 0.000000 11 C 3.362797 2.443800 3.456420 1.498608 2.210928 12 H 3.959947 2.879001 3.870994 2.133268 2.815927 13 C 2.163630 1.498568 2.206853 2.450957 3.462220 14 H 3.033407 2.128729 2.773799 2.916164 3.903344 15 H 2.332716 2.153307 2.397781 3.338391 4.249426 16 H 4.156178 3.346058 4.260658 2.160243 2.404450 11 12 13 14 15 11 C 0.000000 12 H 1.110711 0.000000 13 C 2.833363 3.049932 0.000000 14 H 3.114328 2.918063 1.110776 0.000000 15 H 3.892127 4.156549 1.107035 1.770053 0.000000 16 H 1.105785 1.770913 3.905949 4.216601 4.933963 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 0.642100 -1.276737 -0.206030 2 1 0 0.935454 -1.449673 -1.259847 3 1 0 0.963202 -2.176968 0.350320 4 6 0 -0.887804 -1.142867 -0.130307 5 1 0 -1.290805 -1.896771 0.571553 6 1 0 -1.312868 -1.395759 -1.121318 7 6 0 -0.514412 1.363509 -0.170305 8 1 0 -1.006306 2.273711 -0.493301 9 6 0 0.799538 1.224541 -0.154513 10 1 0 1.480578 2.003586 -0.474816 11 6 0 1.411852 -0.056581 0.324679 12 1 0 1.402096 -0.063939 1.435322 13 6 0 -1.404902 0.247003 0.283730 14 1 0 -1.493297 0.296237 1.389888 15 1 0 -2.430909 0.383715 -0.108885 16 1 0 2.474617 -0.127350 0.027554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6374795 4.6044531 2.5794348 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 146.5868116228 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.000375 0.000009 0.022903 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.138328857562E-02 A.U. after 11 cycles NFock= 10 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 0.000922457 -0.000765498 0.000141309 2 1 0.000115679 0.000152516 -0.000218928 3 1 0.000171475 -0.000212287 -0.000105114 4 6 -0.001010437 -0.000598506 -0.000252579 5 1 -0.000167309 0.000004135 0.000136593 6 1 -0.000091295 -0.000135761 -0.000138980 7 6 -0.020375930 0.001498252 -0.002447968 8 1 -0.001539816 0.000885824 -0.000898608 9 6 0.020538920 -0.000250398 0.001807999 10 1 0.001716290 0.000970462 -0.000028563 11 6 0.001928651 -0.000943445 0.001014764 12 1 0.000113745 0.000013380 0.000172241 13 6 -0.002367625 -0.000591020 0.000337945 14 1 0.000165663 -0.000099121 0.000220500 15 1 -0.000335381 0.000114386 0.000259110 16 1 0.000214912 -0.000042918 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.020538920 RMS 0.004261472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022399260 RMS 0.002518078 Search for a local minimum. Step number 82 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 10 11 12 13 14 15 82 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814045 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09282 0.00021 0.00000 0.00047 0.00047 2.09329 R2 2.08988 0.00015 0.00000 0.00034 0.00034 2.09022 R3 2.90567 0.00348 0.00000 0.00778 0.00777 2.91345 R4 2.90487 0.00171 0.00000 0.00381 0.00381 2.90868 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09303 0.00019 0.00000 0.00043 0.00043 2.09346 R7 2.90954 0.00167 0.00000 0.00372 0.00372 2.91326 R8 2.04820 0.00177 0.00000 0.00396 0.00396 2.05216 R9 2.49703 0.02240 0.00000 0.05000 0.05000 2.54703 R10 2.83188 0.00158 0.00000 0.00353 0.00354 2.83542 R11 2.04695 0.00177 0.00000 0.00396 0.00396 2.05091 R12 2.83196 0.00159 0.00000 0.00354 0.00354 2.83550 R13 2.09894 0.00016 0.00000 0.00036 0.00036 2.09930 R14 2.08963 0.00021 0.00000 0.00047 0.00047 2.09010 R15 2.09906 0.00018 0.00000 0.00040 0.00040 2.09947 R16 2.09199 0.00020 0.00000 0.00044 0.00044 2.09243 A1 1.84905 0.00027 0.00000 0.00061 0.00061 1.84965 A2 1.90077 -0.00025 0.00000 -0.00056 -0.00056 1.90021 A3 1.89634 -0.00060 0.00000 -0.00135 -0.00135 1.89499 A4 1.91239 -0.00085 0.00000 -0.00189 -0.00189 1.91050 A5 1.90398 -0.00069 0.00000 -0.00153 -0.00153 1.90245 A6 1.99559 0.00200 0.00000 0.00446 0.00446 2.00005 A7 1.91180 -0.00101 0.00000 -0.00225 -0.00225 1.90955 A8 1.89432 -0.00023 0.00000 -0.00051 -0.00051 1.89381 A9 2.01087 0.00222 0.00000 0.00497 0.00496 2.01583 A10 1.84659 0.00031 0.00000 0.00069 0.00069 1.84728 A11 1.89894 -0.00064 0.00000 -0.00143 -0.00143 1.89751 A12 1.89424 -0.00079 0.00000 -0.00177 -0.00177 1.89247 A13 2.14500 0.00167 0.00000 0.00373 0.00372 2.14872 A14 2.03340 -0.00002 0.00000 -0.00006 -0.00006 2.03335 A15 2.10472 -0.00164 0.00000 -0.00366 -0.00365 2.10106 A16 2.14841 0.00165 0.00000 0.00369 0.00369 2.15210 A17 2.09442 -0.00162 0.00000 -0.00361 -0.00360 2.09081 A18 2.04035 -0.00004 0.00000 -0.00008 -0.00008 2.04027 A19 1.94289 -0.00042 0.00000 -0.00095 -0.00095 1.94194 A20 1.91300 -0.00034 0.00000 -0.00075 -0.00075 1.91225 A21 1.91527 0.00058 0.00000 0.00130 0.00130 1.91657 A22 1.89844 0.00051 0.00000 0.00114 0.00114 1.89958 A23 1.94066 -0.00021 0.00000 -0.00047 -0.00047 1.94018 A24 1.85116 -0.00011 0.00000 -0.00025 -0.00025 1.85091 A25 1.97308 -0.00055 0.00000 -0.00123 -0.00123 1.97184 A26 1.91191 -0.00034 0.00000 -0.00075 -0.00075 1.91115 A27 1.90432 0.00066 0.00000 0.00146 0.00146 1.90579 A28 1.89229 0.00057 0.00000 0.00127 0.00127 1.89356 A29 1.92973 -0.00019 0.00000 -0.00042 -0.00042 1.92930 A30 1.84830 -0.00013 0.00000 -0.00029 -0.00029 1.84801 D1 2.14667 -0.00017 0.00000 -0.00038 -0.00038 2.14630 D2 0.13830 0.00013 0.00000 0.00029 0.00029 0.13859 D3 -1.98922 -0.00020 0.00000 -0.00044 -0.00044 -1.98967 D4 0.13149 0.00011 0.00000 0.00024 0.00024 0.13173 D5 -1.87688 0.00041 0.00000 0.00091 0.00091 -1.87598 D6 2.27878 0.00008 0.00000 0.00018 0.00018 2.27895 D7 -2.01187 0.00023 0.00000 0.00051 0.00051 -2.01136 D8 2.26294 0.00053 0.00000 0.00117 0.00117 2.26411 D9 0.13542 0.00020 0.00000 0.00045 0.00045 0.13586 D10 1.36678 -0.00006 0.00000 -0.00013 -0.00013 1.36666 D11 -2.81536 0.00009 0.00000 0.00019 0.00019 -2.81517 D12 -0.78911 0.00009 0.00000 0.00021 0.00021 -0.78890 D13 -2.90819 -0.00043 0.00000 -0.00095 -0.00095 -2.90914 D14 -0.80716 -0.00028 0.00000 -0.00063 -0.00063 -0.80779 D15 1.21910 -0.00028 0.00000 -0.00061 -0.00061 1.21848 D16 -0.76028 -0.00064 0.00000 -0.00143 -0.00143 -0.76171 D17 1.34076 -0.00050 0.00000 -0.00111 -0.00111 1.33965 D18 -2.91618 -0.00049 0.00000 -0.00109 -0.00109 -2.91727 D19 0.55375 0.00073 0.00000 0.00162 0.00162 0.55537 D20 -1.55856 0.00061 0.00000 0.00136 0.00136 -1.55720 D21 2.70862 0.00058 0.00000 0.00130 0.00130 2.70992 D22 2.70786 0.00049 0.00000 0.00109 0.00109 2.70895 D23 0.59555 0.00037 0.00000 0.00082 0.00082 0.59638 D24 -1.42045 0.00034 0.00000 0.00077 0.00077 -1.41969 D25 -1.57382 0.00010 0.00000 0.00022 0.00022 -1.57360 D26 2.59706 -0.00002 0.00000 -0.00005 -0.00004 2.59701 D27 0.58105 -0.00005 0.00000 -0.00010 -0.00010 0.58095 D28 -0.01450 0.00009 0.00000 0.00020 0.00020 -0.01429 D29 3.12540 0.00063 0.00000 0.00141 0.00141 3.12681 D30 3.13975 -0.00040 0.00000 -0.00090 -0.00090 3.13885 D31 -0.00354 0.00014 0.00000 0.00030 0.00031 -0.00323 D32 2.49178 0.00027 0.00000 0.00060 0.00060 2.49238 D33 -1.66801 -0.00012 0.00000 -0.00027 -0.00027 -1.66828 D34 0.35099 -0.00005 0.00000 -0.00011 -0.00011 0.35088 D35 -0.66168 0.00074 0.00000 0.00166 0.00166 -0.66002 D36 1.46171 0.00036 0.00000 0.00080 0.00080 1.46250 D37 -2.80247 0.00043 0.00000 0.00095 0.00095 -2.80152 D38 0.73147 -0.00099 0.00000 -0.00222 -0.00222 0.72925 D39 -1.37813 -0.00064 0.00000 -0.00143 -0.00143 -1.37956 D40 2.87284 -0.00069 0.00000 -0.00155 -0.00155 2.87129 D41 -2.41171 -0.00048 0.00000 -0.00108 -0.00108 -2.41279 D42 1.76187 -0.00013 0.00000 -0.00030 -0.00030 1.76157 D43 -0.27034 -0.00019 0.00000 -0.00042 -0.00042 -0.27076 Item Value Threshold Converged? Maximum Force 0.022399 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.033804 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-2.137994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683229 -1.279871 -0.079328 2 1 0 1.067433 -1.493268 -1.096135 3 1 0 1.004188 -2.129531 0.551949 4 6 0 -0.856890 -1.229440 -0.128534 5 1 0 -1.271808 -1.966629 0.584327 6 1 0 -1.187665 -1.560460 -1.132654 7 6 0 -0.625417 1.291352 -0.289703 8 1 0 -1.142064 2.152347 -0.703300 9 6 0 0.714966 1.227681 -0.163326 10 1 0 1.381597 2.024897 -0.476233 11 6 0 1.350187 0.007822 0.436584 12 1 0 1.253270 0.059779 1.542030 13 6 0 -1.485425 0.147894 0.162190 14 1 0 -1.663886 0.251138 1.253881 15 1 0 -2.483525 0.200450 -0.314332 16 1 0 2.435555 -0.021823 0.225844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107722 0.000000 3 H 1.106096 1.767771 0.000000 4 C 1.541729 2.169994 2.176426 0.000000 5 H 2.175832 2.918916 2.282048 1.106244 0.000000 6 H 2.165287 2.256394 2.822401 1.107811 1.766374 7 C 2.892749 3.357109 3.881550 2.536522 3.434558 8 H 3.937151 4.280971 4.951418 3.442117 4.317498 9 C 2.509159 2.897918 3.444727 2.917085 3.835346 10 H 3.400992 3.586149 4.296379 3.965151 4.908934 11 C 1.539205 2.163897 2.168250 2.592559 3.285597 12 H 2.179085 3.066986 2.415653 2.984232 3.376321 13 C 2.607662 3.285403 3.396579 1.541631 2.166804 14 H 3.103286 4.003202 3.644024 2.180465 2.349579 15 H 3.503556 4.011135 4.282919 2.173718 2.640470 16 H 2.178638 2.405106 2.568578 3.524786 4.201824 6 7 8 9 10 6 H 0.000000 7 C 3.026470 0.000000 8 H 3.737829 1.085956 0.000000 9 C 3.511884 1.347832 2.143628 0.000000 10 H 4.459460 2.144991 2.537059 1.085293 0.000000 11 C 3.370862 2.465350 3.479891 1.500484 2.214229 12 H 3.967023 2.898531 3.893325 2.135885 2.819848 13 C 2.164199 1.500438 2.210159 2.472573 3.485762 14 H 3.033847 2.131458 2.778030 2.936162 3.926127 15 H 2.334462 2.154818 2.400149 3.362789 4.277147 16 H 4.164210 3.370425 4.288320 2.161745 2.406824 11 12 13 14 15 11 C 0.000000 12 H 1.110902 0.000000 13 C 2.852298 3.067926 0.000000 14 H 3.132381 2.937592 1.110989 0.000000 15 H 3.911308 4.174866 1.107267 1.770218 0.000000 16 H 1.106035 1.771102 3.925167 4.235184 4.953640 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 0.699648 -1.247424 -0.206860 2 1 0 0.999825 -1.406713 -1.261170 3 1 0 1.057819 -2.134114 0.348966 4 6 0 -0.838757 -1.180452 -0.130993 5 1 0 -1.206196 -1.952825 0.570580 6 1 0 -1.251862 -1.451455 -1.122530 7 6 0 -0.586882 1.343231 -0.170136 8 1 0 -1.122852 2.230749 -0.493167 9 6 0 0.758313 1.260495 -0.154099 10 1 0 1.408912 2.068026 -0.474214 11 6 0 1.422313 0.003146 0.325099 12 1 0 1.413312 -0.006315 1.435925 13 6 0 -1.423959 0.183939 0.284462 14 1 0 -1.514638 0.227189 1.390899 15 1 0 -2.455639 0.272202 -0.107821 16 1 0 2.487258 -0.024356 0.027693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6006369 4.5730747 2.5587240 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 146.2608195245 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.000387 -0.000044 -0.021971 Ang= -2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.160100579836E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.000618328 0.000352585 0.000329916 2 1 -0.000161838 0.000242182 0.000024072 3 1 0.000002737 -0.000040509 -0.000233703 4 6 0.000546395 0.000314217 0.000003927 5 1 -0.000016133 0.000147139 0.000000526 6 1 0.000195637 -0.000055778 0.000090636 7 6 0.012642329 -0.001073496 0.001142626 8 1 0.000994818 -0.000771606 0.000049183 9 6 -0.012669049 0.000310147 -0.000852581 10 1 -0.001092933 -0.000421881 0.000410872 11 6 -0.001296789 0.000480589 -0.000500979 12 1 -0.000009752 0.000114890 -0.000117728 13 6 0.001242346 0.000497078 -0.000481048 14 1 0.000363306 -0.000012947 -0.000041935 15 1 0.000024624 0.000016336 0.000262768 16 1 -0.000147370 -0.000098944 -0.000086551 ------------------------------------------------------------------- Cartesian Forces: Max 0.012669049 RMS 0.002631637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013886546 RMS 0.001562173 Search for a local minimum. Step number 83 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 10 11 12 13 14 15 83 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817787 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09329 -0.00012 0.00000 -0.00045 -0.00045 2.09284 R2 2.09022 -0.00010 0.00000 -0.00037 -0.00037 2.08985 R3 2.91345 -0.00216 0.00000 -0.00777 -0.00778 2.90567 R4 2.90868 -0.00105 0.00000 -0.00378 -0.00378 2.90489 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09346 -0.00012 0.00000 -0.00045 -0.00045 2.09301 R7 2.91326 -0.00104 0.00000 -0.00374 -0.00374 2.90952 R8 2.05216 -0.00110 0.00000 -0.00397 -0.00397 2.04819 R9 2.54703 -0.01389 0.00000 -0.05000 -0.05000 2.49704 R10 2.83542 -0.00098 0.00000 -0.00353 -0.00353 2.83189 R11 2.05091 -0.00110 0.00000 -0.00396 -0.00396 2.04695 R12 2.83550 -0.00098 0.00000 -0.00352 -0.00352 2.83198 R13 2.09930 -0.00011 0.00000 -0.00040 -0.00040 2.09890 R14 2.09010 -0.00013 0.00000 -0.00045 -0.00045 2.08965 R15 2.09947 -0.00010 0.00000 -0.00036 -0.00036 2.09910 R16 2.09243 -0.00013 0.00000 -0.00048 -0.00048 2.09195 A1 1.84965 -0.00017 0.00000 -0.00060 -0.00060 1.84905 A2 1.90021 0.00014 0.00000 0.00051 0.00051 1.90071 A3 1.89499 0.00034 0.00000 0.00123 0.00122 1.89622 A4 1.91050 0.00054 0.00000 0.00193 0.00194 1.91244 A5 1.90245 0.00045 0.00000 0.00163 0.00163 1.90409 A6 2.00005 -0.00123 0.00000 -0.00444 -0.00445 1.99560 A7 1.90955 0.00064 0.00000 0.00230 0.00231 1.91186 A8 1.89381 0.00014 0.00000 0.00052 0.00052 1.89433 A9 2.01583 -0.00142 0.00000 -0.00510 -0.00510 2.01073 A10 1.84728 -0.00019 0.00000 -0.00067 -0.00067 1.84661 A11 1.89751 0.00039 0.00000 0.00140 0.00140 1.89890 A12 1.89247 0.00052 0.00000 0.00187 0.00187 1.89435 A13 2.14872 -0.00102 0.00000 -0.00367 -0.00368 2.14505 A14 2.03335 0.00004 0.00000 0.00013 0.00013 2.03347 A15 2.10106 0.00098 0.00000 0.00353 0.00353 2.10460 A16 2.15210 -0.00102 0.00000 -0.00368 -0.00368 2.14842 A17 2.09081 0.00100 0.00000 0.00360 0.00361 2.09442 A18 2.04027 0.00002 0.00000 0.00007 0.00007 2.04034 A19 1.94194 0.00024 0.00000 0.00088 0.00088 1.94282 A20 1.91225 0.00025 0.00000 0.00089 0.00089 1.91314 A21 1.91657 -0.00039 0.00000 -0.00141 -0.00141 1.91516 A22 1.89958 -0.00028 0.00000 -0.00102 -0.00102 1.89856 A23 1.94018 0.00011 0.00000 0.00039 0.00039 1.94057 A24 1.85091 0.00007 0.00000 0.00027 0.00027 1.85118 A25 1.97184 0.00032 0.00000 0.00116 0.00116 1.97301 A26 1.91115 0.00017 0.00000 0.00063 0.00063 1.91178 A27 1.90579 -0.00036 0.00000 -0.00131 -0.00131 1.90447 A28 1.89356 -0.00040 0.00000 -0.00144 -0.00144 1.89212 A29 1.92930 0.00017 0.00000 0.00062 0.00062 1.92992 A30 1.84801 0.00008 0.00000 0.00030 0.00030 1.84831 D1 2.14630 0.00029 0.00000 0.00103 0.00103 2.14733 D2 0.13859 0.00009 0.00000 0.00031 0.00031 0.13890 D3 -1.98967 0.00028 0.00000 0.00099 0.00099 -1.98868 D4 0.13173 0.00011 0.00000 0.00040 0.00040 0.13213 D5 -1.87598 -0.00009 0.00000 -0.00032 -0.00032 -1.87630 D6 2.27895 0.00010 0.00000 0.00037 0.00036 2.27932 D7 -2.01136 -0.00001 0.00000 -0.00005 -0.00005 -2.01141 D8 2.26411 -0.00021 0.00000 -0.00077 -0.00077 2.26334 D9 0.13586 -0.00002 0.00000 -0.00009 -0.00009 0.13577 D10 1.36666 -0.00010 0.00000 -0.00035 -0.00035 1.36631 D11 -2.81517 -0.00013 0.00000 -0.00048 -0.00048 -2.81565 D12 -0.78890 -0.00013 0.00000 -0.00045 -0.00045 -0.78935 D13 -2.90914 0.00013 0.00000 0.00047 0.00047 -2.90867 D14 -0.80779 0.00009 0.00000 0.00034 0.00034 -0.80745 D15 1.21848 0.00010 0.00000 0.00037 0.00037 1.21885 D16 -0.76171 0.00031 0.00000 0.00111 0.00111 -0.76061 D17 1.33965 0.00027 0.00000 0.00098 0.00098 1.34062 D18 -2.91727 0.00028 0.00000 0.00100 0.00100 -2.91627 D19 0.55537 -0.00040 0.00000 -0.00143 -0.00143 0.55394 D20 -1.55720 -0.00023 0.00000 -0.00082 -0.00082 -1.55802 D21 2.70992 -0.00022 0.00000 -0.00079 -0.00079 2.70913 D22 2.70895 -0.00026 0.00000 -0.00095 -0.00095 2.70800 D23 0.59638 -0.00009 0.00000 -0.00034 -0.00034 0.59604 D24 -1.41969 -0.00009 0.00000 -0.00031 -0.00031 -1.42000 D25 -1.57360 -0.00001 0.00000 -0.00003 -0.00003 -1.57363 D26 2.59701 0.00016 0.00000 0.00059 0.00059 2.59760 D27 0.58095 0.00017 0.00000 0.00061 0.00061 0.58156 D28 -0.01429 0.00009 0.00000 0.00033 0.00033 -0.01396 D29 3.12681 -0.00022 0.00000 -0.00078 -0.00078 3.12604 D30 3.13885 0.00049 0.00000 0.00177 0.00177 3.14062 D31 -0.00323 0.00018 0.00000 0.00066 0.00066 -0.00257 D32 2.49238 -0.00033 0.00000 -0.00120 -0.00120 2.49118 D33 -1.66828 -0.00018 0.00000 -0.00066 -0.00066 -1.66894 D34 0.35088 -0.00022 0.00000 -0.00079 -0.00079 0.35009 D35 -0.66002 -0.00072 0.00000 -0.00258 -0.00258 -0.66260 D36 1.46250 -0.00056 0.00000 -0.00203 -0.00203 1.46047 D37 -2.80152 -0.00060 0.00000 -0.00216 -0.00217 -2.80368 D38 0.72925 0.00051 0.00000 0.00183 0.00183 0.73108 D39 -1.37956 0.00023 0.00000 0.00084 0.00085 -1.37872 D40 2.87129 0.00025 0.00000 0.00091 0.00091 2.87220 D41 -2.41279 0.00022 0.00000 0.00079 0.00079 -2.41201 D42 1.76157 -0.00006 0.00000 -0.00020 -0.00020 1.76138 D43 -0.27076 -0.00004 0.00000 -0.00013 -0.00013 -0.27090 Item Value Threshold Converged? Maximum Force 0.013887 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.033761 0.001800 NO RMS Displacement 0.008180 0.001200 NO Predicted change in Energy=-5.418388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681055 -1.280275 -0.079806 2 1 0 1.065518 -1.492877 -1.096423 3 1 0 1.004411 -2.129176 0.550930 4 6 0 -0.854980 -1.230409 -0.128474 5 1 0 -1.271801 -1.966604 0.584034 6 1 0 -1.186392 -1.561078 -1.132239 7 6 0 -0.612465 1.287209 -0.287910 8 1 0 -1.124602 2.148528 -0.700926 9 6 0 0.701566 1.224962 -0.163489 10 1 0 1.363731 2.023231 -0.475932 11 6 0 1.340788 0.009011 0.435446 12 1 0 1.243604 0.061614 1.540626 13 6 0 -1.475820 0.148149 0.162505 14 1 0 -1.653260 0.252721 1.254041 15 1 0 -2.473594 0.204249 -0.313702 16 1 0 2.425984 -0.016918 0.224581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107484 0.000000 3 H 1.105903 1.767027 0.000000 4 C 1.537614 2.166593 2.174099 0.000000 5 H 2.173793 2.917432 2.282250 1.106070 0.000000 6 H 2.161903 2.253227 2.820534 1.107574 1.765598 7 C 2.882442 3.346371 3.871644 2.534291 3.432536 8 H 3.924649 4.267654 4.939493 3.437675 4.313594 9 C 2.506718 2.896459 3.442724 2.907388 3.826102 10 H 3.396485 3.582870 4.292556 3.953426 4.897789 11 C 1.537202 2.162883 2.167563 2.583711 3.278834 12 H 2.177826 3.066298 2.415837 2.976453 3.369866 13 C 2.598311 3.276624 3.389488 1.539654 2.165985 14 H 3.094875 3.995441 3.637446 2.179053 2.349430 15 H 3.494328 4.002275 4.276561 2.170821 2.638719 16 H 2.175660 2.402992 2.566906 3.515953 4.195723 6 7 8 9 10 6 H 0.000000 7 C 3.025727 0.000000 8 H 3.735107 1.083853 0.000000 9 C 3.502125 1.321375 2.115822 0.000000 10 H 4.447600 2.117176 2.501624 1.083198 0.000000 11 C 3.362954 2.443816 3.456447 1.498622 2.210932 12 H 3.960078 2.879344 3.871455 2.133352 2.815826 13 C 2.163698 1.498570 2.206894 2.450878 3.462164 14 H 3.033507 2.128622 2.774069 2.915450 3.902531 15 H 2.333083 2.153431 2.397903 3.338571 4.249715 16 H 4.156279 3.345978 4.260561 2.160204 2.404435 11 12 13 14 15 11 C 0.000000 12 H 1.110691 0.000000 13 C 2.833220 3.049913 0.000000 14 H 3.113490 2.917272 1.110797 0.000000 15 H 3.892153 4.156493 1.107011 1.770060 0.000000 16 H 1.105796 1.770922 3.905787 4.215771 4.934017 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 0.638289 -1.278516 -0.206229 2 1 0 0.930951 -1.451744 -1.260204 3 1 0 0.956928 -2.179931 0.349595 4 6 0 -0.891213 -1.140292 -0.130228 5 1 0 -1.296275 -1.892938 0.571796 6 1 0 -1.317188 -1.392042 -1.121131 7 6 0 -0.510427 1.364902 -0.170648 8 1 0 -0.999679 2.276347 -0.494125 9 6 0 0.803123 1.222238 -0.154331 10 1 0 1.486490 1.999419 -0.474199 11 6 0 1.411638 -0.060744 0.324764 12 1 0 1.401999 -0.068240 1.435388 13 6 0 -1.404069 0.251118 0.283884 14 1 0 -1.491496 0.300700 1.390125 15 1 0 -2.429933 0.390822 -0.107982 16 1 0 2.474155 -0.134628 0.027468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6377032 4.6043778 2.5795942 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 146.5878199420 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.000375 0.000010 0.023435 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.138577648400E-02 A.U. after 10 cycles NFock= 9 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 0.000924684 -0.000763076 0.000128341 2 1 0.000115680 0.000145955 -0.000217392 3 1 0.000171149 -0.000208581 -0.000099622 4 6 -0.001009998 -0.000598514 -0.000246421 5 1 -0.000164209 0.000000678 0.000134742 6 1 -0.000095043 -0.000132575 -0.000138934 7 6 -0.020377914 0.001504652 -0.002436939 8 1 -0.001540142 0.000887858 -0.000893815 9 6 0.020539912 -0.000250598 0.001810549 10 1 0.001717325 0.000964812 -0.000041109 11 6 0.001933862 -0.000940832 0.001009764 12 1 0.000106945 0.000010564 0.000172170 13 6 -0.002361955 -0.000595339 0.000342574 14 1 0.000154554 -0.000098542 0.000218272 15 1 -0.000331167 0.000113392 0.000249648 16 1 0.000216318 -0.000039854 0.000008171 ------------------------------------------------------------------- Cartesian Forces: Max 0.020539912 RMS 0.004261581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022401300 RMS 0.002518268 Search for a local minimum. Step number 84 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 10 11 12 13 14 15 84 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814073 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09284 0.00021 0.00000 0.00047 0.00047 2.09331 R2 2.08985 0.00015 0.00000 0.00034 0.00034 2.09020 R3 2.90567 0.00349 0.00000 0.00778 0.00778 2.91345 R4 2.90489 0.00171 0.00000 0.00381 0.00381 2.90870 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09301 0.00019 0.00000 0.00043 0.00043 2.09345 R7 2.90952 0.00167 0.00000 0.00372 0.00372 2.91324 R8 2.04819 0.00177 0.00000 0.00396 0.00396 2.05214 R9 2.49704 0.02240 0.00000 0.05000 0.05000 2.54704 R10 2.83189 0.00158 0.00000 0.00354 0.00354 2.83542 R11 2.04695 0.00177 0.00000 0.00396 0.00396 2.05090 R12 2.83198 0.00159 0.00000 0.00354 0.00354 2.83553 R13 2.09890 0.00016 0.00000 0.00036 0.00036 2.09926 R14 2.08965 0.00021 0.00000 0.00047 0.00047 2.09012 R15 2.09910 0.00018 0.00000 0.00040 0.00040 2.09951 R16 2.09195 0.00020 0.00000 0.00044 0.00044 2.09239 A1 1.84905 0.00027 0.00000 0.00061 0.00061 1.84966 A2 1.90071 -0.00025 0.00000 -0.00056 -0.00056 1.90015 A3 1.89622 -0.00060 0.00000 -0.00135 -0.00135 1.89487 A4 1.91244 -0.00085 0.00000 -0.00189 -0.00189 1.91055 A5 1.90409 -0.00069 0.00000 -0.00154 -0.00153 1.90255 A6 1.99560 0.00200 0.00000 0.00446 0.00446 2.00006 A7 1.91186 -0.00101 0.00000 -0.00225 -0.00225 1.90961 A8 1.89433 -0.00023 0.00000 -0.00051 -0.00051 1.89382 A9 2.01073 0.00223 0.00000 0.00497 0.00496 2.01569 A10 1.84661 0.00031 0.00000 0.00069 0.00069 1.84729 A11 1.89890 -0.00064 0.00000 -0.00143 -0.00143 1.89747 A12 1.89435 -0.00079 0.00000 -0.00177 -0.00177 1.89258 A13 2.14505 0.00167 0.00000 0.00372 0.00372 2.14877 A14 2.03347 -0.00003 0.00000 -0.00006 -0.00006 2.03341 A15 2.10460 -0.00164 0.00000 -0.00365 -0.00365 2.10095 A16 2.14842 0.00165 0.00000 0.00369 0.00369 2.15211 A17 2.09442 -0.00162 0.00000 -0.00361 -0.00361 2.09081 A18 2.04034 -0.00003 0.00000 -0.00008 -0.00008 2.04026 A19 1.94282 -0.00042 0.00000 -0.00095 -0.00094 1.94187 A20 1.91314 -0.00034 0.00000 -0.00076 -0.00076 1.91238 A21 1.91516 0.00058 0.00000 0.00130 0.00130 1.91646 A22 1.89856 0.00051 0.00000 0.00114 0.00114 1.89970 A23 1.94057 -0.00021 0.00000 -0.00047 -0.00047 1.94010 A24 1.85118 -0.00011 0.00000 -0.00025 -0.00025 1.85093 A25 1.97301 -0.00055 0.00000 -0.00123 -0.00123 1.97177 A26 1.91178 -0.00034 0.00000 -0.00075 -0.00075 1.91103 A27 1.90447 0.00066 0.00000 0.00146 0.00146 1.90594 A28 1.89212 0.00057 0.00000 0.00128 0.00128 1.89340 A29 1.92992 -0.00019 0.00000 -0.00043 -0.00043 1.92950 A30 1.84831 -0.00013 0.00000 -0.00029 -0.00029 1.84802 D1 2.14733 -0.00017 0.00000 -0.00039 -0.00038 2.14694 D2 0.13890 0.00012 0.00000 0.00028 0.00028 0.13917 D3 -1.98868 -0.00020 0.00000 -0.00045 -0.00045 -1.98912 D4 0.13213 0.00010 0.00000 0.00023 0.00023 0.13237 D5 -1.87630 0.00040 0.00000 0.00090 0.00090 -1.87540 D6 2.27932 0.00008 0.00000 0.00017 0.00017 2.27949 D7 -2.01141 0.00023 0.00000 0.00050 0.00051 -2.01091 D8 2.26334 0.00052 0.00000 0.00117 0.00117 2.26451 D9 0.13577 0.00020 0.00000 0.00044 0.00044 0.13621 D10 1.36631 -0.00005 0.00000 -0.00012 -0.00012 1.36619 D11 -2.81565 0.00009 0.00000 0.00019 0.00019 -2.81545 D12 -0.78935 0.00009 0.00000 0.00021 0.00021 -0.78914 D13 -2.90867 -0.00042 0.00000 -0.00095 -0.00095 -2.90962 D14 -0.80745 -0.00028 0.00000 -0.00063 -0.00063 -0.80807 D15 1.21885 -0.00028 0.00000 -0.00062 -0.00061 1.21823 D16 -0.76061 -0.00064 0.00000 -0.00143 -0.00143 -0.76203 D17 1.34062 -0.00050 0.00000 -0.00111 -0.00111 1.33951 D18 -2.91627 -0.00049 0.00000 -0.00110 -0.00110 -2.91737 D19 0.55394 0.00073 0.00000 0.00162 0.00162 0.55556 D20 -1.55802 0.00060 0.00000 0.00135 0.00135 -1.55667 D21 2.70913 0.00058 0.00000 0.00129 0.00129 2.71042 D22 2.70800 0.00049 0.00000 0.00109 0.00109 2.70909 D23 0.59604 0.00037 0.00000 0.00082 0.00082 0.59685 D24 -1.42000 0.00034 0.00000 0.00076 0.00076 -1.41924 D25 -1.57363 0.00010 0.00000 0.00022 0.00022 -1.57341 D26 2.59760 -0.00002 0.00000 -0.00005 -0.00005 2.59754 D27 0.58156 -0.00005 0.00000 -0.00011 -0.00011 0.58145 D28 -0.01396 0.00009 0.00000 0.00020 0.00020 -0.01376 D29 3.12604 0.00063 0.00000 0.00140 0.00140 3.12744 D30 3.14062 -0.00041 0.00000 -0.00092 -0.00092 3.13970 D31 -0.00257 0.00013 0.00000 0.00029 0.00029 -0.00228 D32 2.49118 0.00027 0.00000 0.00060 0.00060 2.49178 D33 -1.66894 -0.00012 0.00000 -0.00026 -0.00026 -1.66920 D34 0.35009 -0.00005 0.00000 -0.00010 -0.00010 0.34999 D35 -0.66260 0.00075 0.00000 0.00168 0.00167 -0.66092 D36 1.46047 0.00037 0.00000 0.00082 0.00082 1.46129 D37 -2.80368 0.00044 0.00000 0.00097 0.00097 -2.80271 D38 0.73108 -0.00099 0.00000 -0.00221 -0.00221 0.72888 D39 -1.37872 -0.00064 0.00000 -0.00142 -0.00142 -1.38014 D40 2.87220 -0.00069 0.00000 -0.00153 -0.00153 2.87066 D41 -2.41201 -0.00048 0.00000 -0.00107 -0.00107 -2.41308 D42 1.76138 -0.00013 0.00000 -0.00029 -0.00029 1.76109 D43 -0.27090 -0.00018 0.00000 -0.00040 -0.00040 -0.27130 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.033806 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-2.133127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683162 -1.279804 -0.079411 2 1 0 1.067289 -1.492708 -1.096364 3 1 0 1.004276 -2.129696 0.551454 4 6 0 -0.856963 -1.229488 -0.128521 5 1 0 -1.271838 -1.966557 0.584491 6 1 0 -1.187791 -1.560661 -1.132566 7 6 0 -0.625383 1.291199 -0.290185 8 1 0 -1.141960 2.151953 -0.704351 9 6 0 0.714949 1.227719 -0.163133 10 1 0 1.381621 2.025080 -0.475577 11 6 0 1.350066 0.007809 0.436813 12 1 0 1.253161 0.059659 1.542245 13 6 0 -1.485376 0.147902 0.162152 14 1 0 -1.663171 0.251340 1.253955 15 1 0 -2.483735 0.200447 -0.313775 16 1 0 2.435438 -0.021856 0.226036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107734 0.000000 3 H 1.106084 1.767775 0.000000 4 C 1.541729 2.169965 2.176454 0.000000 5 H 2.175872 2.919130 2.282191 1.106245 0.000000 6 H 2.165290 2.256393 2.822212 1.107804 1.766381 7 C 2.892537 3.356367 3.881580 2.536460 3.434521 8 H 3.936823 4.279954 4.951353 3.441940 4.317419 9 C 2.509122 2.897549 3.444791 2.917186 3.835318 10 H 3.401037 3.585947 4.296435 3.965340 4.908946 11 C 1.539220 2.163827 2.168327 2.592583 3.285470 12 H 2.179181 3.067026 2.415965 2.984289 3.376160 13 C 2.607538 3.285051 3.396672 1.541622 2.166773 14 H 3.102828 4.002638 3.643914 2.180381 2.349551 15 H 3.503614 4.011108 4.283038 2.173804 2.640357 16 H 2.178578 2.404991 2.568484 3.524768 4.201695 6 7 8 9 10 6 H 0.000000 7 C 3.026386 0.000000 8 H 3.737508 1.085948 0.000000 9 C 3.512162 1.347835 2.143650 0.000000 10 H 4.459938 2.144998 2.537104 1.085291 0.000000 11 C 3.371019 2.465363 3.479914 1.500497 2.214234 12 H 3.967152 2.898865 3.893777 2.135967 2.819751 13 C 2.164264 1.500441 2.210199 2.472498 3.485709 14 H 3.033944 2.131356 2.778300 2.935457 3.925327 15 H 2.334821 2.154941 2.400268 3.362969 4.277434 16 H 4.164314 3.370345 4.288222 2.161707 2.406811 11 12 13 14 15 11 C 0.000000 12 H 1.110883 0.000000 13 C 2.852157 3.067903 0.000000 14 H 3.131553 2.936808 1.111010 0.000000 15 H 3.911333 4.174809 1.107243 1.770224 0.000000 16 H 1.106046 1.771110 3.925008 4.234365 4.953694 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 0.697337 -1.248584 -0.207059 2 1 0 0.997020 -1.407860 -1.261524 3 1 0 1.054102 -2.136151 0.348247 4 6 0 -0.840937 -1.178979 -0.130915 5 1 0 -1.209619 -1.950613 0.570819 6 1 0 -1.254695 -1.449349 -1.122345 7 6 0 -0.584477 1.344173 -0.170476 8 1 0 -1.118873 2.232455 -0.493986 9 6 0 0.760574 1.259178 -0.153918 10 1 0 1.412661 2.065675 -0.473608 11 6 0 1.422276 0.000566 0.325183 12 1 0 1.413400 -0.009038 1.435989 13 6 0 -1.423525 0.186497 0.284617 14 1 0 -1.513317 0.230037 1.391137 15 1 0 -2.455303 0.276587 -0.106925 16 1 0 2.487135 -0.028849 0.027610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6007925 4.5730601 2.5588795 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 146.2617948089 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 -0.000387 -0.000043 -0.022538 Ang= -2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.160356032950E-02 A.U. after 11 cycles NFock= 10 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 -0.000616191 0.000355656 0.000317620 2 1 -0.000161826 0.000235851 0.000025867 3 1 0.000002288 -0.000036756 -0.000228300 4 6 0.000547696 0.000314056 0.000009859 5 1 -0.000013140 0.000143782 -0.000001295 6 1 0.000192167 -0.000052748 0.000090640 7 6 0.012637932 -0.001062678 0.001170257 8 1 0.000994126 -0.000768761 0.000055568 9 6 -0.012666934 0.000304595 -0.000866375 10 1 -0.001092059 -0.000427906 0.000397321 11 6 -0.001291568 0.000481965 -0.000507042 12 1 -0.000016393 0.000112030 -0.000117819 13 6 0.001248603 0.000493842 -0.000476337 14 1 0.000352490 -0.000012231 -0.000044366 15 1 0.000028876 0.000015317 0.000253279 16 1 -0.000146067 -0.000096015 -0.000078876 ------------------------------------------------------------------- Cartesian Forces: Max 0.012666934 RMS 0.002631062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013883876 RMS 0.001561773 Search for a local minimum. Step number 85 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 10 11 12 13 14 15 85 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817728 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09331 -0.00013 0.00000 -0.00045 -0.00045 2.09286 R2 2.09020 -0.00010 0.00000 -0.00036 -0.00036 2.08983 R3 2.91345 -0.00216 0.00000 -0.00777 -0.00778 2.90567 R4 2.90870 -0.00105 0.00000 -0.00379 -0.00379 2.90491 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09345 -0.00012 0.00000 -0.00045 -0.00045 2.09300 R7 2.91324 -0.00104 0.00000 -0.00373 -0.00373 2.90951 R8 2.05214 -0.00110 0.00000 -0.00397 -0.00397 2.04817 R9 2.54704 -0.01388 0.00000 -0.05000 -0.05000 2.49704 R10 2.83542 -0.00098 0.00000 -0.00353 -0.00353 2.83189 R11 2.05090 -0.00110 0.00000 -0.00396 -0.00396 2.04694 R12 2.83553 -0.00098 0.00000 -0.00352 -0.00352 2.83201 R13 2.09926 -0.00011 0.00000 -0.00040 -0.00040 2.09887 R14 2.09012 -0.00013 0.00000 -0.00045 -0.00045 2.08967 R15 2.09951 -0.00010 0.00000 -0.00036 -0.00036 2.09914 R16 2.09239 -0.00013 0.00000 -0.00048 -0.00048 2.09190 A1 1.84966 -0.00017 0.00000 -0.00060 -0.00060 1.84906 A2 1.90015 0.00014 0.00000 0.00051 0.00051 1.90067 A3 1.89487 0.00034 0.00000 0.00123 0.00123 1.89610 A4 1.91055 0.00054 0.00000 0.00193 0.00193 1.91249 A5 1.90255 0.00045 0.00000 0.00163 0.00163 1.90418 A6 2.00006 -0.00123 0.00000 -0.00444 -0.00445 1.99562 A7 1.90961 0.00064 0.00000 0.00230 0.00231 1.91191 A8 1.89382 0.00014 0.00000 0.00052 0.00052 1.89434 A9 2.01569 -0.00142 0.00000 -0.00510 -0.00510 2.01059 A10 1.84729 -0.00019 0.00000 -0.00067 -0.00067 1.84662 A11 1.89747 0.00039 0.00000 0.00140 0.00140 1.89887 A12 1.89258 0.00052 0.00000 0.00187 0.00187 1.89445 A13 2.14877 -0.00102 0.00000 -0.00367 -0.00368 2.14509 A14 2.03341 0.00004 0.00000 0.00013 0.00013 2.03354 A15 2.10095 0.00098 0.00000 0.00353 0.00353 2.10448 A16 2.15211 -0.00102 0.00000 -0.00368 -0.00368 2.14843 A17 2.09081 0.00100 0.00000 0.00360 0.00361 2.09442 A18 2.04026 0.00002 0.00000 0.00007 0.00007 2.04034 A19 1.94187 0.00024 0.00000 0.00088 0.00087 1.94275 A20 1.91238 0.00025 0.00000 0.00088 0.00088 1.91327 A21 1.91646 -0.00039 0.00000 -0.00141 -0.00141 1.91506 A22 1.89970 -0.00028 0.00000 -0.00102 -0.00102 1.89867 A23 1.94010 0.00011 0.00000 0.00039 0.00039 1.94050 A24 1.85093 0.00007 0.00000 0.00027 0.00027 1.85120 A25 1.97177 0.00032 0.00000 0.00117 0.00117 1.97294 A26 1.91103 0.00018 0.00000 0.00063 0.00063 1.91166 A27 1.90594 -0.00037 0.00000 -0.00132 -0.00132 1.90462 A28 1.89340 -0.00040 0.00000 -0.00143 -0.00144 1.89197 A29 1.92950 0.00017 0.00000 0.00061 0.00061 1.93011 A30 1.84802 0.00008 0.00000 0.00030 0.00030 1.84832 D1 2.14694 0.00028 0.00000 0.00101 0.00101 2.14795 D2 0.13917 0.00008 0.00000 0.00029 0.00029 0.13947 D3 -1.98912 0.00027 0.00000 0.00098 0.00098 -1.98815 D4 0.13237 0.00011 0.00000 0.00039 0.00039 0.13275 D5 -1.87540 -0.00009 0.00000 -0.00033 -0.00033 -1.87573 D6 2.27949 0.00010 0.00000 0.00035 0.00035 2.27984 D7 -2.01091 -0.00002 0.00000 -0.00006 -0.00006 -2.01097 D8 2.26451 -0.00022 0.00000 -0.00078 -0.00078 2.26374 D9 0.13621 -0.00003 0.00000 -0.00009 -0.00010 0.13612 D10 1.36619 -0.00009 0.00000 -0.00034 -0.00034 1.36584 D11 -2.81545 -0.00013 0.00000 -0.00048 -0.00048 -2.81593 D12 -0.78914 -0.00013 0.00000 -0.00045 -0.00045 -0.78960 D13 -2.90962 0.00013 0.00000 0.00048 0.00048 -2.90914 D14 -0.80807 0.00009 0.00000 0.00034 0.00034 -0.80773 D15 1.21823 0.00010 0.00000 0.00036 0.00037 1.21860 D16 -0.76203 0.00031 0.00000 0.00111 0.00111 -0.76093 D17 1.33951 0.00027 0.00000 0.00097 0.00097 1.34048 D18 -2.91737 0.00028 0.00000 0.00099 0.00099 -2.91637 D19 0.55556 -0.00040 0.00000 -0.00144 -0.00144 0.55412 D20 -1.55667 -0.00023 0.00000 -0.00083 -0.00083 -1.55751 D21 2.71042 -0.00022 0.00000 -0.00080 -0.00081 2.70961 D22 2.70909 -0.00027 0.00000 -0.00096 -0.00096 2.70813 D23 0.59685 -0.00010 0.00000 -0.00035 -0.00035 0.59650 D24 -1.41924 -0.00009 0.00000 -0.00033 -0.00033 -1.41957 D25 -1.57341 -0.00001 0.00000 -0.00003 -0.00003 -1.57344 D26 2.59754 0.00016 0.00000 0.00057 0.00057 2.59812 D27 0.58145 0.00017 0.00000 0.00060 0.00060 0.58205 D28 -0.01376 0.00009 0.00000 0.00033 0.00033 -0.01343 D29 3.12744 -0.00022 0.00000 -0.00079 -0.00078 3.12666 D30 3.13970 0.00048 0.00000 0.00175 0.00174 3.14145 D31 -0.00228 0.00018 0.00000 0.00063 0.00063 -0.00165 D32 2.49178 -0.00033 0.00000 -0.00120 -0.00120 2.49058 D33 -1.66920 -0.00018 0.00000 -0.00065 -0.00065 -1.66985 D34 0.34999 -0.00022 0.00000 -0.00078 -0.00078 0.34921 D35 -0.66092 -0.00071 0.00000 -0.00256 -0.00256 -0.66348 D36 1.46129 -0.00056 0.00000 -0.00200 -0.00201 1.45928 D37 -2.80271 -0.00059 0.00000 -0.00214 -0.00214 -2.80485 D38 0.72888 0.00051 0.00000 0.00184 0.00184 0.73072 D39 -1.38014 0.00024 0.00000 0.00087 0.00087 -1.37927 D40 2.87066 0.00026 0.00000 0.00093 0.00093 2.87160 D41 -2.41308 0.00022 0.00000 0.00080 0.00080 -2.41228 D42 1.76109 -0.00005 0.00000 -0.00018 -0.00018 1.76091 D43 -0.27130 -0.00003 0.00000 -0.00011 -0.00011 -0.27141 Item Value Threshold Converged? Maximum Force 0.013884 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.033761 0.001800 NO RMS Displacement 0.008180 0.001200 NO Predicted change in Energy=-5.441569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680991 -1.280209 -0.079891 2 1 0 1.065376 -1.492327 -1.096650 3 1 0 1.004499 -2.129336 0.550442 4 6 0 -0.855050 -1.230455 -0.128460 5 1 0 -1.271827 -1.966533 0.584194 6 1 0 -1.186516 -1.561270 -1.132152 7 6 0 -0.612433 1.287063 -0.288374 8 1 0 -1.124501 2.148143 -0.701952 9 6 0 0.701548 1.224996 -0.163307 10 1 0 1.363755 2.023403 -0.475304 11 6 0 1.340670 0.008997 0.435669 12 1 0 1.243489 0.061495 1.540835 13 6 0 -1.475771 0.148159 0.162472 14 1 0 -1.652561 0.252914 1.254117 15 1 0 -2.473797 0.204249 -0.313153 16 1 0 2.425870 -0.016951 0.224777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107496 0.000000 3 H 1.105891 1.767031 0.000000 4 C 1.537613 2.166565 2.174124 0.000000 5 H 2.173832 2.917641 2.282390 1.106070 0.000000 6 H 2.161904 2.253226 2.820348 1.107568 1.765605 7 C 2.882237 3.345648 3.871674 2.534231 3.432500 8 H 3.924329 4.266659 4.939429 3.437502 4.313518 9 C 2.506678 2.896092 3.442784 2.907482 3.826072 10 H 3.396523 3.582662 4.292606 3.953604 4.897797 11 C 1.537215 2.162814 2.167637 2.583731 3.278706 12 H 2.177917 3.066336 2.416141 2.976499 3.369699 13 C 2.598191 3.276280 3.389579 1.539647 2.165955 14 H 3.094431 3.994891 3.637340 2.178973 2.349403 15 H 3.494383 4.002248 4.276676 2.170905 2.638609 16 H 2.175602 2.402883 2.566812 3.515935 4.195594 6 7 8 9 10 6 H 0.000000 7 C 3.025646 0.000000 8 H 3.734791 1.083845 0.000000 9 C 3.502389 1.321378 2.115844 0.000000 10 H 4.448057 2.117182 2.501669 1.083196 0.000000 11 C 3.363104 2.443829 3.456472 1.498634 2.210936 12 H 3.960196 2.879664 3.871895 2.133433 2.815735 13 C 2.163763 1.498572 2.206934 2.450802 3.462110 14 H 3.033602 2.128522 2.774337 2.914767 3.901755 15 H 2.333433 2.153550 2.398018 3.338742 4.249991 16 H 4.156382 3.345902 4.260469 2.160169 2.404423 11 12 13 14 15 11 C 0.000000 12 H 1.110672 0.000000 13 C 2.833080 3.049880 0.000000 14 H 3.112681 2.916496 1.110818 0.000000 15 H 3.892174 4.156425 1.106988 1.770066 0.000000 16 H 1.105807 1.770929 3.905630 4.214969 4.934069 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 0.634617 -1.280216 -0.206425 2 1 0 0.926613 -1.453720 -1.260550 3 1 0 0.950883 -2.182765 0.348891 4 6 0 -0.894486 -1.137804 -0.130154 5 1 0 -1.301527 -1.889236 0.572027 6 1 0 -1.321337 -1.388448 -1.120952 7 6 0 -0.506587 1.366232 -0.170977 8 1 0 -0.993295 2.278861 -0.494930 9 6 0 0.806568 1.220010 -0.154158 10 1 0 1.492170 1.995388 -0.473615 11 6 0 1.411418 -0.064751 0.324850 12 1 0 1.401878 -0.072380 1.435455 13 6 0 -1.403255 0.255076 0.284034 14 1 0 -1.489750 0.304986 1.390354 15 1 0 -2.428973 0.397660 -0.107112 16 1 0 2.473691 -0.141631 0.027403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6379218 4.6043047 2.5797514 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 146.5888116194 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.000376 0.000011 0.023948 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.138808079114E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 0.000926837 -0.000760879 0.000116196 2 1 0.000115699 0.000139781 -0.000215949 3 1 0.000170802 -0.000205080 -0.000094414 4 6 -0.001009547 -0.000598473 -0.000240765 5 1 -0.000161275 -0.000002557 0.000133043 6 1 -0.000098580 -0.000129586 -0.000138880 7 6 -0.020379733 0.001510421 -0.002427258 8 1 -0.001540490 0.000890040 -0.000888694 9 6 0.020540834 -0.000250768 0.001813025 10 1 0.001718327 0.000959416 -0.000053102 11 6 0.001938782 -0.000938290 0.001005323 12 1 0.000100517 0.000007883 0.000172103 13 6 -0.002356658 -0.000599439 0.000347074 14 1 0.000143997 -0.000097900 0.000216161 15 1 -0.000327146 0.000112355 0.000240601 16 1 0.000217634 -0.000036923 0.000015534 ------------------------------------------------------------------- Cartesian Forces: Max 0.020540834 RMS 0.004261690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022403217 RMS 0.002518449 Search for a local minimum. Step number 86 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 10 11 12 13 14 15 86 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814100 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09286 0.00021 0.00000 0.00047 0.00047 2.09334 R2 2.08983 0.00015 0.00000 0.00034 0.00034 2.09017 R3 2.90567 0.00349 0.00000 0.00778 0.00778 2.91345 R4 2.90491 0.00171 0.00000 0.00382 0.00382 2.90873 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09300 0.00019 0.00000 0.00043 0.00043 2.09343 R7 2.90951 0.00167 0.00000 0.00372 0.00372 2.91323 R8 2.04817 0.00177 0.00000 0.00396 0.00396 2.05213 R9 2.49704 0.02240 0.00000 0.05000 0.05000 2.54705 R10 2.83189 0.00159 0.00000 0.00354 0.00354 2.83543 R11 2.04694 0.00177 0.00000 0.00396 0.00396 2.05090 R12 2.83201 0.00159 0.00000 0.00354 0.00354 2.83555 R13 2.09887 0.00016 0.00000 0.00036 0.00036 2.09923 R14 2.08967 0.00021 0.00000 0.00047 0.00047 2.09014 R15 2.09914 0.00018 0.00000 0.00040 0.00040 2.09954 R16 2.09190 0.00020 0.00000 0.00044 0.00044 2.09234 A1 1.84906 0.00027 0.00000 0.00061 0.00061 1.84967 A2 1.90067 -0.00025 0.00000 -0.00056 -0.00056 1.90011 A3 1.89610 -0.00060 0.00000 -0.00134 -0.00134 1.89475 A4 1.91249 -0.00085 0.00000 -0.00189 -0.00189 1.91060 A5 1.90418 -0.00069 0.00000 -0.00154 -0.00154 1.90265 A6 1.99562 0.00200 0.00000 0.00446 0.00446 2.00008 A7 1.91191 -0.00101 0.00000 -0.00226 -0.00225 1.90966 A8 1.89434 -0.00023 0.00000 -0.00051 -0.00051 1.89383 A9 2.01059 0.00223 0.00000 0.00497 0.00496 2.01555 A10 1.84662 0.00031 0.00000 0.00069 0.00069 1.84731 A11 1.89887 -0.00064 0.00000 -0.00143 -0.00143 1.89745 A12 1.89445 -0.00079 0.00000 -0.00177 -0.00177 1.89267 A13 2.14509 0.00167 0.00000 0.00372 0.00372 2.14881 A14 2.03354 -0.00003 0.00000 -0.00006 -0.00006 2.03348 A15 2.10448 -0.00163 0.00000 -0.00365 -0.00364 2.10084 A16 2.14843 0.00165 0.00000 0.00369 0.00369 2.15212 A17 2.09442 -0.00162 0.00000 -0.00362 -0.00361 2.09081 A18 2.04034 -0.00003 0.00000 -0.00007 -0.00008 2.04026 A19 1.94275 -0.00042 0.00000 -0.00094 -0.00094 1.94180 A20 1.91327 -0.00034 0.00000 -0.00076 -0.00076 1.91251 A21 1.91506 0.00059 0.00000 0.00131 0.00131 1.91636 A22 1.89867 0.00051 0.00000 0.00113 0.00113 1.89981 A23 1.94050 -0.00021 0.00000 -0.00047 -0.00047 1.94003 A24 1.85120 -0.00011 0.00000 -0.00025 -0.00025 1.85095 A25 1.97294 -0.00055 0.00000 -0.00123 -0.00123 1.97171 A26 1.91166 -0.00034 0.00000 -0.00075 -0.00075 1.91091 A27 1.90462 0.00065 0.00000 0.00146 0.00146 1.90608 A28 1.89197 0.00058 0.00000 0.00128 0.00128 1.89325 A29 1.93011 -0.00019 0.00000 -0.00043 -0.00043 1.92968 A30 1.84832 -0.00013 0.00000 -0.00029 -0.00029 1.84803 D1 2.14795 -0.00018 0.00000 -0.00040 -0.00039 2.14756 D2 0.13947 0.00012 0.00000 0.00027 0.00027 0.13974 D3 -1.98815 -0.00020 0.00000 -0.00045 -0.00045 -1.98860 D4 0.13275 0.00010 0.00000 0.00022 0.00022 0.13298 D5 -1.87573 0.00040 0.00000 0.00089 0.00089 -1.87484 D6 2.27984 0.00007 0.00000 0.00017 0.00017 2.28000 D7 -2.01097 0.00022 0.00000 0.00050 0.00050 -2.01046 D8 2.26374 0.00052 0.00000 0.00116 0.00117 2.26490 D9 0.13612 0.00020 0.00000 0.00044 0.00044 0.13656 D10 1.36584 -0.00005 0.00000 -0.00012 -0.00012 1.36573 D11 -2.81593 0.00009 0.00000 0.00019 0.00019 -2.81574 D12 -0.78960 0.00009 0.00000 0.00021 0.00021 -0.78939 D13 -2.90914 -0.00042 0.00000 -0.00094 -0.00094 -2.91008 D14 -0.80773 -0.00028 0.00000 -0.00063 -0.00063 -0.80836 D15 1.21860 -0.00028 0.00000 -0.00062 -0.00062 1.21798 D16 -0.76093 -0.00064 0.00000 -0.00143 -0.00143 -0.76236 D17 1.34048 -0.00050 0.00000 -0.00112 -0.00112 1.33936 D18 -2.91637 -0.00049 0.00000 -0.00110 -0.00110 -2.91747 D19 0.55412 0.00073 0.00000 0.00162 0.00162 0.55574 D20 -1.55751 0.00060 0.00000 0.00134 0.00134 -1.55617 D21 2.70961 0.00058 0.00000 0.00129 0.00128 2.71090 D22 2.70813 0.00049 0.00000 0.00109 0.00109 2.70922 D23 0.59650 0.00036 0.00000 0.00081 0.00081 0.59731 D24 -1.41957 0.00034 0.00000 0.00075 0.00075 -1.41882 D25 -1.57344 0.00010 0.00000 0.00022 0.00022 -1.57322 D26 2.59812 -0.00003 0.00000 -0.00006 -0.00006 2.59806 D27 0.58205 -0.00005 0.00000 -0.00012 -0.00012 0.58193 D28 -0.01343 0.00009 0.00000 0.00020 0.00020 -0.01324 D29 3.12666 0.00063 0.00000 0.00140 0.00140 3.12805 D30 3.14145 -0.00042 0.00000 -0.00093 -0.00093 3.14051 D31 -0.00165 0.00012 0.00000 0.00027 0.00027 -0.00138 D32 2.49058 0.00027 0.00000 0.00060 0.00060 2.49118 D33 -1.66985 -0.00011 0.00000 -0.00025 -0.00025 -1.67010 D34 0.34921 -0.00004 0.00000 -0.00009 -0.00009 0.34912 D35 -0.66348 0.00076 0.00000 0.00169 0.00169 -0.66179 D36 1.45928 0.00037 0.00000 0.00084 0.00083 1.46011 D37 -2.80485 0.00045 0.00000 0.00099 0.00099 -2.80385 D38 0.73072 -0.00098 0.00000 -0.00220 -0.00220 0.72853 D39 -1.37927 -0.00063 0.00000 -0.00140 -0.00140 -1.38067 D40 2.87160 -0.00068 0.00000 -0.00152 -0.00152 2.87008 D41 -2.41228 -0.00048 0.00000 -0.00106 -0.00106 -2.41335 D42 1.76091 -0.00012 0.00000 -0.00027 -0.00027 1.76064 D43 -0.27141 -0.00017 0.00000 -0.00039 -0.00039 -0.27179 Item Value Threshold Converged? Maximum Force 0.022403 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.033807 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-2.127543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683099 -1.279739 -0.079495 2 1 0 1.067149 -1.492165 -1.096590 3 1 0 1.004364 -2.129855 0.550970 4 6 0 -0.857033 -1.229534 -0.128508 5 1 0 -1.271863 -1.966488 0.584649 6 1 0 -1.187915 -1.560849 -1.132481 7 6 0 -0.625349 1.291052 -0.290647 8 1 0 -1.141859 2.151567 -0.705372 9 6 0 0.714933 1.227756 -0.162950 10 1 0 1.381645 2.025252 -0.474956 11 6 0 1.349949 0.007797 0.437035 12 1 0 1.253043 0.059541 1.542454 13 6 0 -1.485328 0.147911 0.162120 14 1 0 -1.662480 0.251532 1.254030 15 1 0 -2.483936 0.200447 -0.313233 16 1 0 2.435326 -0.021887 0.226235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107745 0.000000 3 H 1.106072 1.767780 0.000000 4 C 1.541729 2.169938 2.176480 0.000000 5 H 2.175911 2.919336 2.282330 1.106245 0.000000 6 H 2.165293 2.256395 2.822032 1.107797 1.766388 7 C 2.892332 3.355650 3.881609 2.536399 3.434485 8 H 3.936503 4.278966 4.951287 3.441765 4.317341 9 C 2.509084 2.897189 3.444851 2.917282 3.835291 10 H 3.401076 3.585744 4.296485 3.965519 4.908957 11 C 1.539234 2.163762 2.168402 2.592604 3.285345 12 H 2.179272 3.067067 2.416265 2.984334 3.375994 13 C 2.607420 3.284712 3.396761 1.541614 2.166745 14 H 3.102390 4.002095 3.643810 2.180302 2.349525 15 H 3.503669 4.011083 4.283152 2.173887 2.640250 16 H 2.178523 2.404889 2.568391 3.524753 4.201569 6 7 8 9 10 6 H 0.000000 7 C 3.026302 0.000000 8 H 3.737189 1.085940 0.000000 9 C 3.512426 1.347838 2.143671 0.000000 10 H 4.460392 2.145005 2.537148 1.085290 0.000000 11 C 3.371170 2.465373 3.479936 1.500509 2.214240 12 H 3.967268 2.899178 3.894207 2.136045 2.819664 13 C 2.164326 1.500444 2.210238 2.472425 3.485658 14 H 3.034036 2.131260 2.778568 2.934781 3.924561 15 H 2.335166 2.155058 2.400378 3.363140 4.277708 16 H 4.164420 3.370268 4.288129 2.161672 2.406801 11 12 13 14 15 11 C 0.000000 12 H 1.110864 0.000000 13 C 2.852018 3.067867 0.000000 14 H 3.130754 2.936039 1.111031 0.000000 15 H 3.911354 4.174738 1.107221 1.770230 0.000000 16 H 1.106057 1.771117 3.924853 4.233573 4.953746 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 0.695110 -1.249696 -0.207255 2 1 0 0.994318 -1.408954 -1.261869 3 1 0 1.050523 -2.138105 0.347548 4 6 0 -0.843033 -1.177556 -0.130841 5 1 0 -1.212908 -1.948480 0.571048 6 1 0 -1.257421 -1.447313 -1.122167 7 6 0 -0.582159 1.345075 -0.170803 8 1 0 -1.115039 2.234086 -0.494786 9 6 0 0.762749 1.257906 -0.153745 10 1 0 1.416268 2.063401 -0.473033 11 6 0 1.422234 -0.001917 0.325267 12 1 0 1.413464 -0.011661 1.436054 13 6 0 -1.423101 0.188959 0.284769 14 1 0 -1.512041 0.232773 1.391367 15 1 0 -2.454970 0.280809 -0.106061 16 1 0 2.487009 -0.033173 0.027546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6009456 4.5730453 2.5590328 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 146.2627541511 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.000387 -0.000043 -0.023085 Ang= -2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.160593042870E-02 A.U. after 11 cycles NFock= 10 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 -0.000614140 0.000358488 0.000306120 2 1 -0.000161796 0.000229890 0.000027563 3 1 0.000001821 -0.000033206 -0.000223174 4 6 0.000548983 0.000313952 0.000015316 5 1 -0.000010308 0.000140639 -0.000002972 6 1 0.000188897 -0.000049903 0.000090653 7 6 0.012633777 -0.001052685 0.001195831 8 1 0.000993425 -0.000765802 0.000062211 9 6 -0.012664910 0.000299277 -0.000879507 10 1 -0.001091210 -0.000433653 0.000384378 11 6 -0.001286646 0.000483329 -0.000512543 12 1 -0.000022669 0.000109308 -0.000117912 13 6 0.001254482 0.000490783 -0.000471776 14 1 0.000342208 -0.000011459 -0.000046674 15 1 0.000032936 0.000014257 0.000244202 16 1 -0.000144849 -0.000093214 -0.000071716 ------------------------------------------------------------------- Cartesian Forces: Max 0.012664910 RMS 0.002630527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013881330 RMS 0.001561397 Search for a local minimum. Step number 87 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 10 11 12 13 14 15 87 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817673 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09334 -0.00013 0.00000 -0.00045 -0.00045 2.09288 R2 2.09017 -0.00010 0.00000 -0.00036 -0.00036 2.08981 R3 2.91345 -0.00216 0.00000 -0.00778 -0.00778 2.90567 R4 2.90873 -0.00105 0.00000 -0.00379 -0.00379 2.90494 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09343 -0.00012 0.00000 -0.00045 -0.00045 2.09299 R7 2.91323 -0.00104 0.00000 -0.00373 -0.00373 2.90950 R8 2.05213 -0.00110 0.00000 -0.00397 -0.00397 2.04816 R9 2.54705 -0.01388 0.00000 -0.05000 -0.05000 2.49705 R10 2.83543 -0.00098 0.00000 -0.00354 -0.00353 2.83189 R11 2.05090 -0.00110 0.00000 -0.00396 -0.00396 2.04694 R12 2.83555 -0.00098 0.00000 -0.00352 -0.00352 2.83203 R13 2.09923 -0.00011 0.00000 -0.00040 -0.00040 2.09883 R14 2.09014 -0.00013 0.00000 -0.00045 -0.00045 2.08969 R15 2.09954 -0.00010 0.00000 -0.00037 -0.00037 2.09918 R16 2.09234 -0.00013 0.00000 -0.00048 -0.00048 2.09186 A1 1.84967 -0.00017 0.00000 -0.00060 -0.00060 1.84907 A2 1.90011 0.00014 0.00000 0.00051 0.00051 1.90062 A3 1.89475 0.00034 0.00000 0.00123 0.00123 1.89598 A4 1.91060 0.00054 0.00000 0.00193 0.00193 1.91253 A5 1.90265 0.00045 0.00000 0.00163 0.00163 1.90428 A6 2.00008 -0.00123 0.00000 -0.00445 -0.00445 1.99563 A7 1.90966 0.00064 0.00000 0.00230 0.00230 1.91196 A8 1.89383 0.00014 0.00000 0.00052 0.00052 1.89435 A9 2.01555 -0.00141 0.00000 -0.00509 -0.00510 2.01045 A10 1.84731 -0.00019 0.00000 -0.00067 -0.00067 1.84664 A11 1.89745 0.00039 0.00000 0.00140 0.00140 1.89884 A12 1.89267 0.00052 0.00000 0.00187 0.00187 1.89454 A13 2.14881 -0.00102 0.00000 -0.00367 -0.00367 2.14514 A14 2.03348 0.00004 0.00000 0.00013 0.00013 2.03360 A15 2.10084 0.00098 0.00000 0.00353 0.00353 2.10437 A16 2.15212 -0.00102 0.00000 -0.00368 -0.00368 2.14843 A17 2.09081 0.00100 0.00000 0.00361 0.00361 2.09442 A18 2.04026 0.00002 0.00000 0.00007 0.00007 2.04033 A19 1.94180 0.00024 0.00000 0.00087 0.00087 1.94268 A20 1.91251 0.00024 0.00000 0.00088 0.00088 1.91339 A21 1.91636 -0.00039 0.00000 -0.00140 -0.00140 1.91496 A22 1.89981 -0.00028 0.00000 -0.00103 -0.00103 1.89878 A23 1.94003 0.00011 0.00000 0.00040 0.00040 1.94043 A24 1.85095 0.00007 0.00000 0.00027 0.00027 1.85122 A25 1.97171 0.00032 0.00000 0.00117 0.00117 1.97288 A26 1.91091 0.00018 0.00000 0.00064 0.00064 1.91155 A27 1.90608 -0.00037 0.00000 -0.00132 -0.00132 1.90476 A28 1.89325 -0.00040 0.00000 -0.00143 -0.00143 1.89182 A29 1.92968 0.00017 0.00000 0.00061 0.00061 1.93029 A30 1.84803 0.00008 0.00000 0.00030 0.00030 1.84833 D1 2.14756 0.00028 0.00000 0.00100 0.00100 2.14856 D2 0.13974 0.00008 0.00000 0.00028 0.00028 0.14002 D3 -1.98860 0.00027 0.00000 0.00097 0.00096 -1.98764 D4 0.13298 0.00010 0.00000 0.00037 0.00037 0.13335 D5 -1.87484 -0.00010 0.00000 -0.00034 -0.00035 -1.87519 D6 2.28000 0.00009 0.00000 0.00034 0.00034 2.28034 D7 -2.01046 -0.00002 0.00000 -0.00007 -0.00007 -2.01053 D8 2.26490 -0.00022 0.00000 -0.00079 -0.00079 2.26412 D9 0.13656 -0.00003 0.00000 -0.00010 -0.00010 0.13646 D10 1.36573 -0.00009 0.00000 -0.00034 -0.00034 1.36539 D11 -2.81574 -0.00013 0.00000 -0.00048 -0.00048 -2.81622 D12 -0.78939 -0.00013 0.00000 -0.00046 -0.00046 -0.78985 D13 -2.91008 0.00013 0.00000 0.00048 0.00048 -2.90960 D14 -0.80836 0.00009 0.00000 0.00034 0.00034 -0.80802 D15 1.21798 0.00010 0.00000 0.00036 0.00036 1.21835 D16 -0.76236 0.00031 0.00000 0.00111 0.00111 -0.76125 D17 1.33936 0.00027 0.00000 0.00096 0.00096 1.34033 D18 -2.91747 0.00027 0.00000 0.00099 0.00099 -2.91648 D19 0.55574 -0.00040 0.00000 -0.00144 -0.00144 0.55430 D20 -1.55617 -0.00024 0.00000 -0.00085 -0.00085 -1.55702 D21 2.71090 -0.00023 0.00000 -0.00082 -0.00082 2.71008 D22 2.70922 -0.00027 0.00000 -0.00096 -0.00096 2.70826 D23 0.59731 -0.00010 0.00000 -0.00036 -0.00037 0.59694 D24 -1.41882 -0.00009 0.00000 -0.00034 -0.00034 -1.41915 D25 -1.57322 -0.00001 0.00000 -0.00004 -0.00004 -1.57325 D26 2.59806 0.00016 0.00000 0.00056 0.00056 2.59861 D27 0.58193 0.00016 0.00000 0.00059 0.00059 0.58252 D28 -0.01324 0.00009 0.00000 0.00032 0.00032 -0.01292 D29 3.12805 -0.00022 0.00000 -0.00079 -0.00079 3.12726 D30 3.14051 0.00048 0.00000 0.00172 0.00172 -3.14095 D31 -0.00138 0.00017 0.00000 0.00061 0.00061 -0.00077 D32 2.49118 -0.00033 0.00000 -0.00120 -0.00120 2.48998 D33 -1.67010 -0.00018 0.00000 -0.00064 -0.00064 -1.67073 D34 0.34912 -0.00021 0.00000 -0.00077 -0.00077 0.34835 D35 -0.66179 -0.00070 0.00000 -0.00254 -0.00254 -0.66433 D36 1.46011 -0.00055 0.00000 -0.00198 -0.00198 1.45814 D37 -2.80385 -0.00059 0.00000 -0.00211 -0.00211 -2.80597 D38 0.72853 0.00052 0.00000 0.00186 0.00186 0.73039 D39 -1.38067 0.00025 0.00000 0.00089 0.00089 -1.37978 D40 2.87008 0.00026 0.00000 0.00095 0.00095 2.87103 D41 -2.41335 0.00023 0.00000 0.00082 0.00081 -2.41253 D42 1.76064 -0.00004 0.00000 -0.00015 -0.00016 1.76049 D43 -0.27179 -0.00002 0.00000 -0.00009 -0.00009 -0.27188 Item Value Threshold Converged? Maximum Force 0.013881 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.033762 0.001800 NO RMS Displacement 0.008179 0.001200 NO Predicted change in Energy=-5.450635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680930 -1.280144 -0.079976 2 1 0 1.065239 -1.491794 -1.096874 3 1 0 1.004587 -2.129491 0.549964 4 6 0 -0.855116 -1.230498 -0.128446 5 1 0 -1.271849 -1.966466 0.584349 6 1 0 -1.186637 -1.561451 -1.132068 7 6 0 -0.612401 1.286922 -0.288818 8 1 0 -1.124403 2.147768 -0.702948 9 6 0 0.701533 1.225029 -0.163134 10 1 0 1.363779 2.023565 -0.474710 11 6 0 1.340554 0.008983 0.435886 12 1 0 1.243365 0.061379 1.541038 13 6 0 -1.475723 0.148168 0.162445 14 1 0 -1.651885 0.253098 1.254194 15 1 0 -2.473991 0.204251 -0.312620 16 1 0 2.425761 -0.016982 0.224979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107506 0.000000 3 H 1.105879 1.767035 0.000000 4 C 1.537613 2.166539 2.174149 0.000000 5 H 2.173870 2.917842 2.282525 1.106070 0.000000 6 H 2.161906 2.253228 2.820171 1.107561 1.765611 7 C 2.882039 3.344950 3.871703 2.534174 3.432466 8 H 3.924016 4.265691 4.939365 3.437331 4.313443 9 C 2.506637 2.895734 3.442841 2.907572 3.826043 10 H 3.396555 3.582452 4.292650 3.953773 4.897804 11 C 1.537227 2.162749 2.167709 2.583748 3.278580 12 H 2.178004 3.066374 2.416434 2.976533 3.369526 13 C 2.598075 3.275949 3.389667 1.539640 2.165928 14 H 3.094005 3.994362 3.637240 2.178897 2.349379 15 H 3.494436 4.002221 4.276787 2.170986 2.638505 16 H 2.175548 2.402787 2.566719 3.515919 4.195468 6 7 8 9 10 6 H 0.000000 7 C 3.025566 0.000000 8 H 3.734478 1.083838 0.000000 9 C 3.502640 1.321381 2.115865 0.000000 10 H 4.448492 2.117188 2.501713 1.083194 0.000000 11 C 3.363248 2.443841 3.456495 1.498646 2.210941 12 H 3.960301 2.879964 3.872314 2.133510 2.815655 13 C 2.163824 1.498574 2.206972 2.450729 3.462058 14 H 3.033693 2.128428 2.774602 2.914111 3.901012 15 H 2.333769 2.153663 2.398125 3.338905 4.250254 16 H 4.156487 3.345831 4.260382 2.160136 2.404413 11 12 13 14 15 11 C 0.000000 12 H 1.110654 0.000000 13 C 2.832942 3.049834 0.000000 14 H 3.111899 2.915734 1.110837 0.000000 15 H 3.892191 4.156344 1.106965 1.770071 0.000000 16 H 1.105816 1.770936 3.905478 4.214193 4.934119 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 0.631079 -1.281841 -0.206616 2 1 0 0.922436 -1.455604 -1.260887 3 1 0 0.945059 -2.185476 0.348208 4 6 0 -0.897630 -1.135400 -0.130082 5 1 0 -1.306570 -1.885661 0.572247 6 1 0 -1.325322 -1.384974 -1.120781 7 6 0 -0.502888 1.367502 -0.171292 8 1 0 -0.987144 2.281257 -0.495716 9 6 0 0.809879 1.217857 -0.153993 10 1 0 1.497628 1.991488 -0.473061 11 6 0 1.411194 -0.068607 0.324936 12 1 0 1.401734 -0.076366 1.435523 13 6 0 -1.402460 0.258883 0.284182 14 1 0 -1.488058 0.309102 1.390577 15 1 0 -2.428028 0.404241 -0.106272 16 1 0 2.473226 -0.148370 0.027356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6381352 4.6042339 2.5799065 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 146.5897872504 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.000376 0.000012 0.024441 Ang= 2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.139021735458E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 0.000928912 -0.000758879 0.000104811 2 1 0.000115737 0.000133962 -0.000214593 3 1 0.000170438 -0.000201772 -0.000089470 4 6 -0.001009089 -0.000598389 -0.000235540 5 1 -0.000158497 -0.000005591 0.000131475 6 1 -0.000101920 -0.000126775 -0.000138820 7 6 -0.020381395 0.001515618 -0.002418793 8 1 -0.001540854 0.000892339 -0.000883308 9 6 0.020541683 -0.000250909 0.001815447 10 1 0.001719296 0.000954261 -0.000064566 11 6 0.001943428 -0.000935820 0.001001359 12 1 0.000094444 0.000005330 0.000172038 13 6 -0.002351695 -0.000603332 0.000351438 14 1 0.000133954 -0.000097206 0.000214162 15 1 -0.000323308 0.000111283 0.000231946 16 1 0.000218867 -0.000034121 0.000022415 ------------------------------------------------------------------- Cartesian Forces: Max 0.020541683 RMS 0.004261798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022405013 RMS 0.002518622 Search for a local minimum. Step number 88 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 10 11 12 13 14 15 88 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814126 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09288 0.00021 0.00000 0.00047 0.00047 2.09336 R2 2.08981 0.00015 0.00000 0.00034 0.00034 2.09015 R3 2.90567 0.00349 0.00000 0.00778 0.00778 2.91345 R4 2.90494 0.00171 0.00000 0.00382 0.00382 2.90876 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09299 0.00019 0.00000 0.00043 0.00043 2.09342 R7 2.90950 0.00167 0.00000 0.00372 0.00372 2.91322 R8 2.04816 0.00177 0.00000 0.00396 0.00396 2.05212 R9 2.49705 0.02241 0.00000 0.05000 0.05000 2.54705 R10 2.83189 0.00159 0.00000 0.00354 0.00354 2.83543 R11 2.04694 0.00177 0.00000 0.00396 0.00396 2.05090 R12 2.83203 0.00159 0.00000 0.00354 0.00354 2.83557 R13 2.09883 0.00016 0.00000 0.00036 0.00036 2.09920 R14 2.08969 0.00021 0.00000 0.00047 0.00047 2.09016 R15 2.09918 0.00018 0.00000 0.00040 0.00040 2.09958 R16 2.09186 0.00020 0.00000 0.00044 0.00044 2.09230 A1 1.84907 0.00027 0.00000 0.00061 0.00061 1.84967 A2 1.90062 -0.00025 0.00000 -0.00056 -0.00056 1.90006 A3 1.89598 -0.00060 0.00000 -0.00134 -0.00134 1.89465 A4 1.91253 -0.00085 0.00000 -0.00189 -0.00189 1.91065 A5 1.90428 -0.00069 0.00000 -0.00154 -0.00154 1.90274 A6 1.99563 0.00200 0.00000 0.00446 0.00446 2.00008 A7 1.91196 -0.00101 0.00000 -0.00226 -0.00225 1.90971 A8 1.89435 -0.00023 0.00000 -0.00051 -0.00051 1.89384 A9 2.01045 0.00223 0.00000 0.00497 0.00497 2.01542 A10 1.84664 0.00031 0.00000 0.00069 0.00069 1.84733 A11 1.89884 -0.00064 0.00000 -0.00143 -0.00142 1.89742 A12 1.89454 -0.00080 0.00000 -0.00178 -0.00178 1.89277 A13 2.14514 0.00167 0.00000 0.00372 0.00372 2.14885 A14 2.03360 -0.00003 0.00000 -0.00006 -0.00007 2.03354 A15 2.10437 -0.00163 0.00000 -0.00364 -0.00364 2.10073 A16 2.14843 0.00166 0.00000 0.00369 0.00369 2.15213 A17 2.09442 -0.00162 0.00000 -0.00362 -0.00362 2.09080 A18 2.04033 -0.00003 0.00000 -0.00007 -0.00008 2.04025 A19 1.94268 -0.00042 0.00000 -0.00094 -0.00094 1.94174 A20 1.91339 -0.00034 0.00000 -0.00076 -0.00076 1.91263 A21 1.91496 0.00059 0.00000 0.00131 0.00131 1.91627 A22 1.89878 0.00051 0.00000 0.00113 0.00113 1.89991 A23 1.94043 -0.00021 0.00000 -0.00047 -0.00047 1.93996 A24 1.85122 -0.00011 0.00000 -0.00025 -0.00025 1.85097 A25 1.97288 -0.00055 0.00000 -0.00124 -0.00123 1.97164 A26 1.91155 -0.00034 0.00000 -0.00075 -0.00075 1.91080 A27 1.90476 0.00065 0.00000 0.00146 0.00146 1.90622 A28 1.89182 0.00058 0.00000 0.00129 0.00129 1.89310 A29 1.93029 -0.00019 0.00000 -0.00043 -0.00043 1.92985 A30 1.84833 -0.00013 0.00000 -0.00029 -0.00029 1.84804 D1 2.14856 -0.00018 0.00000 -0.00040 -0.00040 2.14816 D2 0.14002 0.00012 0.00000 0.00026 0.00026 0.14028 D3 -1.98764 -0.00021 0.00000 -0.00046 -0.00046 -1.98810 D4 0.13335 0.00010 0.00000 0.00022 0.00022 0.13357 D5 -1.87519 0.00040 0.00000 0.00088 0.00088 -1.87431 D6 2.28034 0.00007 0.00000 0.00016 0.00016 2.28050 D7 -2.01053 0.00022 0.00000 0.00050 0.00050 -2.01004 D8 2.26412 0.00052 0.00000 0.00116 0.00116 2.26528 D9 0.13646 0.00020 0.00000 0.00044 0.00044 0.13690 D10 1.36539 -0.00005 0.00000 -0.00011 -0.00011 1.36527 D11 -2.81622 0.00009 0.00000 0.00019 0.00019 -2.81603 D12 -0.78985 0.00009 0.00000 0.00021 0.00021 -0.78964 D13 -2.90960 -0.00042 0.00000 -0.00094 -0.00094 -2.91054 D14 -0.80802 -0.00028 0.00000 -0.00063 -0.00063 -0.80865 D15 1.21835 -0.00028 0.00000 -0.00062 -0.00062 1.21773 D16 -0.76125 -0.00064 0.00000 -0.00143 -0.00143 -0.76268 D17 1.34033 -0.00050 0.00000 -0.00112 -0.00112 1.33921 D18 -2.91648 -0.00050 0.00000 -0.00111 -0.00111 -2.91759 D19 0.55430 0.00073 0.00000 0.00162 0.00162 0.55592 D20 -1.55702 0.00060 0.00000 0.00133 0.00133 -1.55568 D21 2.71008 0.00057 0.00000 0.00128 0.00128 2.71135 D22 2.70826 0.00049 0.00000 0.00109 0.00109 2.70934 D23 0.59694 0.00036 0.00000 0.00080 0.00080 0.59774 D24 -1.41915 0.00033 0.00000 0.00075 0.00075 -1.41841 D25 -1.57325 0.00010 0.00000 0.00022 0.00022 -1.57304 D26 2.59861 -0.00003 0.00000 -0.00007 -0.00007 2.59854 D27 0.58252 -0.00006 0.00000 -0.00013 -0.00012 0.58240 D28 -0.01292 0.00009 0.00000 0.00019 0.00019 -0.01273 D29 3.12726 0.00062 0.00000 0.00139 0.00139 3.12866 D30 -3.14095 -0.00042 0.00000 -0.00095 -0.00095 3.14129 D31 -0.00077 0.00011 0.00000 0.00026 0.00026 -0.00051 D32 2.48998 0.00027 0.00000 0.00061 0.00061 2.49059 D33 -1.67073 -0.00011 0.00000 -0.00024 -0.00024 -1.67098 D34 0.34835 -0.00004 0.00000 -0.00009 -0.00009 0.34826 D35 -0.66433 0.00076 0.00000 0.00170 0.00170 -0.66263 D36 1.45814 0.00038 0.00000 0.00085 0.00085 1.45899 D37 -2.80597 0.00045 0.00000 0.00101 0.00101 -2.80495 D38 0.73039 -0.00098 0.00000 -0.00219 -0.00219 0.72820 D39 -1.37978 -0.00062 0.00000 -0.00139 -0.00139 -1.38117 D40 2.87103 -0.00067 0.00000 -0.00150 -0.00150 2.86953 D41 -2.41253 -0.00047 0.00000 -0.00106 -0.00106 -2.41359 D42 1.76049 -0.00012 0.00000 -0.00026 -0.00026 1.76023 D43 -0.27188 -0.00017 0.00000 -0.00037 -0.00037 -0.27226 Item Value Threshold Converged? Maximum Force 0.022405 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.033809 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-2.121338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683039 -1.279674 -0.079580 2 1 0 1.067013 -1.491637 -1.096812 3 1 0 1.004452 -2.130007 0.550498 4 6 0 -0.857099 -1.229578 -0.128495 5 1 0 -1.271884 -1.966424 0.584801 6 1 0 -1.188037 -1.561027 -1.132398 7 6 0 -0.625316 1.290911 -0.291088 8 1 0 -1.141760 2.151191 -0.706363 9 6 0 0.714919 1.227790 -0.162776 10 1 0 1.381670 2.025413 -0.474369 11 6 0 1.349835 0.007785 0.437251 12 1 0 1.252917 0.059427 1.542656 13 6 0 -1.485281 0.147920 0.162094 14 1 0 -1.661814 0.251715 1.254107 15 1 0 -2.484128 0.200449 -0.312706 16 1 0 2.435219 -0.021916 0.226441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107756 0.000000 3 H 1.106061 1.767784 0.000000 4 C 1.541729 2.169913 2.176506 0.000000 5 H 2.175948 2.919535 2.282464 1.106245 0.000000 6 H 2.165297 2.256399 2.821858 1.107790 1.766394 7 C 2.892133 3.354957 3.881635 2.536341 3.434452 8 H 3.936189 4.278005 4.951221 3.441593 4.317266 9 C 2.509046 2.896839 3.444908 2.917374 3.835265 10 H 3.401109 3.585538 4.296529 3.965688 4.908966 11 C 1.539248 2.163701 2.168472 2.592623 3.285222 12 H 2.179359 3.067108 2.416555 2.984367 3.375822 13 C 2.607305 3.284386 3.396848 1.541607 2.166718 14 H 3.101969 4.001574 3.643713 2.180225 2.349501 15 H 3.503721 4.011057 4.283262 2.173967 2.640150 16 H 2.178471 2.404800 2.568298 3.524739 4.201445 6 7 8 9 10 6 H 0.000000 7 C 3.026220 0.000000 8 H 3.736872 1.085933 0.000000 9 C 3.512678 1.347841 2.143692 0.000000 10 H 4.460824 2.145012 2.537192 1.085288 0.000000 11 C 3.371315 2.465382 3.479955 1.500520 2.214246 12 H 3.967372 2.899470 3.894617 2.136121 2.819586 13 C 2.164385 1.500447 2.210276 2.472354 3.485609 14 H 3.034123 2.131170 2.778833 2.934133 3.923828 15 H 2.335497 2.155170 2.400481 3.363303 4.277969 16 H 4.164527 3.370196 4.288041 2.161640 2.406794 11 12 13 14 15 11 C 0.000000 12 H 1.110847 0.000000 13 C 2.851881 3.067818 0.000000 14 H 3.129981 2.935283 1.111050 0.000000 15 H 3.911371 4.174656 1.107199 1.770235 0.000000 16 H 1.106066 1.771124 3.924704 4.232806 4.953796 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 0.692966 -1.250762 -0.207446 2 1 0 0.991718 -1.409998 -1.262204 3 1 0 1.047075 -2.139981 0.346870 4 6 0 -0.845048 -1.176184 -0.130770 5 1 0 -1.216069 -1.946423 0.571264 6 1 0 -1.260043 -1.445345 -1.121997 7 6 0 -0.579927 1.345940 -0.171115 8 1 0 -1.111346 2.235645 -0.495567 9 6 0 0.764841 1.256677 -0.153581 10 1 0 1.419736 2.061202 -0.472488 11 6 0 1.422187 -0.004308 0.325352 12 1 0 1.413506 -0.014188 1.436120 13 6 0 -1.422689 0.191328 0.284917 14 1 0 -1.510808 0.235400 1.391590 15 1 0 -2.454641 0.284874 -0.105228 16 1 0 2.486883 -0.037336 0.027502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6010959 4.5730304 2.5591841 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 146.2636981553 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.000387 -0.000042 -0.023610 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.160813155296E-02 A.U. after 11 cycles NFock= 10 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 -0.000612177 0.000361108 0.000295352 2 1 -0.000161749 0.000224268 0.000029166 3 1 0.000001342 -0.000029847 -0.000218307 4 6 0.000550252 0.000313896 0.000020364 5 1 -0.000007628 0.000137690 -0.000004523 6 1 0.000185814 -0.000047227 0.000090674 7 6 0.012629850 -0.001043450 0.001219516 8 1 0.000992720 -0.000762755 0.000069054 9 6 -0.012662978 0.000294186 -0.000892001 10 1 -0.001090385 -0.000439136 0.000372018 11 6 -0.001282004 0.000484676 -0.000517560 12 1 -0.000028599 0.000106718 -0.000118005 13 6 0.001260016 0.000487888 -0.000467370 14 1 0.000332424 -0.000010642 -0.000048866 15 1 0.000036813 0.000013165 0.000235515 16 1 -0.000143711 -0.000090537 -0.000065027 ------------------------------------------------------------------- Cartesian Forces: Max 0.012662978 RMS 0.002630028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013878905 RMS 0.001561043 Search for a local minimum. Step number 89 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 10 11 12 13 14 15 89 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817622 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09336 -0.00013 0.00000 -0.00045 -0.00045 2.09290 R2 2.09015 -0.00010 0.00000 -0.00036 -0.00036 2.08979 R3 2.91345 -0.00216 0.00000 -0.00778 -0.00778 2.90567 R4 2.90876 -0.00105 0.00000 -0.00380 -0.00380 2.90496 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09342 -0.00012 0.00000 -0.00045 -0.00045 2.09298 R7 2.91322 -0.00103 0.00000 -0.00373 -0.00373 2.90949 R8 2.05212 -0.00110 0.00000 -0.00397 -0.00397 2.04814 R9 2.54705 -0.01388 0.00000 -0.05000 -0.05000 2.49705 R10 2.83543 -0.00098 0.00000 -0.00354 -0.00354 2.83190 R11 2.05090 -0.00110 0.00000 -0.00396 -0.00396 2.04694 R12 2.83557 -0.00098 0.00000 -0.00352 -0.00352 2.83205 R13 2.09920 -0.00011 0.00000 -0.00040 -0.00040 2.09880 R14 2.09016 -0.00013 0.00000 -0.00045 -0.00045 2.08971 R15 2.09958 -0.00010 0.00000 -0.00037 -0.00037 2.09921 R16 2.09230 -0.00013 0.00000 -0.00048 -0.00048 2.09182 A1 1.84967 -0.00017 0.00000 -0.00060 -0.00060 1.84907 A2 1.90006 0.00014 0.00000 0.00051 0.00051 1.90058 A3 1.89465 0.00034 0.00000 0.00123 0.00123 1.89588 A4 1.91065 0.00054 0.00000 0.00193 0.00193 1.91258 A5 1.90274 0.00045 0.00000 0.00162 0.00163 1.90437 A6 2.00008 -0.00123 0.00000 -0.00445 -0.00445 1.99563 A7 1.90971 0.00064 0.00000 0.00230 0.00230 1.91201 A8 1.89384 0.00014 0.00000 0.00052 0.00051 1.89436 A9 2.01542 -0.00141 0.00000 -0.00509 -0.00509 2.01033 A10 1.84733 -0.00019 0.00000 -0.00067 -0.00067 1.84666 A11 1.89742 0.00039 0.00000 0.00140 0.00140 1.89882 A12 1.89277 0.00052 0.00000 0.00187 0.00187 1.89464 A13 2.14885 -0.00102 0.00000 -0.00367 -0.00367 2.14518 A14 2.03354 0.00004 0.00000 0.00013 0.00013 2.03367 A15 2.10073 0.00098 0.00000 0.00353 0.00353 2.10426 A16 2.15213 -0.00102 0.00000 -0.00368 -0.00368 2.14844 A17 2.09080 0.00100 0.00000 0.00361 0.00361 2.09442 A18 2.04025 0.00002 0.00000 0.00007 0.00007 2.04032 A19 1.94174 0.00024 0.00000 0.00087 0.00087 1.94261 A20 1.91263 0.00024 0.00000 0.00087 0.00088 1.91350 A21 1.91627 -0.00039 0.00000 -0.00140 -0.00140 1.91487 A22 1.89991 -0.00029 0.00000 -0.00103 -0.00103 1.89888 A23 1.93996 0.00011 0.00000 0.00040 0.00040 1.94036 A24 1.85097 0.00007 0.00000 0.00027 0.00027 1.85124 A25 1.97164 0.00032 0.00000 0.00117 0.00117 1.97281 A26 1.91080 0.00018 0.00000 0.00064 0.00064 1.91144 A27 1.90622 -0.00037 0.00000 -0.00133 -0.00133 1.90489 A28 1.89310 -0.00040 0.00000 -0.00143 -0.00143 1.89168 A29 1.92985 0.00017 0.00000 0.00060 0.00060 1.93045 A30 1.84804 0.00008 0.00000 0.00030 0.00030 1.84834 D1 2.14816 0.00027 0.00000 0.00098 0.00099 2.14914 D2 0.14028 0.00007 0.00000 0.00027 0.00027 0.14055 D3 -1.98810 0.00027 0.00000 0.00095 0.00095 -1.98715 D4 0.13357 0.00010 0.00000 0.00036 0.00036 0.13392 D5 -1.87431 -0.00010 0.00000 -0.00036 -0.00036 -1.87466 D6 2.28050 0.00009 0.00000 0.00033 0.00033 2.28082 D7 -2.01004 -0.00002 0.00000 -0.00008 -0.00008 -2.01011 D8 2.26528 -0.00022 0.00000 -0.00079 -0.00079 2.26448 D9 0.13690 -0.00003 0.00000 -0.00011 -0.00011 0.13679 D10 1.36527 -0.00009 0.00000 -0.00033 -0.00033 1.36494 D11 -2.81603 -0.00013 0.00000 -0.00048 -0.00048 -2.81651 D12 -0.78964 -0.00013 0.00000 -0.00046 -0.00046 -0.79010 D13 -2.91054 0.00014 0.00000 0.00049 0.00049 -2.91005 D14 -0.80865 0.00009 0.00000 0.00034 0.00034 -0.80831 D15 1.21773 0.00010 0.00000 0.00036 0.00036 1.21810 D16 -0.76268 0.00031 0.00000 0.00111 0.00111 -0.76157 D17 1.33921 0.00027 0.00000 0.00096 0.00096 1.34017 D18 -2.91759 0.00027 0.00000 0.00098 0.00098 -2.91661 D19 0.55592 -0.00040 0.00000 -0.00145 -0.00145 0.55447 D20 -1.55568 -0.00024 0.00000 -0.00086 -0.00086 -1.55655 D21 2.71135 -0.00023 0.00000 -0.00083 -0.00083 2.71052 D22 2.70934 -0.00027 0.00000 -0.00096 -0.00096 2.70838 D23 0.59774 -0.00010 0.00000 -0.00038 -0.00038 0.59736 D24 -1.41841 -0.00010 0.00000 -0.00035 -0.00035 -1.41876 D25 -1.57304 -0.00001 0.00000 -0.00004 -0.00004 -1.57308 D26 2.59854 0.00015 0.00000 0.00055 0.00055 2.59909 D27 0.58240 0.00016 0.00000 0.00058 0.00058 0.58297 D28 -0.01273 0.00009 0.00000 0.00031 0.00031 -0.01241 D29 3.12866 -0.00022 0.00000 -0.00080 -0.00080 3.12786 D30 3.14129 0.00047 0.00000 0.00170 0.00170 -3.14020 D31 -0.00051 0.00016 0.00000 0.00059 0.00059 0.00007 D32 2.49059 -0.00033 0.00000 -0.00119 -0.00119 2.48940 D33 -1.67098 -0.00017 0.00000 -0.00062 -0.00062 -1.67160 D34 0.34826 -0.00021 0.00000 -0.00076 -0.00076 0.34751 D35 -0.66263 -0.00070 0.00000 -0.00252 -0.00252 -0.66515 D36 1.45899 -0.00054 0.00000 -0.00195 -0.00195 1.45704 D37 -2.80495 -0.00058 0.00000 -0.00208 -0.00209 -2.80704 D38 0.72820 0.00052 0.00000 0.00187 0.00187 0.73007 D39 -1.38117 0.00025 0.00000 0.00091 0.00091 -1.38026 D40 2.86953 0.00027 0.00000 0.00098 0.00098 2.87051 D41 -2.41359 0.00023 0.00000 0.00083 0.00083 -2.41276 D42 1.76023 -0.00004 0.00000 -0.00013 -0.00013 1.76009 D43 -0.27226 -0.00002 0.00000 -0.00007 -0.00007 -0.27233 Item Value Threshold Converged? Maximum Force 0.013879 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.033762 0.001800 NO RMS Displacement 0.008179 0.001200 NO Predicted change in Energy=-5.446986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680873 -1.280080 -0.080061 2 1 0 1.065106 -1.491275 -1.097093 3 1 0 1.004675 -2.129640 0.549498 4 6 0 -0.855180 -1.230539 -0.128432 5 1 0 -1.271867 -1.966402 0.584497 6 1 0 -1.186756 -1.561622 -1.131986 7 6 0 -0.612369 1.286788 -0.289243 8 1 0 -1.124308 2.147401 -0.703915 9 6 0 0.701518 1.225060 -0.162970 10 1 0 1.363804 2.023716 -0.474147 11 6 0 1.340441 0.008971 0.436096 12 1 0 1.243233 0.061266 1.541235 13 6 0 -1.475674 0.148178 0.162424 14 1 0 -1.651232 0.253274 1.254273 15 1 0 -2.474177 0.204255 -0.312101 16 1 0 2.425657 -0.017011 0.225187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107516 0.000000 3 H 1.105868 1.767038 0.000000 4 C 1.537612 2.166514 2.174173 0.000000 5 H 2.173906 2.918036 2.282655 1.106070 0.000000 6 H 2.161909 2.253231 2.820000 1.107555 1.765617 7 C 2.881847 3.344275 3.871730 2.534118 3.432434 8 H 3.923709 4.264749 4.939301 3.437164 4.313370 9 C 2.506596 2.895385 3.442895 2.907657 3.826014 10 H 3.396581 3.582240 4.292690 3.953933 4.897809 11 C 1.537238 2.162688 2.167776 2.583763 3.278456 12 H 2.178086 3.066413 2.416717 2.976556 3.369349 13 C 2.597964 3.275631 3.389752 1.539634 2.165903 14 H 3.093596 3.993854 3.637146 2.178825 2.349358 15 H 3.494486 4.002194 4.276895 2.171064 2.638407 16 H 2.175498 2.402702 2.566625 3.515904 4.195344 6 7 8 9 10 6 H 0.000000 7 C 3.025488 0.000000 8 H 3.734167 1.083831 0.000000 9 C 3.502880 1.321384 2.115886 0.000000 10 H 4.448905 2.117195 2.501757 1.083192 0.000000 11 C 3.363387 2.443850 3.456515 1.498658 2.210947 12 H 3.960394 2.880245 3.872713 2.133585 2.815583 13 C 2.163883 1.498576 2.207010 2.450658 3.462008 14 H 3.033779 2.128339 2.774863 2.913482 3.900300 15 H 2.334092 2.153771 2.398225 3.339060 4.250505 16 H 4.156593 3.345763 4.260300 2.160106 2.404406 11 12 13 14 15 11 C 0.000000 12 H 1.110637 0.000000 13 C 2.832805 3.049776 0.000000 14 H 3.111143 2.914986 1.110856 0.000000 15 H 3.892204 4.156253 1.106944 1.770076 0.000000 16 H 1.105825 1.770941 3.905331 4.213442 4.934167 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 0.627670 -1.283395 -0.206803 2 1 0 0.918413 -1.457401 -1.261215 3 1 0 0.939448 -2.188072 0.347543 4 6 0 -0.900649 -1.133077 -0.130014 5 1 0 -1.311413 -1.882209 0.572456 6 1 0 -1.329150 -1.381616 -1.120617 7 6 0 -0.499324 1.368715 -0.171595 8 1 0 -0.981219 2.283544 -0.496483 9 6 0 0.813060 1.215775 -0.153836 10 1 0 1.502871 1.987717 -0.472537 11 6 0 1.410965 -0.072317 0.325023 12 1 0 1.401571 -0.080202 1.435592 13 6 0 -1.401684 0.262544 0.284325 14 1 0 -1.486419 0.313054 1.390792 15 1 0 -2.427100 0.410575 -0.105462 16 1 0 2.472763 -0.154854 0.027328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6383435 4.6041653 2.5800594 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 146.5907473958 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.000376 0.000013 0.024916 Ang= 2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.139220046430E-02 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 0.000930907 -0.000757053 0.000094126 2 1 0.000115791 0.000128469 -0.000213316 3 1 0.000170061 -0.000198643 -0.000084776 4 6 -0.001008624 -0.000598271 -0.000230691 5 1 -0.000155866 -0.000008444 0.000130021 6 1 -0.000105078 -0.000124127 -0.000138757 7 6 -0.020382908 0.001520293 -0.002411424 8 1 -0.001541231 0.000894733 -0.000877713 9 6 0.020542458 -0.000251017 0.001817823 10 1 0.001720234 0.000949337 -0.000075524 11 6 0.001947818 -0.000933424 0.000997810 12 1 0.000088708 0.000002901 0.000171976 13 6 -0.002347039 -0.000607028 0.000355666 14 1 0.000124390 -0.000096467 0.000212266 15 1 -0.000319645 0.000110187 0.000223661 16 1 0.000220024 -0.000031445 0.000028851 ------------------------------------------------------------------- Cartesian Forces: Max 0.020542458 RMS 0.004261903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022406693 RMS 0.002518787 Search for a local minimum. Step number 90 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 10 11 12 13 14 15 90 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814151 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09290 0.00021 0.00000 0.00047 0.00047 2.09337 R2 2.08979 0.00015 0.00000 0.00034 0.00034 2.09013 R3 2.90567 0.00349 0.00000 0.00778 0.00778 2.91345 R4 2.90496 0.00171 0.00000 0.00382 0.00382 2.90878 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09298 0.00019 0.00000 0.00043 0.00043 2.09341 R7 2.90949 0.00167 0.00000 0.00372 0.00372 2.91320 R8 2.04814 0.00177 0.00000 0.00396 0.00396 2.05210 R9 2.49705 0.02241 0.00000 0.05000 0.05000 2.54706 R10 2.83190 0.00159 0.00000 0.00354 0.00354 2.83544 R11 2.04694 0.00177 0.00000 0.00396 0.00396 2.05089 R12 2.83205 0.00159 0.00000 0.00354 0.00354 2.83559 R13 2.09880 0.00016 0.00000 0.00036 0.00036 2.09916 R14 2.08971 0.00021 0.00000 0.00047 0.00047 2.09018 R15 2.09921 0.00018 0.00000 0.00040 0.00040 2.09961 R16 2.09182 0.00020 0.00000 0.00044 0.00044 2.09226 A1 1.84907 0.00027 0.00000 0.00061 0.00061 1.84968 A2 1.90058 -0.00025 0.00000 -0.00056 -0.00056 1.90002 A3 1.89588 -0.00060 0.00000 -0.00133 -0.00133 1.89454 A4 1.91258 -0.00085 0.00000 -0.00189 -0.00189 1.91069 A5 1.90437 -0.00069 0.00000 -0.00154 -0.00154 1.90282 A6 1.99563 0.00200 0.00000 0.00446 0.00446 2.00009 A7 1.91201 -0.00101 0.00000 -0.00226 -0.00226 1.90976 A8 1.89436 -0.00023 0.00000 -0.00051 -0.00050 1.89386 A9 2.01033 0.00223 0.00000 0.00497 0.00497 2.01529 A10 1.84666 0.00031 0.00000 0.00069 0.00069 1.84734 A11 1.89882 -0.00064 0.00000 -0.00143 -0.00142 1.89739 A12 1.89464 -0.00080 0.00000 -0.00178 -0.00178 1.89286 A13 2.14518 0.00167 0.00000 0.00372 0.00372 2.14889 A14 2.03367 -0.00003 0.00000 -0.00007 -0.00007 2.03360 A15 2.10426 -0.00163 0.00000 -0.00364 -0.00363 2.10063 A16 2.14844 0.00166 0.00000 0.00370 0.00369 2.15214 A17 2.09442 -0.00162 0.00000 -0.00362 -0.00362 2.09080 A18 2.04032 -0.00003 0.00000 -0.00007 -0.00007 2.04025 A19 1.94261 -0.00042 0.00000 -0.00094 -0.00094 1.94167 A20 1.91350 -0.00034 0.00000 -0.00076 -0.00076 1.91274 A21 1.91487 0.00059 0.00000 0.00131 0.00131 1.91618 A22 1.89888 0.00051 0.00000 0.00113 0.00113 1.90001 A23 1.94036 -0.00021 0.00000 -0.00046 -0.00046 1.93990 A24 1.85124 -0.00011 0.00000 -0.00025 -0.00025 1.85099 A25 1.97281 -0.00055 0.00000 -0.00124 -0.00124 1.97158 A26 1.91144 -0.00034 0.00000 -0.00075 -0.00075 1.91069 A27 1.90489 0.00065 0.00000 0.00146 0.00146 1.90635 A28 1.89168 0.00058 0.00000 0.00129 0.00129 1.89297 A29 1.93045 -0.00020 0.00000 -0.00044 -0.00044 1.93002 A30 1.84834 -0.00013 0.00000 -0.00029 -0.00029 1.84805 D1 2.14914 -0.00018 0.00000 -0.00041 -0.00041 2.14873 D2 0.14055 0.00011 0.00000 0.00026 0.00026 0.14081 D3 -1.98715 -0.00021 0.00000 -0.00046 -0.00046 -1.98761 D4 0.13392 0.00009 0.00000 0.00021 0.00021 0.13413 D5 -1.87466 0.00039 0.00000 0.00087 0.00087 -1.87379 D6 2.28082 0.00007 0.00000 0.00016 0.00015 2.28098 D7 -2.01011 0.00022 0.00000 0.00049 0.00049 -2.00962 D8 2.26448 0.00052 0.00000 0.00116 0.00116 2.26564 D9 0.13679 0.00020 0.00000 0.00044 0.00044 0.13722 D10 1.36494 -0.00005 0.00000 -0.00011 -0.00011 1.36483 D11 -2.81651 0.00009 0.00000 0.00019 0.00019 -2.81631 D12 -0.79010 0.00009 0.00000 0.00021 0.00021 -0.78989 D13 -2.91005 -0.00042 0.00000 -0.00093 -0.00093 -2.91098 D14 -0.80831 -0.00028 0.00000 -0.00063 -0.00063 -0.80894 D15 1.21810 -0.00028 0.00000 -0.00062 -0.00062 1.21748 D16 -0.76157 -0.00064 0.00000 -0.00142 -0.00142 -0.76299 D17 1.34017 -0.00050 0.00000 -0.00112 -0.00112 1.33905 D18 -2.91661 -0.00050 0.00000 -0.00111 -0.00111 -2.91771 D19 0.55447 0.00073 0.00000 0.00162 0.00162 0.55609 D20 -1.55655 0.00059 0.00000 0.00133 0.00133 -1.55522 D21 2.71052 0.00057 0.00000 0.00127 0.00127 2.71179 D22 2.70838 0.00049 0.00000 0.00109 0.00109 2.70947 D23 0.59736 0.00036 0.00000 0.00080 0.00079 0.59816 D24 -1.41876 0.00033 0.00000 0.00074 0.00074 -1.41802 D25 -1.57308 0.00010 0.00000 0.00021 0.00022 -1.57286 D26 2.59909 -0.00003 0.00000 -0.00008 -0.00008 2.59901 D27 0.58297 -0.00006 0.00000 -0.00013 -0.00013 0.58284 D28 -0.01241 0.00008 0.00000 0.00019 0.00019 -0.01223 D29 3.12786 0.00062 0.00000 0.00139 0.00139 3.12925 D30 -3.14020 -0.00043 0.00000 -0.00096 -0.00096 -3.14116 D31 0.00007 0.00011 0.00000 0.00024 0.00024 0.00031 D32 2.48940 0.00027 0.00000 0.00061 0.00061 2.49001 D33 -1.67160 -0.00011 0.00000 -0.00024 -0.00024 -1.67184 D34 0.34751 -0.00004 0.00000 -0.00008 -0.00008 0.34743 D35 -0.66515 0.00077 0.00000 0.00172 0.00172 -0.66344 D36 1.45704 0.00039 0.00000 0.00087 0.00087 1.45791 D37 -2.80704 0.00046 0.00000 0.00103 0.00103 -2.80601 D38 0.73007 -0.00098 0.00000 -0.00218 -0.00218 0.72790 D39 -1.38026 -0.00062 0.00000 -0.00138 -0.00138 -1.38164 D40 2.87051 -0.00067 0.00000 -0.00149 -0.00149 2.86902 D41 -2.41276 -0.00047 0.00000 -0.00105 -0.00105 -2.41381 D42 1.76009 -0.00011 0.00000 -0.00025 -0.00025 1.75984 D43 -0.27233 -0.00016 0.00000 -0.00036 -0.00036 -0.27269 Item Value Threshold Converged? Maximum Force 0.022407 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.033810 0.001800 NO RMS Displacement 0.008140 0.001200 NO Predicted change in Energy=-2.114607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682982 -1.279611 -0.079666 2 1 0 1.066882 -1.491123 -1.097030 3 1 0 1.004540 -2.130155 0.550036 4 6 0 -0.857163 -1.229619 -0.128481 5 1 0 -1.271901 -1.966363 0.584946 6 1 0 -1.188157 -1.561196 -1.132317 7 6 0 -0.625283 1.290776 -0.291512 8 1 0 -1.141664 2.150824 -0.707325 9 6 0 0.714906 1.227822 -0.162610 10 1 0 1.381695 2.025564 -0.473812 11 6 0 1.349723 0.007774 0.437461 12 1 0 1.252782 0.059316 1.542853 13 6 0 -1.485233 0.147929 0.162073 14 1 0 -1.661170 0.251890 1.254186 15 1 0 -2.484311 0.200453 -0.312192 16 1 0 2.435116 -0.021943 0.226652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107766 0.000000 3 H 1.106050 1.767787 0.000000 4 C 1.541730 2.169890 2.176531 0.000000 5 H 2.175984 2.919727 2.282593 1.106245 0.000000 6 H 2.165301 2.256404 2.821692 1.107784 1.766399 7 C 2.891941 3.354287 3.881660 2.536284 3.434421 8 H 3.935883 4.277070 4.951154 3.441424 4.317193 9 C 2.509008 2.896497 3.444962 2.917462 3.835240 10 H 3.401137 3.585330 4.296569 3.965849 4.908974 11 C 1.539261 2.163644 2.168540 2.592639 3.285100 12 H 2.179441 3.067148 2.416835 2.984389 3.375646 13 C 2.607195 3.284071 3.396932 1.541600 2.166694 14 H 3.101565 4.001072 3.643620 2.180152 2.349480 15 H 3.503770 4.011032 4.283369 2.174044 2.640055 16 H 2.178423 2.404721 2.568206 3.524727 4.201323 6 7 8 9 10 6 H 0.000000 7 C 3.026140 0.000000 8 H 3.736559 1.085926 0.000000 9 C 3.512919 1.347844 2.143712 0.000000 10 H 4.461234 2.145020 2.537235 1.085286 0.000000 11 C 3.371454 2.465389 3.479973 1.500532 2.214253 12 H 3.967465 2.899744 3.895008 2.136193 2.819519 13 C 2.164441 1.500451 2.210313 2.472286 3.485562 14 H 3.034207 2.131085 2.779094 2.933511 3.923127 15 H 2.335814 2.155277 2.400579 3.363458 4.278219 16 H 4.164637 3.370128 4.287958 2.161611 2.406788 11 12 13 14 15 11 C 0.000000 12 H 1.110830 0.000000 13 C 2.851746 3.067757 0.000000 14 H 3.129234 2.934541 1.111068 0.000000 15 H 3.911384 4.174563 1.107178 1.770239 0.000000 16 H 1.106075 1.771129 3.924558 4.232064 4.953844 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 0.690901 -1.251782 -0.207633 2 1 0 0.989214 -1.410993 -1.262530 3 1 0 1.043755 -2.141782 0.346210 4 6 0 -0.846985 -1.174858 -0.130703 5 1 0 -1.219106 -1.944440 0.571471 6 1 0 -1.262565 -1.443444 -1.121834 7 6 0 -0.577775 1.346769 -0.171415 8 1 0 -1.107790 2.237135 -0.496329 9 6 0 0.766854 1.255490 -0.153424 10 1 0 1.423073 2.059075 -0.471972 11 6 0 1.422136 -0.006609 0.325437 12 1 0 1.413528 -0.016621 1.436188 13 6 0 -1.422287 0.193608 0.285062 14 1 0 -1.509615 0.237924 1.391806 15 1 0 -2.454316 0.288789 -0.104423 16 1 0 2.486755 -0.041344 0.027476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012435 4.5730158 2.5593333 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 146.2646273202 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.000388 -0.000042 -0.024115 Ang= -2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161017770560E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.000610301 0.000363536 0.000285260 2 1 -0.000161687 0.000218959 0.000030684 3 1 0.000000853 -0.000026664 -0.000213683 4 6 0.000551504 0.000313881 0.000025057 5 1 -0.000005089 0.000134917 -0.000005966 6 1 0.000182904 -0.000044706 0.000090698 7 6 0.012626141 -0.001034916 0.001241465 8 1 0.000992014 -0.000759643 0.000076044 9 6 -0.012661138 0.000289318 -0.000903881 10 1 -0.001089587 -0.000444367 0.000360215 11 6 -0.001277625 0.000486002 -0.000522152 12 1 -0.000034199 0.000104253 -0.000118098 13 6 0.001265233 0.000485151 -0.000463119 14 1 0.000323105 -0.000009789 -0.000050950 15 1 0.000040518 0.000012051 0.000227198 16 1 -0.000142646 -0.000087982 -0.000058773 ------------------------------------------------------------------- Cartesian Forces: Max 0.012661138 RMS 0.002629562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013876597 RMS 0.001560710 Search for a local minimum. Step number 91 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 10 11 12 13 14 15 91 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817573 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09337 -0.00013 0.00000 -0.00045 -0.00045 2.09292 R2 2.09013 -0.00010 0.00000 -0.00036 -0.00036 2.08977 R3 2.91345 -0.00216 0.00000 -0.00778 -0.00778 2.90566 R4 2.90878 -0.00105 0.00000 -0.00380 -0.00380 2.90498 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09341 -0.00012 0.00000 -0.00044 -0.00044 2.09296 R7 2.91320 -0.00103 0.00000 -0.00372 -0.00373 2.90948 R8 2.05210 -0.00110 0.00000 -0.00397 -0.00397 2.04813 R9 2.54706 -0.01388 0.00000 -0.05000 -0.05000 2.49706 R10 2.83544 -0.00098 0.00000 -0.00354 -0.00354 2.83190 R11 2.05089 -0.00110 0.00000 -0.00396 -0.00396 2.04693 R12 2.83559 -0.00098 0.00000 -0.00352 -0.00352 2.83207 R13 2.09916 -0.00011 0.00000 -0.00040 -0.00040 2.09877 R14 2.09018 -0.00013 0.00000 -0.00046 -0.00046 2.08972 R15 2.09961 -0.00010 0.00000 -0.00037 -0.00037 2.09925 R16 2.09226 -0.00013 0.00000 -0.00048 -0.00048 2.09178 A1 1.84968 -0.00017 0.00000 -0.00060 -0.00060 1.84908 A2 1.90002 0.00014 0.00000 0.00052 0.00052 1.90054 A3 1.89454 0.00034 0.00000 0.00124 0.00124 1.89578 A4 1.91069 0.00054 0.00000 0.00193 0.00193 1.91262 A5 1.90282 0.00045 0.00000 0.00162 0.00163 1.90445 A6 2.00009 -0.00124 0.00000 -0.00445 -0.00445 1.99564 A7 1.90976 0.00064 0.00000 0.00230 0.00230 1.91206 A8 1.89386 0.00014 0.00000 0.00051 0.00051 1.89437 A9 2.01529 -0.00141 0.00000 -0.00509 -0.00509 2.01020 A10 1.84734 -0.00019 0.00000 -0.00067 -0.00067 1.84667 A11 1.89739 0.00039 0.00000 0.00140 0.00140 1.89879 A12 1.89286 0.00052 0.00000 0.00187 0.00187 1.89472 A13 2.14889 -0.00102 0.00000 -0.00367 -0.00367 2.14522 A14 2.03360 0.00004 0.00000 0.00013 0.00013 2.03373 A15 2.10063 0.00098 0.00000 0.00353 0.00353 2.10416 A16 2.15214 -0.00102 0.00000 -0.00368 -0.00368 2.14845 A17 2.09080 0.00100 0.00000 0.00361 0.00361 2.09441 A18 2.04025 0.00002 0.00000 0.00007 0.00007 2.04032 A19 1.94167 0.00024 0.00000 0.00087 0.00087 1.94254 A20 1.91274 0.00024 0.00000 0.00087 0.00087 1.91361 A21 1.91618 -0.00039 0.00000 -0.00140 -0.00140 1.91478 A22 1.90001 -0.00029 0.00000 -0.00103 -0.00103 1.89898 A23 1.93990 0.00011 0.00000 0.00040 0.00040 1.94030 A24 1.85099 0.00007 0.00000 0.00027 0.00027 1.85126 A25 1.97158 0.00033 0.00000 0.00117 0.00117 1.97275 A26 1.91069 0.00018 0.00000 0.00064 0.00064 1.91133 A27 1.90635 -0.00037 0.00000 -0.00133 -0.00133 1.90502 A28 1.89297 -0.00040 0.00000 -0.00142 -0.00143 1.89154 A29 1.93002 0.00017 0.00000 0.00060 0.00060 1.93062 A30 1.84805 0.00008 0.00000 0.00030 0.00030 1.84835 D1 2.14873 0.00027 0.00000 0.00097 0.00097 2.14970 D2 0.14081 0.00007 0.00000 0.00026 0.00026 0.14107 D3 -1.98761 0.00026 0.00000 0.00094 0.00094 -1.98667 D4 0.13413 0.00010 0.00000 0.00035 0.00035 0.13448 D5 -1.87379 -0.00010 0.00000 -0.00037 -0.00037 -1.87416 D6 2.28098 0.00009 0.00000 0.00032 0.00031 2.28129 D7 -2.00962 -0.00002 0.00000 -0.00009 -0.00009 -2.00971 D8 2.26564 -0.00022 0.00000 -0.00080 -0.00080 2.26484 D9 0.13722 -0.00003 0.00000 -0.00011 -0.00012 0.13711 D10 1.36483 -0.00009 0.00000 -0.00033 -0.00033 1.36450 D11 -2.81631 -0.00013 0.00000 -0.00048 -0.00048 -2.81679 D12 -0.78989 -0.00013 0.00000 -0.00046 -0.00046 -0.79035 D13 -2.91098 0.00014 0.00000 0.00049 0.00049 -2.91049 D14 -0.80894 0.00009 0.00000 0.00034 0.00034 -0.80860 D15 1.21748 0.00010 0.00000 0.00036 0.00036 1.21784 D16 -0.76299 0.00031 0.00000 0.00111 0.00111 -0.76189 D17 1.33905 0.00027 0.00000 0.00096 0.00096 1.34001 D18 -2.91771 0.00027 0.00000 0.00098 0.00098 -2.91674 D19 0.55609 -0.00040 0.00000 -0.00145 -0.00145 0.55464 D20 -1.55522 -0.00024 0.00000 -0.00087 -0.00087 -1.55609 D21 2.71179 -0.00023 0.00000 -0.00084 -0.00084 2.71095 D22 2.70947 -0.00027 0.00000 -0.00096 -0.00097 2.70850 D23 0.59816 -0.00011 0.00000 -0.00039 -0.00039 0.59777 D24 -1.41802 -0.00010 0.00000 -0.00036 -0.00036 -1.41837 D25 -1.57286 -0.00001 0.00000 -0.00004 -0.00004 -1.57290 D26 2.59901 0.00015 0.00000 0.00053 0.00053 2.59955 D27 0.58284 0.00016 0.00000 0.00056 0.00056 0.58341 D28 -0.01223 0.00008 0.00000 0.00030 0.00030 -0.01192 D29 3.12925 -0.00022 0.00000 -0.00081 -0.00081 3.12844 D30 -3.14116 0.00047 0.00000 0.00168 0.00168 -3.13948 D31 0.00031 0.00016 0.00000 0.00057 0.00057 0.00088 D32 2.49001 -0.00033 0.00000 -0.00119 -0.00119 2.48882 D33 -1.67184 -0.00017 0.00000 -0.00061 -0.00061 -1.67245 D34 0.34743 -0.00021 0.00000 -0.00074 -0.00075 0.34669 D35 -0.66344 -0.00070 0.00000 -0.00251 -0.00251 -0.66594 D36 1.45791 -0.00053 0.00000 -0.00193 -0.00193 1.45598 D37 -2.80601 -0.00057 0.00000 -0.00206 -0.00206 -2.80807 D38 0.72790 0.00052 0.00000 0.00189 0.00189 0.72978 D39 -1.38164 0.00026 0.00000 0.00093 0.00093 -1.38071 D40 2.86902 0.00028 0.00000 0.00099 0.00100 2.87001 D41 -2.41381 0.00023 0.00000 0.00084 0.00084 -2.41297 D42 1.75984 -0.00003 0.00000 -0.00012 -0.00012 1.75973 D43 -0.27269 -0.00001 0.00000 -0.00005 -0.00005 -0.27274 Item Value Threshold Converged? Maximum Force 0.013877 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.033762 0.001800 NO RMS Displacement 0.008178 0.001200 NO Predicted change in Energy=-5.432092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680818 -1.280017 -0.080147 2 1 0 1.064977 -1.490771 -1.097309 3 1 0 1.004762 -2.129784 0.549042 4 6 0 -0.855240 -1.230579 -0.128418 5 1 0 -1.271881 -1.966343 0.584640 6 1 0 -1.186874 -1.561784 -1.131906 7 6 0 -0.612338 1.286659 -0.289651 8 1 0 -1.124215 2.147044 -0.704853 9 6 0 0.701506 1.225088 -0.162814 10 1 0 1.363829 2.023857 -0.473615 11 6 0 1.340331 0.008958 0.436301 12 1 0 1.243094 0.061156 1.541425 13 6 0 -1.475627 0.148189 0.162407 14 1 0 -1.650601 0.253442 1.254353 15 1 0 -2.474355 0.204261 -0.311595 16 1 0 2.425556 -0.017039 0.225401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107526 0.000000 3 H 1.105858 1.767042 0.000000 4 C 1.537612 2.166491 2.174197 0.000000 5 H 2.173941 2.918224 2.282781 1.106070 0.000000 6 H 2.161911 2.253236 2.819836 1.107549 1.765623 7 C 2.881661 3.343623 3.871756 2.534064 3.432404 8 H 3.923410 4.263834 4.939236 3.436998 4.313299 9 C 2.506555 2.895045 3.442945 2.907738 3.825987 10 H 3.396602 3.582027 4.292725 3.954084 4.897813 11 C 1.537249 2.162630 2.167841 2.583775 3.278334 12 H 2.178164 3.066451 2.416991 2.976569 3.369168 13 C 2.597856 3.275323 3.389834 1.539629 2.165880 14 H 3.093203 3.993364 3.637057 2.178755 2.349338 15 H 3.494533 4.002168 4.276998 2.171140 2.638314 16 H 2.175451 2.402628 2.566533 3.515891 4.195221 6 7 8 9 10 6 H 0.000000 7 C 3.025411 0.000000 8 H 3.733859 1.083824 0.000000 9 C 3.503109 1.321387 2.115907 0.000000 10 H 4.449298 2.117201 2.501801 1.083190 0.000000 11 C 3.363520 2.443857 3.456534 1.498669 2.210953 12 H 3.960477 2.880508 3.873092 2.133656 2.815521 13 C 2.163939 1.498578 2.207046 2.450589 3.461960 14 H 3.033862 2.128256 2.775121 2.912879 3.899619 15 H 2.334401 2.153874 2.398320 3.339209 4.250745 16 H 4.156701 3.345699 4.260223 2.160079 2.404400 11 12 13 14 15 11 C 0.000000 12 H 1.110621 0.000000 13 C 2.832670 3.049706 0.000000 14 H 3.110411 2.914251 1.110873 0.000000 15 H 3.892213 4.156151 1.106924 1.770080 0.000000 16 H 1.105834 1.770947 3.905188 4.212714 4.934213 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 0.624387 -1.284881 -0.206987 2 1 0 0.914537 -1.459115 -1.261534 3 1 0 0.934042 -2.190556 0.346897 4 6 0 -0.903548 -1.130834 -0.129950 5 1 0 -1.316063 -1.878877 0.572656 6 1 0 -1.332828 -1.378372 -1.120459 7 6 0 -0.495890 1.369873 -0.171885 8 1 0 -0.975511 2.285726 -0.497231 9 6 0 0.816117 1.213762 -0.153686 10 1 0 1.507909 1.984070 -0.472040 11 6 0 1.410734 -0.075887 0.325110 12 1 0 1.401390 -0.083896 1.435663 13 6 0 -1.400927 0.266066 0.284466 14 1 0 -1.484830 0.316850 1.391001 15 1 0 -2.426190 0.416670 -0.104679 16 1 0 2.472302 -0.161095 0.027317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6385470 4.6040990 2.5802102 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 146.5916925244 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 0.000377 0.000014 0.025372 Ang= 2.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.139404308902E-02 A.U. after 10 cycles NFock= 9 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 0.000932823 -0.000755382 0.000084085 2 1 0.000115860 0.000123277 -0.000212111 3 1 0.000169674 -0.000195681 -0.000080315 4 6 -0.001008155 -0.000598125 -0.000226168 5 1 -0.000153372 -0.000011132 0.000128668 6 1 -0.000108066 -0.000121628 -0.000138693 7 6 -0.020384278 0.001524493 -0.002405040 8 1 -0.001541618 0.000897200 -0.000871960 9 6 0.020543158 -0.000251093 0.001820161 10 1 0.001721139 0.000944634 -0.000085998 11 6 0.001951967 -0.000931104 0.000994622 12 1 0.000083293 0.000000588 0.000171920 13 6 -0.002342665 -0.000610536 0.000359757 14 1 0.000115274 -0.000095695 0.000210467 15 1 -0.000316144 0.000109073 0.000215730 16 1 0.000221109 -0.000028890 0.000034876 ------------------------------------------------------------------- Cartesian Forces: Max 0.020543158 RMS 0.004262002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022408261 RMS 0.002518943 Search for a local minimum. Step number 92 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 10 11 12 13 14 15 92 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814176 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09292 0.00021 0.00000 0.00047 0.00047 2.09339 R2 2.08977 0.00015 0.00000 0.00034 0.00034 2.09011 R3 2.90566 0.00349 0.00000 0.00779 0.00778 2.91345 R4 2.90498 0.00171 0.00000 0.00383 0.00383 2.90881 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09296 0.00019 0.00000 0.00043 0.00043 2.09340 R7 2.90948 0.00167 0.00000 0.00372 0.00371 2.91319 R8 2.04813 0.00177 0.00000 0.00396 0.00396 2.05209 R9 2.49706 0.02241 0.00000 0.05000 0.05000 2.54706 R10 2.83190 0.00159 0.00000 0.00354 0.00354 2.83545 R11 2.04693 0.00177 0.00000 0.00396 0.00396 2.05089 R12 2.83207 0.00159 0.00000 0.00354 0.00354 2.83561 R13 2.09877 0.00016 0.00000 0.00037 0.00037 2.09914 R14 2.08972 0.00021 0.00000 0.00047 0.00047 2.09019 R15 2.09925 0.00018 0.00000 0.00040 0.00040 2.09965 R16 2.09178 0.00020 0.00000 0.00044 0.00044 2.09223 A1 1.84908 0.00027 0.00000 0.00061 0.00061 1.84969 A2 1.90054 -0.00025 0.00000 -0.00056 -0.00056 1.89998 A3 1.89578 -0.00060 0.00000 -0.00133 -0.00133 1.89445 A4 1.91262 -0.00085 0.00000 -0.00189 -0.00189 1.91073 A5 1.90445 -0.00069 0.00000 -0.00155 -0.00154 1.90291 A6 1.99564 0.00200 0.00000 0.00446 0.00446 2.00009 A7 1.91206 -0.00101 0.00000 -0.00226 -0.00226 1.90980 A8 1.89437 -0.00023 0.00000 -0.00050 -0.00050 1.89387 A9 2.01020 0.00223 0.00000 0.00497 0.00497 2.01517 A10 1.84667 0.00031 0.00000 0.00069 0.00069 1.84736 A11 1.89879 -0.00064 0.00000 -0.00142 -0.00142 1.89737 A12 1.89472 -0.00080 0.00000 -0.00178 -0.00178 1.89294 A13 2.14522 0.00167 0.00000 0.00372 0.00371 2.14894 A14 2.03373 -0.00003 0.00000 -0.00007 -0.00007 2.03366 A15 2.10416 -0.00163 0.00000 -0.00363 -0.00363 2.10053 A16 2.14845 0.00166 0.00000 0.00370 0.00370 2.15215 A17 2.09441 -0.00163 0.00000 -0.00363 -0.00362 2.09079 A18 2.04032 -0.00003 0.00000 -0.00007 -0.00007 2.04025 A19 1.94254 -0.00042 0.00000 -0.00094 -0.00094 1.94160 A20 1.91361 -0.00034 0.00000 -0.00077 -0.00077 1.91285 A21 1.91478 0.00059 0.00000 0.00131 0.00131 1.91609 A22 1.89898 0.00050 0.00000 0.00113 0.00113 1.90011 A23 1.94030 -0.00021 0.00000 -0.00046 -0.00046 1.93984 A24 1.85126 -0.00011 0.00000 -0.00025 -0.00025 1.85101 A25 1.97275 -0.00055 0.00000 -0.00124 -0.00124 1.97152 A26 1.91133 -0.00034 0.00000 -0.00075 -0.00075 1.91058 A27 1.90502 0.00065 0.00000 0.00146 0.00146 1.90648 A28 1.89154 0.00058 0.00000 0.00130 0.00130 1.89284 A29 1.93062 -0.00020 0.00000 -0.00044 -0.00044 1.93018 A30 1.84835 -0.00013 0.00000 -0.00029 -0.00029 1.84806 D1 2.14970 -0.00019 0.00000 -0.00042 -0.00042 2.14929 D2 0.14107 0.00011 0.00000 0.00025 0.00025 0.14131 D3 -1.98667 -0.00021 0.00000 -0.00047 -0.00047 -1.98714 D4 0.13448 0.00009 0.00000 0.00020 0.00020 0.13468 D5 -1.87416 0.00039 0.00000 0.00087 0.00087 -1.87329 D6 2.28129 0.00007 0.00000 0.00015 0.00015 2.28144 D7 -2.00971 0.00022 0.00000 0.00049 0.00049 -2.00922 D8 2.26484 0.00052 0.00000 0.00116 0.00116 2.26600 D9 0.13711 0.00020 0.00000 0.00044 0.00044 0.13755 D10 1.36450 -0.00005 0.00000 -0.00010 -0.00011 1.36439 D11 -2.81679 0.00009 0.00000 0.00019 0.00019 -2.81660 D12 -0.79035 0.00009 0.00000 0.00021 0.00021 -0.79015 D13 -2.91049 -0.00042 0.00000 -0.00093 -0.00093 -2.91142 D14 -0.80860 -0.00028 0.00000 -0.00063 -0.00063 -0.80923 D15 1.21784 -0.00028 0.00000 -0.00062 -0.00062 1.21722 D16 -0.76189 -0.00064 0.00000 -0.00142 -0.00142 -0.76331 D17 1.34001 -0.00050 0.00000 -0.00112 -0.00112 1.33888 D18 -2.91674 -0.00050 0.00000 -0.00111 -0.00111 -2.91785 D19 0.55464 0.00073 0.00000 0.00162 0.00162 0.55626 D20 -1.55609 0.00059 0.00000 0.00132 0.00132 -1.55477 D21 2.71095 0.00057 0.00000 0.00127 0.00127 2.71221 D22 2.70850 0.00049 0.00000 0.00109 0.00109 2.70959 D23 0.59777 0.00035 0.00000 0.00079 0.00079 0.59856 D24 -1.41837 0.00033 0.00000 0.00074 0.00073 -1.41764 D25 -1.57290 0.00010 0.00000 0.00021 0.00021 -1.57269 D26 2.59955 -0.00004 0.00000 -0.00009 -0.00008 2.59946 D27 0.58341 -0.00006 0.00000 -0.00014 -0.00014 0.58327 D28 -0.01192 0.00008 0.00000 0.00018 0.00018 -0.01174 D29 3.12844 0.00062 0.00000 0.00138 0.00138 3.12982 D30 -3.13948 -0.00044 0.00000 -0.00097 -0.00098 -3.14046 D31 0.00088 0.00010 0.00000 0.00023 0.00023 0.00110 D32 2.48882 0.00027 0.00000 0.00061 0.00061 2.48943 D33 -1.67245 -0.00010 0.00000 -0.00023 -0.00023 -1.67267 D34 0.34669 -0.00003 0.00000 -0.00007 -0.00007 0.34662 D35 -0.66594 0.00078 0.00000 0.00173 0.00173 -0.66421 D36 1.45598 0.00040 0.00000 0.00089 0.00089 1.45687 D37 -2.80807 0.00047 0.00000 0.00105 0.00105 -2.80703 D38 0.72978 -0.00097 0.00000 -0.00217 -0.00217 0.72762 D39 -1.38071 -0.00061 0.00000 -0.00137 -0.00137 -1.38207 D40 2.87001 -0.00066 0.00000 -0.00148 -0.00148 2.86854 D41 -2.41297 -0.00047 0.00000 -0.00104 -0.00104 -2.41401 D42 1.75973 -0.00011 0.00000 -0.00024 -0.00024 1.75949 D43 -0.27274 -0.00016 0.00000 -0.00035 -0.00035 -0.27308 Item Value Threshold Converged? Maximum Force 0.022408 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.033811 0.001800 NO RMS Displacement 0.008140 0.001200 NO Predicted change in Energy=-2.107436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682929 -1.279549 -0.079751 2 1 0 1.066756 -1.490624 -1.097244 3 1 0 1.004627 -2.130297 0.549584 4 6 0 -0.857224 -1.229658 -0.128468 5 1 0 -1.271915 -1.966306 0.585086 6 1 0 -1.188275 -1.561354 -1.132239 7 6 0 -0.625250 1.290646 -0.291917 8 1 0 -1.141571 2.150467 -0.708259 9 6 0 0.714895 1.227853 -0.162453 10 1 0 1.381722 2.025704 -0.473286 11 6 0 1.349613 0.007764 0.437666 12 1 0 1.252641 0.059208 1.543043 13 6 0 -1.485186 0.147938 0.162057 14 1 0 -1.660547 0.252057 1.254265 15 1 0 -2.484487 0.200459 -0.311692 16 1 0 2.435016 -0.021969 0.226868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107776 0.000000 3 H 1.106040 1.767791 0.000000 4 C 1.541730 2.169868 2.176555 0.000000 5 H 2.176019 2.919913 2.282717 1.106245 0.000000 6 H 2.165305 2.256411 2.821532 1.107779 1.766405 7 C 2.891755 3.353639 3.881684 2.536230 3.434391 8 H 3.935585 4.276162 4.951088 3.441258 4.317122 9 C 2.508969 2.896162 3.445012 2.917546 3.835215 10 H 3.401158 3.585121 4.296604 3.966000 4.908980 11 C 1.539274 2.163590 2.168604 2.592653 3.284980 12 H 2.179519 3.067189 2.417106 2.984401 3.375466 13 C 2.607088 3.283767 3.397013 1.541594 2.166671 14 H 3.101176 4.000589 3.643534 2.180082 2.349461 15 H 3.503818 4.011007 4.283472 2.174119 2.639964 16 H 2.178379 2.404653 2.568113 3.524716 4.201203 6 7 8 9 10 6 H 0.000000 7 C 3.026060 0.000000 8 H 3.736249 1.085919 0.000000 9 C 3.513149 1.347847 2.143732 0.000000 10 H 4.461624 2.145027 2.537279 1.085284 0.000000 11 C 3.371589 2.465393 3.479988 1.500542 2.214260 12 H 3.967546 2.899999 3.895379 2.136263 2.819460 13 C 2.164495 1.500454 2.210349 2.472221 3.485516 14 H 3.034287 2.131006 2.779351 2.932915 3.922455 15 H 2.336118 2.155379 2.400670 3.363607 4.278457 16 H 4.164747 3.370064 4.287880 2.161584 2.406784 11 12 13 14 15 11 C 0.000000 12 H 1.110814 0.000000 13 C 2.851613 3.067685 0.000000 14 H 3.128511 2.933811 1.111085 0.000000 15 H 3.911393 4.174460 1.107158 1.770243 0.000000 16 H 1.106083 1.771134 3.924417 4.231344 4.953891 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 0.688913 -1.252761 -0.207817 2 1 0 0.986804 -1.411942 -1.262847 3 1 0 1.040558 -2.143510 0.345569 4 6 0 -0.848847 -1.173579 -0.130639 5 1 0 -1.222025 -1.942528 0.571667 6 1 0 -1.264992 -1.441606 -1.121678 7 6 0 -0.575703 1.347564 -0.171703 8 1 0 -1.104364 2.238560 -0.497071 9 6 0 0.768790 1.254343 -0.153275 10 1 0 1.426283 2.057019 -0.471484 11 6 0 1.422081 -0.008825 0.325522 12 1 0 1.413531 -0.018965 1.436257 13 6 0 -1.421895 0.195802 0.285204 14 1 0 -1.508462 0.240348 1.392015 15 1 0 -2.453997 0.292558 -0.103645 16 1 0 2.486627 -0.045201 0.027466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6013881 4.5730016 2.5594805 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 146.2655420767 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 -0.000388 -0.000041 -0.024602 Ang= -2.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161208159167E-02 A.U. after 10 cycles NFock= 9 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 -0.000608514 0.000365794 0.000275789 2 1 -0.000161610 0.000213938 0.000032126 3 1 0.000000357 -0.000023647 -0.000209288 4 6 0.000552737 0.000313900 0.000029440 5 1 -0.000002683 0.000132304 -0.000007312 6 1 0.000180153 -0.000042326 0.000090725 7 6 0.012622641 -0.001027031 0.001261814 8 1 0.000991308 -0.000756485 0.000083134 9 6 -0.012659391 0.000284668 -0.000915171 10 1 -0.001088814 -0.000449358 0.000348942 11 6 -0.001273492 0.000487302 -0.000526367 12 1 -0.000039485 0.000101908 -0.000118190 13 6 0.001270158 0.000482564 -0.000459020 14 1 0.000314221 -0.000008908 -0.000052934 15 1 0.000044062 0.000010921 0.000219233 16 1 -0.000141649 -0.000085542 -0.000052921 ------------------------------------------------------------------- Cartesian Forces: Max 0.012659391 RMS 0.002629129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013874402 RMS 0.001560397 Search for a local minimum. Step number 93 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 10 11 12 13 14 15 93 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817527 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09339 -0.00013 0.00000 -0.00046 -0.00046 2.09294 R2 2.09011 -0.00010 0.00000 -0.00036 -0.00036 2.08975 R3 2.91345 -0.00216 0.00000 -0.00778 -0.00778 2.90566 R4 2.90881 -0.00106 0.00000 -0.00380 -0.00380 2.90500 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09340 -0.00012 0.00000 -0.00044 -0.00044 2.09295 R7 2.91319 -0.00103 0.00000 -0.00372 -0.00372 2.90947 R8 2.05209 -0.00110 0.00000 -0.00397 -0.00397 2.04812 R9 2.54706 -0.01387 0.00000 -0.05000 -0.05000 2.49707 R10 2.83545 -0.00098 0.00000 -0.00354 -0.00354 2.83191 R11 2.05089 -0.00110 0.00000 -0.00396 -0.00396 2.04693 R12 2.83561 -0.00098 0.00000 -0.00352 -0.00352 2.83209 R13 2.09914 -0.00011 0.00000 -0.00039 -0.00039 2.09874 R14 2.09019 -0.00013 0.00000 -0.00046 -0.00046 2.08974 R15 2.09965 -0.00010 0.00000 -0.00037 -0.00037 2.09928 R16 2.09223 -0.00013 0.00000 -0.00048 -0.00048 2.09175 A1 1.84969 -0.00017 0.00000 -0.00060 -0.00060 1.84909 A2 1.89998 0.00014 0.00000 0.00052 0.00052 1.90050 A3 1.89445 0.00034 0.00000 0.00124 0.00124 1.89569 A4 1.91073 0.00053 0.00000 0.00193 0.00193 1.91266 A5 1.90291 0.00045 0.00000 0.00162 0.00163 1.90453 A6 2.00009 -0.00124 0.00000 -0.00445 -0.00446 1.99564 A7 1.90980 0.00064 0.00000 0.00230 0.00230 1.91211 A8 1.89387 0.00014 0.00000 0.00051 0.00051 1.89438 A9 2.01517 -0.00141 0.00000 -0.00508 -0.00509 2.01008 A10 1.84736 -0.00019 0.00000 -0.00067 -0.00067 1.84669 A11 1.89737 0.00039 0.00000 0.00140 0.00140 1.89877 A12 1.89294 0.00052 0.00000 0.00186 0.00186 1.89481 A13 2.14894 -0.00102 0.00000 -0.00367 -0.00367 2.14526 A14 2.03366 0.00004 0.00000 0.00013 0.00013 2.03379 A15 2.10053 0.00098 0.00000 0.00352 0.00353 2.10405 A16 2.15215 -0.00102 0.00000 -0.00368 -0.00368 2.14847 A17 2.09079 0.00100 0.00000 0.00361 0.00361 2.09440 A18 2.04025 0.00002 0.00000 0.00007 0.00007 2.04032 A19 1.94160 0.00024 0.00000 0.00087 0.00087 1.94247 A20 1.91285 0.00024 0.00000 0.00087 0.00087 1.91371 A21 1.91609 -0.00039 0.00000 -0.00139 -0.00139 1.91470 A22 1.90011 -0.00029 0.00000 -0.00103 -0.00103 1.89908 A23 1.93984 0.00011 0.00000 0.00041 0.00041 1.94024 A24 1.85101 0.00007 0.00000 0.00026 0.00026 1.85127 A25 1.97152 0.00033 0.00000 0.00118 0.00118 1.97269 A26 1.91058 0.00018 0.00000 0.00065 0.00065 1.91123 A27 1.90648 -0.00037 0.00000 -0.00134 -0.00134 1.90514 A28 1.89284 -0.00039 0.00000 -0.00142 -0.00142 1.89142 A29 1.93018 0.00016 0.00000 0.00059 0.00059 1.93077 A30 1.84806 0.00008 0.00000 0.00030 0.00030 1.84836 D1 2.14929 0.00027 0.00000 0.00096 0.00096 2.15025 D2 0.14131 0.00007 0.00000 0.00025 0.00025 0.14156 D3 -1.98714 0.00026 0.00000 0.00093 0.00093 -1.98621 D4 0.13468 0.00009 0.00000 0.00033 0.00033 0.13501 D5 -1.87329 -0.00011 0.00000 -0.00038 -0.00038 -1.87367 D6 2.28144 0.00009 0.00000 0.00031 0.00030 2.28174 D7 -2.00922 -0.00003 0.00000 -0.00010 -0.00009 -2.00931 D8 2.26600 -0.00022 0.00000 -0.00081 -0.00081 2.26519 D9 0.13755 -0.00003 0.00000 -0.00012 -0.00012 0.13742 D10 1.36439 -0.00009 0.00000 -0.00032 -0.00033 1.36407 D11 -2.81660 -0.00013 0.00000 -0.00048 -0.00048 -2.81708 D12 -0.79015 -0.00013 0.00000 -0.00046 -0.00046 -0.79061 D13 -2.91142 0.00014 0.00000 0.00050 0.00050 -2.91093 D14 -0.80923 0.00009 0.00000 0.00034 0.00034 -0.80889 D15 1.21722 0.00010 0.00000 0.00036 0.00036 1.21758 D16 -0.76331 0.00031 0.00000 0.00111 0.00111 -0.76220 D17 1.33888 0.00026 0.00000 0.00095 0.00095 1.33984 D18 -2.91785 0.00027 0.00000 0.00097 0.00097 -2.91688 D19 0.55626 -0.00040 0.00000 -0.00146 -0.00146 0.55480 D20 -1.55477 -0.00025 0.00000 -0.00088 -0.00089 -1.55566 D21 2.71221 -0.00024 0.00000 -0.00085 -0.00086 2.71136 D22 2.70959 -0.00027 0.00000 -0.00097 -0.00097 2.70862 D23 0.59856 -0.00011 0.00000 -0.00040 -0.00040 0.59816 D24 -1.41764 -0.00010 0.00000 -0.00037 -0.00037 -1.41801 D25 -1.57269 -0.00001 0.00000 -0.00005 -0.00005 -1.57274 D26 2.59946 0.00015 0.00000 0.00052 0.00052 2.59999 D27 0.58327 0.00015 0.00000 0.00055 0.00055 0.58382 D28 -0.01174 0.00008 0.00000 0.00030 0.00030 -0.01144 D29 3.12982 -0.00023 0.00000 -0.00082 -0.00082 3.12900 D30 -3.14046 0.00046 0.00000 0.00166 0.00166 -3.13880 D31 0.00110 0.00015 0.00000 0.00054 0.00054 0.00165 D32 2.48943 -0.00033 0.00000 -0.00118 -0.00118 2.48825 D33 -1.67267 -0.00017 0.00000 -0.00060 -0.00060 -1.67327 D34 0.34662 -0.00020 0.00000 -0.00073 -0.00073 0.34588 D35 -0.66421 -0.00069 0.00000 -0.00249 -0.00249 -0.66670 D36 1.45687 -0.00053 0.00000 -0.00190 -0.00190 1.45496 D37 -2.80703 -0.00057 0.00000 -0.00204 -0.00204 -2.80907 D38 0.72762 0.00053 0.00000 0.00190 0.00190 0.72951 D39 -1.38207 0.00026 0.00000 0.00095 0.00095 -1.38112 D40 2.86854 0.00028 0.00000 0.00101 0.00101 2.86955 D41 -2.41401 0.00024 0.00000 0.00085 0.00085 -2.41315 D42 1.75949 -0.00003 0.00000 -0.00010 -0.00010 1.75939 D43 -0.27308 -0.00001 0.00000 -0.00003 -0.00003 -0.27312 Item Value Threshold Converged? Maximum Force 0.013874 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.033762 0.001800 NO RMS Displacement 0.008178 0.001200 NO Predicted change in Energy=-5.407456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680766 -1.279956 -0.080234 2 1 0 1.064853 -1.490280 -1.097522 3 1 0 1.004850 -2.129923 0.548596 4 6 0 -0.855298 -1.230616 -0.128404 5 1 0 -1.271893 -1.966286 0.584777 6 1 0 -1.186989 -1.561937 -1.131828 7 6 0 -0.612307 1.286534 -0.290041 8 1 0 -1.124124 2.146696 -0.705763 9 6 0 0.701494 1.225116 -0.162666 10 1 0 1.363855 2.023988 -0.473112 11 6 0 1.340223 0.008947 0.436501 12 1 0 1.242948 0.061049 1.541611 13 6 0 -1.475579 0.148199 0.162396 14 1 0 -1.649991 0.253603 1.254434 15 1 0 -2.474525 0.204268 -0.311103 16 1 0 2.425459 -0.017064 0.225619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107535 0.000000 3 H 1.105848 1.767045 0.000000 4 C 1.537611 2.166470 2.174220 0.000000 5 H 2.173975 2.918405 2.282902 1.106070 0.000000 6 H 2.161914 2.253242 2.819679 1.107543 1.765628 7 C 2.881481 3.342991 3.871781 2.534012 3.432376 8 H 3.923119 4.262943 4.939171 3.436836 4.313230 9 C 2.506513 2.894712 3.442993 2.907816 3.825961 10 H 3.396618 3.581811 4.292755 3.954227 4.897815 11 C 1.537260 2.162576 2.167903 2.583785 3.278213 12 H 2.178238 3.066490 2.417256 2.976573 3.368982 13 C 2.597753 3.275026 3.389913 1.539624 2.165858 14 H 3.092825 3.992893 3.636973 2.178688 2.349320 15 H 3.494579 4.002142 4.277099 2.171213 2.638225 16 H 2.175407 2.402565 2.566440 3.515879 4.195101 6 7 8 9 10 6 H 0.000000 7 C 3.025335 0.000000 8 H 3.733555 1.083817 0.000000 9 C 3.503327 1.321390 2.115927 0.000000 10 H 4.449671 2.117209 2.501845 1.083188 0.000000 11 C 3.363648 2.443863 3.456551 1.498680 2.210960 12 H 3.960549 2.880752 3.873454 2.133725 2.815467 13 C 2.163992 1.498581 2.207082 2.450523 3.461913 14 H 3.033941 2.128177 2.775375 2.912300 3.898967 15 H 2.334699 2.153972 2.398408 3.339350 4.250975 16 H 4.156811 3.345639 4.260150 2.160053 2.404397 11 12 13 14 15 11 C 0.000000 12 H 1.110606 0.000000 13 C 2.832537 3.049626 0.000000 14 H 3.109702 2.913527 1.110890 0.000000 15 H 3.892218 4.156039 1.106904 1.770083 0.000000 16 H 1.105841 1.770951 3.905049 4.212008 4.934258 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 0.621223 -1.286302 -0.207167 2 1 0 0.910805 -1.460750 -1.261844 3 1 0 0.928834 -2.192936 0.346269 4 6 0 -0.906333 -1.128668 -0.129889 5 1 0 -1.320530 -1.875659 0.572845 6 1 0 -1.336361 -1.375237 -1.120309 7 6 0 -0.492581 1.370980 -0.172164 8 1 0 -0.970012 2.287809 -0.497959 9 6 0 0.819056 1.211816 -0.153543 10 1 0 1.512752 1.980543 -0.471570 11 6 0 1.410501 -0.079323 0.325198 12 1 0 1.401192 -0.087451 1.435735 13 6 0 -1.400188 0.269455 0.284604 14 1 0 -1.483289 0.320497 1.391204 15 1 0 -2.425298 0.422537 -0.103922 16 1 0 2.471844 -0.167100 0.027321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6387456 4.6040350 2.5803590 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 146.5926230272 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.000377 0.000015 0.025812 Ang= 2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.139575703301E-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 0.000934659 -0.000753846 0.000074640 2 1 0.000115945 0.000118363 -0.000210973 3 1 0.000169281 -0.000192875 -0.000076072 4 6 -0.001007683 -0.000597957 -0.000221931 5 1 -0.000151007 -0.000013669 0.000127403 6 1 -0.000110895 -0.000119266 -0.000138629 7 6 -0.020385513 0.001528262 -0.002399543 8 1 -0.001542012 0.000899721 -0.000866091 9 6 0.020543785 -0.000251139 0.001822465 10 1 0.001722012 0.000940142 -0.000096008 11 6 0.001955888 -0.000928858 0.000991749 12 1 0.000078183 -0.000001613 0.000171868 13 6 -0.002338548 -0.000613867 0.000363711 14 1 0.000106579 -0.000094895 0.000208759 15 1 -0.000312800 0.000107949 0.000208131 16 1 0.000222127 -0.000026451 0.000040520 ------------------------------------------------------------------- Cartesian Forces: Max 0.020543785 RMS 0.004262096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022409720 RMS 0.002519090 Search for a local minimum. Step number 94 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 10 11 12 13 14 15 94 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814200 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09294 0.00021 0.00000 0.00047 0.00047 2.09341 R2 2.08975 0.00015 0.00000 0.00034 0.00034 2.09009 R3 2.90566 0.00349 0.00000 0.00779 0.00778 2.91345 R4 2.90500 0.00172 0.00000 0.00383 0.00383 2.90883 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09295 0.00019 0.00000 0.00043 0.00043 2.09339 R7 2.90947 0.00166 0.00000 0.00371 0.00371 2.91318 R8 2.04812 0.00177 0.00000 0.00396 0.00396 2.05208 R9 2.49707 0.02241 0.00000 0.05000 0.05000 2.54707 R10 2.83191 0.00159 0.00000 0.00354 0.00355 2.83545 R11 2.04693 0.00177 0.00000 0.00396 0.00396 2.05089 R12 2.83209 0.00159 0.00000 0.00354 0.00354 2.83563 R13 2.09874 0.00016 0.00000 0.00037 0.00037 2.09911 R14 2.08974 0.00021 0.00000 0.00047 0.00047 2.09021 R15 2.09928 0.00018 0.00000 0.00040 0.00040 2.09968 R16 2.09175 0.00020 0.00000 0.00044 0.00044 2.09219 A1 1.84909 0.00027 0.00000 0.00061 0.00061 1.84969 A2 1.90050 -0.00025 0.00000 -0.00056 -0.00055 1.89995 A3 1.89569 -0.00060 0.00000 -0.00133 -0.00133 1.89436 A4 1.91266 -0.00085 0.00000 -0.00189 -0.00189 1.91078 A5 1.90453 -0.00069 0.00000 -0.00155 -0.00155 1.90298 A6 1.99564 0.00200 0.00000 0.00446 0.00446 2.00009 A7 1.91211 -0.00101 0.00000 -0.00226 -0.00226 1.90985 A8 1.89438 -0.00023 0.00000 -0.00050 -0.00050 1.89388 A9 2.01008 0.00223 0.00000 0.00497 0.00497 2.01505 A10 1.84669 0.00031 0.00000 0.00069 0.00069 1.84737 A11 1.89877 -0.00064 0.00000 -0.00142 -0.00142 1.89735 A12 1.89481 -0.00080 0.00000 -0.00178 -0.00178 1.89302 A13 2.14526 0.00166 0.00000 0.00371 0.00371 2.14897 A14 2.03379 -0.00003 0.00000 -0.00007 -0.00007 2.03371 A15 2.10405 -0.00163 0.00000 -0.00363 -0.00363 2.10043 A16 2.14847 0.00166 0.00000 0.00370 0.00370 2.15216 A17 2.09440 -0.00163 0.00000 -0.00363 -0.00363 2.09077 A18 2.04032 -0.00003 0.00000 -0.00007 -0.00007 2.04025 A19 1.94247 -0.00042 0.00000 -0.00094 -0.00094 1.94153 A20 1.91371 -0.00034 0.00000 -0.00077 -0.00077 1.91295 A21 1.91470 0.00059 0.00000 0.00131 0.00131 1.91601 A22 1.89908 0.00050 0.00000 0.00112 0.00112 1.90020 A23 1.94024 -0.00021 0.00000 -0.00046 -0.00046 1.93978 A24 1.85127 -0.00011 0.00000 -0.00025 -0.00025 1.85102 A25 1.97269 -0.00055 0.00000 -0.00124 -0.00124 1.97146 A26 1.91123 -0.00034 0.00000 -0.00075 -0.00075 1.91048 A27 1.90514 0.00065 0.00000 0.00146 0.00146 1.90660 A28 1.89142 0.00058 0.00000 0.00130 0.00130 1.89272 A29 1.93077 -0.00020 0.00000 -0.00044 -0.00044 1.93033 A30 1.84836 -0.00013 0.00000 -0.00029 -0.00029 1.84807 D1 2.15025 -0.00019 0.00000 -0.00043 -0.00042 2.14982 D2 0.14156 0.00011 0.00000 0.00024 0.00024 0.14180 D3 -1.98621 -0.00021 0.00000 -0.00047 -0.00047 -1.98668 D4 0.13501 0.00009 0.00000 0.00019 0.00019 0.13521 D5 -1.87367 0.00039 0.00000 0.00086 0.00086 -1.87281 D6 2.28174 0.00007 0.00000 0.00015 0.00014 2.28189 D7 -2.00931 0.00022 0.00000 0.00048 0.00049 -2.00882 D8 2.26519 0.00052 0.00000 0.00115 0.00115 2.26634 D9 0.13742 0.00020 0.00000 0.00044 0.00044 0.13786 D10 1.36407 -0.00005 0.00000 -0.00010 -0.00010 1.36397 D11 -2.81708 0.00009 0.00000 0.00019 0.00019 -2.81689 D12 -0.79061 0.00009 0.00000 0.00021 0.00021 -0.79040 D13 -2.91093 -0.00041 0.00000 -0.00092 -0.00092 -2.91185 D14 -0.80889 -0.00028 0.00000 -0.00063 -0.00063 -0.80952 D15 1.21758 -0.00028 0.00000 -0.00062 -0.00062 1.21697 D16 -0.76220 -0.00064 0.00000 -0.00142 -0.00142 -0.76362 D17 1.33984 -0.00050 0.00000 -0.00112 -0.00112 1.33871 D18 -2.91688 -0.00050 0.00000 -0.00111 -0.00111 -2.91799 D19 0.55480 0.00073 0.00000 0.00162 0.00162 0.55642 D20 -1.55566 0.00059 0.00000 0.00131 0.00131 -1.55435 D21 2.71136 0.00057 0.00000 0.00126 0.00126 2.71262 D22 2.70862 0.00049 0.00000 0.00109 0.00109 2.70970 D23 0.59816 0.00035 0.00000 0.00078 0.00078 0.59894 D24 -1.41801 0.00033 0.00000 0.00073 0.00073 -1.41728 D25 -1.57274 0.00009 0.00000 0.00021 0.00021 -1.57252 D26 2.59999 -0.00004 0.00000 -0.00009 -0.00009 2.59990 D27 0.58382 -0.00007 0.00000 -0.00015 -0.00014 0.58368 D28 -0.01144 0.00008 0.00000 0.00018 0.00018 -0.01126 D29 3.12900 0.00062 0.00000 0.00138 0.00138 3.13038 D30 -3.13880 -0.00044 0.00000 -0.00099 -0.00099 -3.13979 D31 0.00165 0.00009 0.00000 0.00021 0.00021 0.00186 D32 2.48825 0.00028 0.00000 0.00062 0.00062 2.48886 D33 -1.67327 -0.00010 0.00000 -0.00022 -0.00022 -1.67349 D34 0.34588 -0.00003 0.00000 -0.00006 -0.00006 0.34582 D35 -0.66670 0.00078 0.00000 0.00174 0.00174 -0.66496 D36 1.45496 0.00041 0.00000 0.00090 0.00090 1.45587 D37 -2.80907 0.00048 0.00000 0.00106 0.00106 -2.80801 D38 0.72951 -0.00097 0.00000 -0.00216 -0.00216 0.72735 D39 -1.38112 -0.00061 0.00000 -0.00135 -0.00135 -1.38248 D40 2.86955 -0.00066 0.00000 -0.00146 -0.00146 2.86809 D41 -2.41315 -0.00046 0.00000 -0.00103 -0.00103 -2.41419 D42 1.75939 -0.00010 0.00000 -0.00023 -0.00023 1.75917 D43 -0.27312 -0.00015 0.00000 -0.00034 -0.00034 -0.27345 Item Value Threshold Converged? Maximum Force 0.022410 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.033813 0.001800 NO RMS Displacement 0.008140 0.001200 NO Predicted change in Energy=-2.099897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682878 -1.279488 -0.079837 2 1 0 1.066633 -1.490138 -1.097455 3 1 0 1.004714 -2.130434 0.549142 4 6 0 -0.857281 -1.229696 -0.128454 5 1 0 -1.271926 -1.966251 0.585221 6 1 0 -1.188391 -1.561505 -1.132162 7 6 0 -0.625219 1.290521 -0.292306 8 1 0 -1.141480 2.150118 -0.709164 9 6 0 0.714884 1.227881 -0.162304 10 1 0 1.381748 2.025835 -0.472789 11 6 0 1.349506 0.007754 0.437865 12 1 0 1.252493 0.059102 1.543228 13 6 0 -1.485139 0.147948 0.162045 14 1 0 -1.659944 0.252216 1.254345 15 1 0 -2.484655 0.200467 -0.311205 16 1 0 2.434921 -0.021993 0.227090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107785 0.000000 3 H 1.106031 1.767794 0.000000 4 C 1.541730 2.169848 2.176579 0.000000 5 H 2.176053 2.920093 2.282838 1.106245 0.000000 6 H 2.165310 2.256420 2.821378 1.107773 1.766410 7 C 2.891575 3.353012 3.881707 2.536177 3.434363 8 H 3.935293 4.275278 4.951022 3.441095 4.317053 9 C 2.508929 2.895836 3.445060 2.917625 3.835191 10 H 3.401175 3.584909 4.296635 3.966144 4.908984 11 C 1.539286 2.163540 2.168666 2.592665 3.284862 12 H 2.179593 3.067229 2.417369 2.984404 3.375281 13 C 2.606986 3.283475 3.397092 1.541589 2.166650 14 H 3.100803 4.000123 3.643452 2.180015 2.349443 15 H 3.503864 4.010983 4.283573 2.174191 2.639879 16 H 2.178338 2.404595 2.568022 3.524706 4.201085 6 7 8 9 10 6 H 0.000000 7 C 3.025983 0.000000 8 H 3.735943 1.085912 0.000000 9 C 3.513369 1.347850 2.143751 0.000000 10 H 4.461994 2.145035 2.537322 1.085282 0.000000 11 C 3.371718 2.465397 3.480003 1.500553 2.214268 12 H 3.967618 2.900237 3.895732 2.136330 2.819409 13 C 2.164546 1.500457 2.210383 2.472157 3.485472 14 H 3.034364 2.130930 2.779605 2.932342 3.921812 15 H 2.336411 2.155476 2.400756 3.363748 4.278685 16 H 4.164859 3.370003 4.287807 2.161559 2.406782 11 12 13 14 15 11 C 0.000000 12 H 1.110799 0.000000 13 C 2.851481 3.067602 0.000000 14 H 3.127810 2.933093 1.111102 0.000000 15 H 3.911398 4.174347 1.107139 1.770246 0.000000 16 H 1.106090 1.771139 3.924280 4.230646 4.953935 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 0.686997 -1.253698 -0.207996 2 1 0 0.984483 -1.412846 -1.263156 3 1 0 1.037479 -2.145170 0.344945 4 6 0 -0.850637 -1.172345 -0.130578 5 1 0 -1.224831 -1.940685 0.571854 6 1 0 -1.267327 -1.439831 -1.121528 7 6 0 -0.573706 1.348327 -0.171980 8 1 0 -1.101064 2.239923 -0.497794 9 6 0 0.770653 1.253236 -0.153133 10 1 0 1.429371 2.055031 -0.471022 11 6 0 1.422023 -0.010957 0.325608 12 1 0 1.413517 -0.021223 1.436328 13 6 0 -1.421513 0.197913 0.285342 14 1 0 -1.507347 0.242677 1.392219 15 1 0 -2.453682 0.296188 -0.102893 16 1 0 2.486499 -0.048914 0.027471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6015298 4.5729880 2.5596257 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 146.2664428142 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.000388 -0.000041 -0.025070 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161385475388E-02 A.U. after 10 cycles NFock= 9 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 -0.000606814 0.000367900 0.000266894 2 1 -0.000161519 0.000209183 0.000033494 3 1 -0.000000143 -0.000020785 -0.000205105 4 6 0.000553950 0.000313949 0.000033550 5 1 -0.000000402 0.000129837 -0.000008573 6 1 0.000177553 -0.000040077 0.000090754 7 6 0.012619338 -0.001019741 0.001280691 8 1 0.000990607 -0.000753300 0.000090285 9 6 -0.012657736 0.000280221 -0.000925896 10 1 -0.001088066 -0.000454118 0.000338180 11 6 -0.001269593 0.000488576 -0.000530258 12 1 -0.000044471 0.000099678 -0.000118280 13 6 0.001274817 0.000480117 -0.000455072 14 1 0.000305745 -0.000008006 -0.000054822 15 1 0.000047449 0.000009781 0.000211598 16 1 -0.000140715 -0.000083214 -0.000047440 ------------------------------------------------------------------- Cartesian Forces: Max 0.012657736 RMS 0.002628725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013872316 RMS 0.001560102 Search for a local minimum. Step number 95 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 10 11 12 13 14 15 95 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817483 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09341 -0.00013 0.00000 -0.00046 -0.00046 2.09295 R2 2.09009 -0.00010 0.00000 -0.00036 -0.00036 2.08973 R3 2.91345 -0.00216 0.00000 -0.00778 -0.00778 2.90566 R4 2.90883 -0.00106 0.00000 -0.00381 -0.00381 2.90502 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09339 -0.00012 0.00000 -0.00044 -0.00044 2.09294 R7 2.91318 -0.00103 0.00000 -0.00372 -0.00372 2.90946 R8 2.05208 -0.00110 0.00000 -0.00397 -0.00397 2.04810 R9 2.54707 -0.01387 0.00000 -0.05000 -0.05000 2.49707 R10 2.83545 -0.00098 0.00000 -0.00354 -0.00354 2.83191 R11 2.05089 -0.00110 0.00000 -0.00396 -0.00396 2.04692 R12 2.83563 -0.00098 0.00000 -0.00352 -0.00352 2.83211 R13 2.09911 -0.00011 0.00000 -0.00039 -0.00039 2.09871 R14 2.09021 -0.00013 0.00000 -0.00046 -0.00046 2.08975 R15 2.09968 -0.00010 0.00000 -0.00037 -0.00037 2.09931 R16 2.09219 -0.00013 0.00000 -0.00048 -0.00048 2.09171 A1 1.84969 -0.00017 0.00000 -0.00060 -0.00060 1.84909 A2 1.89995 0.00014 0.00000 0.00052 0.00052 1.90047 A3 1.89436 0.00034 0.00000 0.00124 0.00124 1.89560 A4 1.91078 0.00053 0.00000 0.00193 0.00193 1.91270 A5 1.90298 0.00045 0.00000 0.00162 0.00162 1.90461 A6 2.00009 -0.00124 0.00000 -0.00445 -0.00446 1.99564 A7 1.90985 0.00064 0.00000 0.00230 0.00230 1.91215 A8 1.89388 0.00014 0.00000 0.00051 0.00051 1.89439 A9 2.01505 -0.00141 0.00000 -0.00508 -0.00508 2.00997 A10 1.84737 -0.00019 0.00000 -0.00067 -0.00067 1.84670 A11 1.89735 0.00039 0.00000 0.00140 0.00140 1.89875 A12 1.89302 0.00052 0.00000 0.00186 0.00186 1.89489 A13 2.14897 -0.00102 0.00000 -0.00367 -0.00367 2.14530 A14 2.03371 0.00004 0.00000 0.00013 0.00013 2.03384 A15 2.10043 0.00098 0.00000 0.00352 0.00353 2.10396 A16 2.15216 -0.00102 0.00000 -0.00368 -0.00368 2.14848 A17 2.09077 0.00100 0.00000 0.00361 0.00361 2.09439 A18 2.04025 0.00002 0.00000 0.00007 0.00007 2.04032 A19 1.94153 0.00024 0.00000 0.00087 0.00087 1.94240 A20 1.91295 0.00024 0.00000 0.00086 0.00087 1.91381 A21 1.91601 -0.00039 0.00000 -0.00139 -0.00139 1.91463 A22 1.90020 -0.00029 0.00000 -0.00103 -0.00103 1.89917 A23 1.93978 0.00011 0.00000 0.00041 0.00041 1.94019 A24 1.85102 0.00007 0.00000 0.00026 0.00026 1.85129 A25 1.97146 0.00033 0.00000 0.00118 0.00118 1.97263 A26 1.91048 0.00018 0.00000 0.00065 0.00065 1.91113 A27 1.90660 -0.00037 0.00000 -0.00134 -0.00134 1.90526 A28 1.89272 -0.00039 0.00000 -0.00142 -0.00142 1.89130 A29 1.93033 0.00016 0.00000 0.00059 0.00059 1.93092 A30 1.84807 0.00008 0.00000 0.00030 0.00030 1.84837 D1 2.14982 0.00026 0.00000 0.00095 0.00095 2.15077 D2 0.14180 0.00007 0.00000 0.00024 0.00024 0.14204 D3 -1.98668 0.00026 0.00000 0.00092 0.00092 -1.98576 D4 0.13521 0.00009 0.00000 0.00032 0.00032 0.13553 D5 -1.87281 -0.00011 0.00000 -0.00039 -0.00039 -1.87321 D6 2.28189 0.00008 0.00000 0.00030 0.00029 2.28218 D7 -2.00882 -0.00003 0.00000 -0.00010 -0.00010 -2.00893 D8 2.26634 -0.00023 0.00000 -0.00082 -0.00082 2.26553 D9 0.13786 -0.00004 0.00000 -0.00013 -0.00013 0.13773 D10 1.36397 -0.00009 0.00000 -0.00032 -0.00032 1.36365 D11 -2.81689 -0.00013 0.00000 -0.00048 -0.00048 -2.81737 D12 -0.79040 -0.00013 0.00000 -0.00046 -0.00046 -0.79086 D13 -2.91185 0.00014 0.00000 0.00050 0.00050 -2.91135 D14 -0.80952 0.00009 0.00000 0.00034 0.00034 -0.80918 D15 1.21697 0.00010 0.00000 0.00036 0.00036 1.21733 D16 -0.76362 0.00031 0.00000 0.00111 0.00111 -0.76251 D17 1.33871 0.00026 0.00000 0.00095 0.00095 1.33966 D18 -2.91799 0.00027 0.00000 0.00097 0.00097 -2.91702 D19 0.55642 -0.00041 0.00000 -0.00146 -0.00146 0.55495 D20 -1.55435 -0.00025 0.00000 -0.00090 -0.00090 -1.55524 D21 2.71262 -0.00024 0.00000 -0.00087 -0.00087 2.71175 D22 2.70970 -0.00027 0.00000 -0.00097 -0.00097 2.70873 D23 0.59894 -0.00011 0.00000 -0.00041 -0.00041 0.59853 D24 -1.41728 -0.00010 0.00000 -0.00038 -0.00038 -1.41766 D25 -1.57252 -0.00001 0.00000 -0.00005 -0.00005 -1.57258 D26 2.59990 0.00014 0.00000 0.00051 0.00051 2.60041 D27 0.58368 0.00015 0.00000 0.00054 0.00054 0.58422 D28 -0.01126 0.00008 0.00000 0.00029 0.00029 -0.01098 D29 3.13038 -0.00023 0.00000 -0.00083 -0.00083 3.12956 D30 -3.13979 0.00046 0.00000 0.00164 0.00164 -3.13815 D31 0.00186 0.00015 0.00000 0.00052 0.00052 0.00238 D32 2.48886 -0.00033 0.00000 -0.00118 -0.00118 2.48769 D33 -1.67349 -0.00016 0.00000 -0.00058 -0.00058 -1.67408 D34 0.34582 -0.00020 0.00000 -0.00072 -0.00072 0.34510 D35 -0.66496 -0.00069 0.00000 -0.00247 -0.00248 -0.66744 D36 1.45587 -0.00052 0.00000 -0.00188 -0.00188 1.45399 D37 -2.80801 -0.00056 0.00000 -0.00202 -0.00202 -2.81002 D38 0.72735 0.00053 0.00000 0.00191 0.00191 0.72927 D39 -1.38248 0.00027 0.00000 0.00097 0.00097 -1.38151 D40 2.86809 0.00029 0.00000 0.00103 0.00103 2.86912 D41 -2.41419 0.00024 0.00000 0.00086 0.00086 -2.41332 D42 1.75917 -0.00002 0.00000 -0.00008 -0.00008 1.75909 D43 -0.27345 0.00000 0.00000 -0.00001 -0.00002 -0.27347 Item Value Threshold Converged? Maximum Force 0.013872 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.033762 0.001800 NO RMS Displacement 0.008177 0.001200 NO Predicted change in Energy=-5.374498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680717 -1.279896 -0.080320 2 1 0 1.064732 -1.489802 -1.097730 3 1 0 1.004936 -2.130057 0.548160 4 6 0 -0.855353 -1.230651 -0.128390 5 1 0 -1.271901 -1.966233 0.584909 6 1 0 -1.187102 -1.562081 -1.131753 7 6 0 -0.612277 1.286415 -0.290416 8 1 0 -1.124036 2.146356 -0.706647 9 6 0 0.701484 1.225141 -0.162526 10 1 0 1.363882 2.024110 -0.472636 11 6 0 1.340117 0.008936 0.436695 12 1 0 1.242795 0.060945 1.541791 13 6 0 -1.475531 0.148209 0.162388 14 1 0 -1.649400 0.253756 1.254515 15 1 0 -2.474687 0.204277 -0.310624 16 1 0 2.425366 -0.017088 0.225843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107543 0.000000 3 H 1.105839 1.767048 0.000000 4 C 1.537611 2.166450 2.174242 0.000000 5 H 2.174007 2.918581 2.283019 1.106070 0.000000 6 H 2.161918 2.253251 2.819528 1.107538 1.765633 7 C 2.881307 3.342379 3.871805 2.533961 3.432349 8 H 3.922834 4.262077 4.939107 3.436677 4.313163 9 C 2.506471 2.894386 3.443038 2.907889 3.825935 10 H 3.396629 3.581594 4.292782 3.954362 4.897815 11 C 1.537271 2.162525 2.167962 2.583793 3.278094 12 H 2.178309 3.066528 2.417513 2.976567 3.368793 13 C 2.597653 3.274740 3.389991 1.539619 2.165838 14 H 3.092461 3.992439 3.636894 2.178624 2.349304 15 H 3.494623 4.002116 4.277196 2.171283 2.638141 16 H 2.175366 2.402511 2.566349 3.515869 4.194982 6 7 8 9 10 6 H 0.000000 7 C 3.025261 0.000000 8 H 3.733256 1.083810 0.000000 9 C 3.503536 1.321393 2.115947 0.000000 10 H 4.450025 2.117216 2.501888 1.083186 0.000000 11 C 3.363772 2.443867 3.456566 1.498690 2.210968 12 H 3.960612 2.880981 3.873797 2.133791 2.815422 13 C 2.164044 1.498583 2.207116 2.450459 3.461868 14 H 3.034017 2.128102 2.775626 2.911743 3.898342 15 H 2.334984 2.154067 2.398492 3.339485 4.251195 16 H 4.156921 3.345582 4.260081 2.160030 2.404395 11 12 13 14 15 11 C 0.000000 12 H 1.110591 0.000000 13 C 2.832405 3.049535 0.000000 14 H 3.109016 2.912815 1.110906 0.000000 15 H 3.892220 4.155918 1.106886 1.770087 0.000000 16 H 1.105849 1.770955 3.904914 4.211323 4.934301 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 0.618174 -1.287662 -0.207343 2 1 0 0.907210 -1.462309 -1.262146 3 1 0 0.923816 -2.195215 0.345657 4 6 0 -0.909009 -1.126575 -0.129830 5 1 0 -1.324821 -1.872553 0.573026 6 1 0 -1.339757 -1.372208 -1.120164 7 6 0 -0.489393 1.372038 -0.172431 8 1 0 -0.964714 2.289798 -0.498669 9 6 0 0.821882 1.209936 -0.153408 10 1 0 1.517407 1.977133 -0.471126 11 6 0 1.410266 -0.082631 0.325285 12 1 0 1.400980 -0.090873 1.435807 13 6 0 -1.399468 0.272715 0.284738 14 1 0 -1.481796 0.324001 1.391401 15 1 0 -2.424425 0.428184 -0.103190 16 1 0 2.471390 -0.172882 0.027340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6389396 4.6039733 2.5805058 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 146.5935393565 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 0.000377 0.000016 0.026235 Ang= 3.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.139735293305E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 0.000936417 -0.000752435 0.000065747 2 1 0.000116044 0.000113705 -0.000209894 3 1 0.000168882 -0.000190215 -0.000072035 4 6 -0.001007211 -0.000597771 -0.000217949 5 1 -0.000148764 -0.000016069 0.000126218 6 1 -0.000113578 -0.000117030 -0.000138567 7 6 -0.020386620 0.001531637 -0.002394841 8 1 -0.001542412 0.000902282 -0.000860144 9 6 0.020544338 -0.000251151 0.001824735 10 1 0.001722853 0.000935850 -0.000105573 11 6 0.001959597 -0.000926688 0.000989153 12 1 0.000073364 -0.000003708 0.000171822 13 6 -0.002334670 -0.000617028 0.000367533 14 1 0.000098276 -0.000094075 0.000207133 15 1 -0.000309601 0.000106820 0.000200851 16 1 0.000223084 -0.000024124 0.000045812 ------------------------------------------------------------------- Cartesian Forces: Max 0.020544338 RMS 0.004262182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022411074 RMS 0.002519229 Search for a local minimum. Step number 96 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 10 11 12 13 14 15 96 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814223 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09295 0.00021 0.00000 0.00047 0.00047 2.09343 R2 2.08973 0.00015 0.00000 0.00035 0.00035 2.09008 R3 2.90566 0.00349 0.00000 0.00779 0.00779 2.91345 R4 2.90502 0.00172 0.00000 0.00383 0.00383 2.90885 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09294 0.00019 0.00000 0.00043 0.00043 2.09338 R7 2.90946 0.00166 0.00000 0.00371 0.00371 2.91317 R8 2.04810 0.00177 0.00000 0.00396 0.00396 2.05206 R9 2.49707 0.02241 0.00000 0.05000 0.05000 2.54707 R10 2.83191 0.00159 0.00000 0.00355 0.00355 2.83546 R11 2.04692 0.00177 0.00000 0.00396 0.00396 2.05088 R12 2.83211 0.00159 0.00000 0.00354 0.00354 2.83565 R13 2.09871 0.00016 0.00000 0.00037 0.00037 2.09908 R14 2.08975 0.00021 0.00000 0.00047 0.00047 2.09022 R15 2.09931 0.00018 0.00000 0.00040 0.00040 2.09971 R16 2.09171 0.00020 0.00000 0.00044 0.00044 2.09215 A1 1.84909 0.00027 0.00000 0.00061 0.00061 1.84970 A2 1.90047 -0.00025 0.00000 -0.00056 -0.00055 1.89991 A3 1.89560 -0.00059 0.00000 -0.00132 -0.00133 1.89427 A4 1.91270 -0.00085 0.00000 -0.00189 -0.00189 1.91082 A5 1.90461 -0.00070 0.00000 -0.00155 -0.00155 1.90306 A6 1.99564 0.00200 0.00000 0.00446 0.00446 2.00009 A7 1.91215 -0.00101 0.00000 -0.00226 -0.00226 1.90989 A8 1.89439 -0.00022 0.00000 -0.00050 -0.00050 1.89389 A9 2.00997 0.00223 0.00000 0.00497 0.00497 2.01493 A10 1.84670 0.00031 0.00000 0.00069 0.00069 1.84739 A11 1.89875 -0.00064 0.00000 -0.00142 -0.00142 1.89733 A12 1.89489 -0.00080 0.00000 -0.00178 -0.00179 1.89310 A13 2.14530 0.00166 0.00000 0.00371 0.00371 2.14901 A14 2.03384 -0.00003 0.00000 -0.00007 -0.00007 2.03377 A15 2.10396 -0.00163 0.00000 -0.00363 -0.00362 2.10033 A16 2.14848 0.00166 0.00000 0.00370 0.00370 2.15217 A17 2.09439 -0.00163 0.00000 -0.00363 -0.00363 2.09076 A18 2.04032 -0.00003 0.00000 -0.00007 -0.00007 2.04025 A19 1.94240 -0.00042 0.00000 -0.00094 -0.00093 1.94146 A20 1.91381 -0.00035 0.00000 -0.00077 -0.00077 1.91304 A21 1.91463 0.00059 0.00000 0.00131 0.00131 1.91594 A22 1.89917 0.00050 0.00000 0.00112 0.00112 1.90029 A23 1.94019 -0.00021 0.00000 -0.00046 -0.00046 1.93973 A24 1.85129 -0.00011 0.00000 -0.00025 -0.00025 1.85104 A25 1.97263 -0.00056 0.00000 -0.00124 -0.00124 1.97140 A26 1.91113 -0.00034 0.00000 -0.00075 -0.00075 1.91039 A27 1.90526 0.00065 0.00000 0.00146 0.00146 1.90672 A28 1.89130 0.00058 0.00000 0.00130 0.00130 1.89260 A29 1.93092 -0.00020 0.00000 -0.00045 -0.00045 1.93047 A30 1.84837 -0.00013 0.00000 -0.00029 -0.00029 1.84808 D1 2.15077 -0.00019 0.00000 -0.00043 -0.00043 2.15034 D2 0.14204 0.00011 0.00000 0.00024 0.00024 0.14227 D3 -1.98576 -0.00021 0.00000 -0.00048 -0.00048 -1.98624 D4 0.13553 0.00008 0.00000 0.00019 0.00019 0.13571 D5 -1.87321 0.00038 0.00000 0.00085 0.00085 -1.87235 D6 2.28218 0.00006 0.00000 0.00014 0.00014 2.28232 D7 -2.00893 0.00022 0.00000 0.00048 0.00048 -2.00844 D8 2.26553 0.00052 0.00000 0.00115 0.00115 2.26668 D9 0.13773 0.00020 0.00000 0.00044 0.00043 0.13816 D10 1.36365 -0.00004 0.00000 -0.00010 -0.00010 1.36355 D11 -2.81737 0.00009 0.00000 0.00019 0.00019 -2.81717 D12 -0.79086 0.00009 0.00000 0.00021 0.00020 -0.79066 D13 -2.91135 -0.00041 0.00000 -0.00092 -0.00092 -2.91227 D14 -0.80918 -0.00028 0.00000 -0.00063 -0.00063 -0.80980 D15 1.21733 -0.00028 0.00000 -0.00062 -0.00062 1.21671 D16 -0.76251 -0.00064 0.00000 -0.00142 -0.00142 -0.76393 D17 1.33966 -0.00050 0.00000 -0.00113 -0.00113 1.33853 D18 -2.91702 -0.00050 0.00000 -0.00112 -0.00112 -2.91814 D19 0.55495 0.00073 0.00000 0.00162 0.00162 0.55657 D20 -1.55524 0.00059 0.00000 0.00131 0.00131 -1.55394 D21 2.71175 0.00056 0.00000 0.00126 0.00126 2.71301 D22 2.70873 0.00049 0.00000 0.00109 0.00109 2.70982 D23 0.59853 0.00035 0.00000 0.00078 0.00078 0.59931 D24 -1.41766 0.00033 0.00000 0.00073 0.00072 -1.41693 D25 -1.57258 0.00009 0.00000 0.00021 0.00021 -1.57236 D26 2.60041 -0.00004 0.00000 -0.00010 -0.00010 2.60031 D27 0.58422 -0.00007 0.00000 -0.00015 -0.00015 0.58407 D28 -0.01098 0.00008 0.00000 0.00017 0.00017 -0.01080 D29 3.12956 0.00061 0.00000 0.00137 0.00137 3.13093 D30 -3.13815 -0.00045 0.00000 -0.00100 -0.00100 -3.13915 D31 0.00238 0.00009 0.00000 0.00020 0.00020 0.00258 D32 2.48769 0.00028 0.00000 0.00062 0.00062 2.48831 D33 -1.67408 -0.00010 0.00000 -0.00021 -0.00021 -1.67429 D34 0.34510 -0.00002 0.00000 -0.00005 -0.00005 0.34504 D35 -0.66744 0.00079 0.00000 0.00176 0.00176 -0.66568 D36 1.45399 0.00041 0.00000 0.00092 0.00092 1.45490 D37 -2.81002 0.00048 0.00000 0.00108 0.00108 -2.80895 D38 0.72927 -0.00097 0.00000 -0.00215 -0.00215 0.72711 D39 -1.38151 -0.00060 0.00000 -0.00134 -0.00134 -1.38285 D40 2.86912 -0.00065 0.00000 -0.00145 -0.00145 2.86767 D41 -2.41332 -0.00046 0.00000 -0.00103 -0.00103 -2.41435 D42 1.75909 -0.00010 0.00000 -0.00022 -0.00022 1.75887 D43 -0.27347 -0.00015 0.00000 -0.00032 -0.00032 -0.27379 Item Value Threshold Converged? Maximum Force 0.022411 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.033814 0.001800 NO RMS Displacement 0.008140 0.001200 NO Predicted change in Energy=-2.092066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682829 -1.279429 -0.079923 2 1 0 1.066515 -1.489665 -1.097662 3 1 0 1.004801 -2.130567 0.548711 4 6 0 -0.857336 -1.229731 -0.128441 5 1 0 -1.271934 -1.966200 0.585351 6 1 0 -1.188504 -1.561647 -1.132088 7 6 0 -0.625187 1.290401 -0.292679 8 1 0 -1.141392 2.149779 -0.710043 9 6 0 0.714876 1.227908 -0.162162 10 1 0 1.381776 2.025957 -0.472319 11 6 0 1.349402 0.007744 0.438059 12 1 0 1.252338 0.059000 1.543408 13 6 0 -1.485092 0.147957 0.162038 14 1 0 -1.659361 0.252369 1.254426 15 1 0 -2.484815 0.200476 -0.310731 16 1 0 2.434829 -0.022015 0.227315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107793 0.000000 3 H 1.106021 1.767797 0.000000 4 C 1.541731 2.169829 2.176602 0.000000 5 H 2.176085 2.920267 2.282954 1.106244 0.000000 6 H 2.165315 2.256431 2.821231 1.107767 1.766415 7 C 2.891400 3.352405 3.881729 2.536125 3.434337 8 H 3.935009 4.274419 4.950956 3.440935 4.316986 9 C 2.508890 2.895516 3.445106 2.917701 3.835168 10 H 3.401187 3.584695 4.296662 3.966280 4.908987 11 C 1.539298 2.163492 2.168725 2.592674 3.284745 12 H 2.179664 3.067269 2.417623 2.984398 3.375093 13 C 2.606887 3.283192 3.397168 1.541583 2.166631 14 H 3.100443 3.999675 3.643374 2.179950 2.349427 15 H 3.503907 4.010958 4.283670 2.174261 2.639797 16 H 2.178299 2.404547 2.567931 3.524698 4.200969 6 7 8 9 10 6 H 0.000000 7 C 3.025907 0.000000 8 H 3.735642 1.085905 0.000000 9 C 3.513578 1.347853 2.143770 0.000000 10 H 4.462346 2.145043 2.537365 1.085280 0.000000 11 C 3.371842 2.465398 3.480015 1.500563 2.214276 12 H 3.967680 2.900459 3.896067 2.136394 2.819366 13 C 2.164596 1.500460 2.210417 2.472096 3.485429 14 H 3.034437 2.130859 2.779855 2.931791 3.921195 15 H 2.336692 2.155569 2.400837 3.363884 4.278903 16 H 4.164972 3.369945 4.287737 2.161537 2.406782 11 12 13 14 15 11 C 0.000000 12 H 1.110785 0.000000 13 C 2.851351 3.067510 0.000000 14 H 3.127131 2.932387 1.111118 0.000000 15 H 3.911401 4.174226 1.107121 1.770249 0.000000 16 H 1.106097 1.771143 3.924147 4.229969 4.953978 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 0.685153 -1.254597 -0.208172 2 1 0 0.982248 -1.413707 -1.263456 3 1 0 1.034514 -2.146764 0.344338 4 6 0 -0.852359 -1.171154 -0.130520 5 1 0 -1.227527 -1.938908 0.572033 6 1 0 -1.269573 -1.438116 -1.121384 7 6 0 -0.571783 1.349058 -0.172246 8 1 0 -1.097885 2.241227 -0.498498 9 6 0 0.772446 1.252167 -0.152998 10 1 0 1.432343 2.053109 -0.470585 11 6 0 1.421961 -0.013010 0.325695 12 1 0 1.413486 -0.023398 1.436399 13 6 0 -1.421141 0.199945 0.285477 14 1 0 -1.506268 0.244915 1.392416 15 1 0 -2.453372 0.299683 -0.102167 16 1 0 2.486371 -0.052489 0.027491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6016683 4.5729751 2.5597689 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 146.2673298721 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.000388 -0.000040 -0.025521 Ang= -2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161550770198E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.000605199 0.000369869 0.000258529 2 1 -0.000161414 0.000204674 0.000034796 3 1 -0.000000644 -0.000018068 -0.000201124 4 6 0.000555143 0.000314022 0.000037417 5 1 0.000001762 0.000127505 -0.000009758 6 1 0.000175091 -0.000037947 0.000090783 7 6 0.012616226 -0.001013004 0.001298217 8 1 0.000989910 -0.000750100 0.000097464 9 6 -0.012656171 0.000275975 -0.000936087 10 1 -0.001087345 -0.000458659 0.000327907 11 6 -0.001265912 0.000489820 -0.000533856 12 1 -0.000049174 0.000097555 -0.000118367 13 6 0.001279227 0.000477804 -0.000451271 14 1 0.000297650 -0.000007089 -0.000056623 15 1 0.000050692 0.000008638 0.000204281 16 1 -0.000139841 -0.000080994 -0.000042306 ------------------------------------------------------------------- Cartesian Forces: Max 0.012656171 RMS 0.002628350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013870337 RMS 0.001559825 Search for a local minimum. Step number 97 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 10 11 12 13 14 15 97 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 -1 1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817441 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09343 -0.00013 0.00000 -0.00046 -0.00046 2.09297 R2 2.09008 -0.00010 0.00000 -0.00036 -0.00036 2.08971 R3 2.91345 -0.00216 0.00000 -0.00778 -0.00779 2.90566 R4 2.90885 -0.00106 0.00000 -0.00381 -0.00381 2.90504 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09338 -0.00012 0.00000 -0.00044 -0.00044 2.09293 R7 2.91317 -0.00103 0.00000 -0.00372 -0.00372 2.90945 R8 2.05206 -0.00110 0.00000 -0.00397 -0.00397 2.04809 R9 2.54707 -0.01387 0.00000 -0.05000 -0.05000 2.49708 R10 2.83546 -0.00098 0.00000 -0.00354 -0.00354 2.83192 R11 2.05088 -0.00110 0.00000 -0.00396 -0.00396 2.04692 R12 2.83565 -0.00098 0.00000 -0.00352 -0.00352 2.83213 R13 2.09908 -0.00011 0.00000 -0.00039 -0.00039 2.09869 R14 2.09022 -0.00013 0.00000 -0.00046 -0.00046 2.08976 R15 2.09971 -0.00010 0.00000 -0.00037 -0.00037 2.09934 R16 2.09215 -0.00013 0.00000 -0.00048 -0.00048 2.09168 A1 1.84970 -0.00017 0.00000 -0.00060 -0.00060 1.84910 A2 1.89991 0.00014 0.00000 0.00052 0.00052 1.90043 A3 1.89427 0.00034 0.00000 0.00124 0.00124 1.89551 A4 1.91082 0.00053 0.00000 0.00192 0.00193 1.91274 A5 1.90306 0.00045 0.00000 0.00162 0.00162 1.90468 A6 2.00009 -0.00124 0.00000 -0.00446 -0.00446 1.99563 A7 1.90989 0.00064 0.00000 0.00230 0.00230 1.91219 A8 1.89389 0.00014 0.00000 0.00051 0.00051 1.89440 A9 2.01493 -0.00141 0.00000 -0.00508 -0.00508 2.00985 A10 1.84739 -0.00019 0.00000 -0.00067 -0.00067 1.84671 A11 1.89733 0.00039 0.00000 0.00140 0.00140 1.89873 A12 1.89310 0.00052 0.00000 0.00186 0.00186 1.89496 A13 2.14901 -0.00102 0.00000 -0.00367 -0.00367 2.14534 A14 2.03377 0.00004 0.00000 0.00013 0.00013 2.03390 A15 2.10033 0.00098 0.00000 0.00352 0.00353 2.10386 A16 2.15217 -0.00102 0.00000 -0.00368 -0.00369 2.14849 A17 2.09076 0.00100 0.00000 0.00361 0.00362 2.09438 A18 2.04025 0.00002 0.00000 0.00007 0.00007 2.04032 A19 1.94146 0.00024 0.00000 0.00087 0.00087 1.94233 A20 1.91304 0.00024 0.00000 0.00086 0.00086 1.91391 A21 1.91594 -0.00038 0.00000 -0.00138 -0.00138 1.91456 A22 1.90029 -0.00029 0.00000 -0.00103 -0.00103 1.89926 A23 1.93973 0.00011 0.00000 0.00041 0.00041 1.94014 A24 1.85104 0.00007 0.00000 0.00026 0.00026 1.85130 A25 1.97140 0.00033 0.00000 0.00118 0.00118 1.97258 A26 1.91039 0.00018 0.00000 0.00065 0.00065 1.91104 A27 1.90672 -0.00037 0.00000 -0.00134 -0.00134 1.90538 A28 1.89260 -0.00039 0.00000 -0.00142 -0.00142 1.89118 A29 1.93047 0.00016 0.00000 0.00059 0.00059 1.93106 A30 1.84808 0.00008 0.00000 0.00030 0.00030 1.84838 D1 2.15034 0.00026 0.00000 0.00094 0.00094 2.15128 D2 0.14227 0.00006 0.00000 0.00023 0.00023 0.14250 D3 -1.98624 0.00025 0.00000 0.00091 0.00091 -1.98533 D4 0.13571 0.00009 0.00000 0.00031 0.00031 0.13603 D5 -1.87235 -0.00011 0.00000 -0.00040 -0.00040 -1.87275 D6 2.28232 0.00008 0.00000 0.00029 0.00028 2.28260 D7 -2.00844 -0.00003 0.00000 -0.00011 -0.00011 -2.00855 D8 2.26668 -0.00023 0.00000 -0.00082 -0.00082 2.26585 D9 0.13816 -0.00004 0.00000 -0.00013 -0.00014 0.13803 D10 1.36355 -0.00009 0.00000 -0.00032 -0.00032 1.36323 D11 -2.81717 -0.00013 0.00000 -0.00048 -0.00048 -2.81766 D12 -0.79066 -0.00013 0.00000 -0.00046 -0.00046 -0.79112 D13 -2.91227 0.00014 0.00000 0.00050 0.00050 -2.91176 D14 -0.80980 0.00009 0.00000 0.00034 0.00034 -0.80946 D15 1.21671 0.00010 0.00000 0.00036 0.00036 1.21707 D16 -0.76393 0.00031 0.00000 0.00111 0.00111 -0.76282 D17 1.33853 0.00026 0.00000 0.00094 0.00094 1.33948 D18 -2.91814 0.00027 0.00000 0.00096 0.00096 -2.91717 D19 0.55657 -0.00041 0.00000 -0.00146 -0.00147 0.55511 D20 -1.55394 -0.00025 0.00000 -0.00091 -0.00091 -1.55485 D21 2.71301 -0.00024 0.00000 -0.00088 -0.00088 2.71213 D22 2.70982 -0.00027 0.00000 -0.00097 -0.00098 2.70884 D23 0.59931 -0.00012 0.00000 -0.00042 -0.00042 0.59889 D24 -1.41693 -0.00011 0.00000 -0.00038 -0.00039 -1.41732 D25 -1.57236 -0.00002 0.00000 -0.00006 -0.00005 -1.57242 D26 2.60031 0.00014 0.00000 0.00050 0.00050 2.60082 D27 0.58407 0.00015 0.00000 0.00053 0.00053 0.58461 D28 -0.01080 0.00008 0.00000 0.00028 0.00028 -0.01052 D29 3.13093 -0.00023 0.00000 -0.00084 -0.00084 3.13009 D30 -3.13915 0.00045 0.00000 0.00162 0.00162 -3.13753 D31 0.00258 0.00014 0.00000 0.00051 0.00051 0.00309 D32 2.48831 -0.00033 0.00000 -0.00117 -0.00117 2.48714 D33 -1.67429 -0.00016 0.00000 -0.00057 -0.00057 -1.67486 D34 0.34504 -0.00020 0.00000 -0.00071 -0.00071 0.34433 D35 -0.66568 -0.00068 0.00000 -0.00246 -0.00246 -0.66814 D36 1.45490 -0.00052 0.00000 -0.00186 -0.00186 1.45304 D37 -2.80895 -0.00055 0.00000 -0.00200 -0.00200 -2.81094 D38 0.72711 0.00053 0.00000 0.00192 0.00192 0.72904 D39 -1.38285 0.00027 0.00000 0.00098 0.00098 -1.38187 D40 2.86767 0.00029 0.00000 0.00105 0.00105 2.86872 D41 -2.41435 0.00024 0.00000 0.00088 0.00088 -2.41347 D42 1.75887 -0.00002 0.00000 -0.00006 -0.00006 1.75880 D43 -0.27379 0.00000 0.00000 0.00000 0.00000 -0.27379 Item Value Threshold Converged? Maximum Force 0.013870 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.033762 0.001800 NO RMS Displacement 0.008177 0.001200 NO Predicted change in Energy=-5.334589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680671 -1.279837 -0.080406 2 1 0 1.064616 -1.489337 -1.097935 3 1 0 1.005023 -2.130187 0.547734 4 6 0 -0.855405 -1.230684 -0.128377 5 1 0 -1.271906 -1.966183 0.585037 6 1 0 -1.187213 -1.562218 -1.131680 7 6 0 -0.612247 1.286300 -0.290775 8 1 0 -1.123951 2.146026 -0.707504 9 6 0 0.701476 1.225165 -0.162393 10 1 0 1.363909 2.024224 -0.472187 11 6 0 1.340014 0.008925 0.436885 12 1 0 1.242636 0.060844 1.541966 13 6 0 -1.475484 0.148220 0.162384 14 1 0 -1.648827 0.253903 1.254597 15 1 0 -2.474843 0.204288 -0.310156 16 1 0 2.425277 -0.017111 0.226071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107551 0.000000 3 H 1.105829 1.767051 0.000000 4 C 1.537611 2.166432 2.174264 0.000000 5 H 2.174038 2.918752 2.283133 1.106069 0.000000 6 H 2.161921 2.253260 2.819382 1.107532 1.765638 7 C 2.881138 3.341787 3.871827 2.533912 3.432323 8 H 3.922556 4.261235 4.939043 3.436521 4.313097 9 C 2.506429 2.894068 3.443080 2.907960 3.825909 10 H 3.396635 3.581375 4.292804 3.954490 4.897815 11 C 1.537281 2.162477 2.168019 2.583799 3.277976 12 H 2.178376 3.066567 2.417762 2.976553 3.368601 13 C 2.597556 3.274463 3.390066 1.539615 2.165820 14 H 3.092111 3.992000 3.636820 2.178562 2.349289 15 H 3.494664 4.002091 4.277290 2.171351 2.638061 16 H 2.175329 2.402465 2.566258 3.515859 4.194866 6 7 8 9 10 6 H 0.000000 7 C 3.025188 0.000000 8 H 3.732961 1.083804 0.000000 9 C 3.503735 1.321396 2.115966 0.000000 10 H 4.450361 2.117224 2.501931 1.083184 0.000000 11 C 3.363891 2.443870 3.456580 1.498700 2.210975 12 H 3.960666 2.881194 3.874123 2.133855 2.815383 13 C 2.164093 1.498586 2.207150 2.450397 3.461824 14 H 3.034089 2.128032 2.775872 2.911208 3.897743 15 H 2.335259 2.154157 2.398571 3.339614 4.251405 16 H 4.157032 3.345528 4.260016 2.160010 2.404394 11 12 13 14 15 11 C 0.000000 12 H 1.110577 0.000000 13 C 2.832275 3.049436 0.000000 14 H 3.108350 2.912115 1.110921 0.000000 15 H 3.892219 4.155789 1.106868 1.770089 0.000000 16 H 1.105855 1.770959 3.904782 4.210658 4.934342 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 0.615237 -1.288963 -0.207515 2 1 0 0.903746 -1.463797 -1.262440 3 1 0 0.918980 -2.197400 0.345062 4 6 0 -0.911581 -1.124554 -0.129775 5 1 0 -1.328945 -1.869554 0.573198 6 1 0 -1.343022 -1.369281 -1.120025 7 6 0 -0.486320 1.373050 -0.172689 8 1 0 -0.959609 2.291698 -0.499360 9 6 0 0.824598 1.208118 -0.153279 10 1 0 1.521882 1.973835 -0.470705 11 6 0 1.410031 -0.085815 0.325374 12 1 0 1.400754 -0.094169 1.435881 13 6 0 -1.398766 0.275852 0.284869 14 1 0 -1.480349 0.327368 1.391592 15 1 0 -2.423570 0.433621 -0.102483 16 1 0 2.470941 -0.178447 0.027373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6391289 4.6039137 2.5806507 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 146.5944417696 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.000378 0.000017 0.026642 Ang= 3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.139884055659E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000938097 -0.000751131 0.000057363 2 1 0.000116156 0.000109284 -0.000208872 3 1 0.000168480 -0.000187691 -0.000068191 4 6 -0.001006738 -0.000597569 -0.000214194 5 1 -0.000146633 -0.000018340 0.000125105 6 1 -0.000116124 -0.000114912 -0.000138506 7 6 -0.020387602 0.001534653 -0.002390856 8 1 -0.001542815 0.000904866 -0.000854153 9 6 0.020544818 -0.000251137 0.001826974 10 1 0.001723663 0.000931752 -0.000114712 11 6 0.001963104 -0.000924592 0.000986801 12 1 0.000068820 -0.000005702 0.000171782 13 6 -0.002331012 -0.000620029 0.000371225 14 1 0.000090343 -0.000093241 0.000205588 15 1 -0.000306541 0.000105691 0.000193871 16 1 0.000223983 -0.000021903 0.000050775 ------------------------------------------------------------------- Cartesian Forces: Max 0.020544818 RMS 0.004262260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022412326 RMS 0.002519360 Search for a local minimum. Step number 98 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 11 12 13 14 15 98 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 -1 1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00814246 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09297 0.00021 0.00000 0.00047 0.00047 2.09344 R2 2.08971 0.00016 0.00000 0.00035 0.00035 2.09006 R3 2.90566 0.00349 0.00000 0.00779 0.00779 2.91345 R4 2.90504 0.00172 0.00000 0.00383 0.00383 2.90887 R5 2.09017 0.00015 0.00000 0.00033 0.00033 2.09050 R6 2.09293 0.00019 0.00000 0.00043 0.00043 2.09337 R7 2.90945 0.00166 0.00000 0.00371 0.00371 2.91316 R8 2.04809 0.00177 0.00000 0.00396 0.00396 2.05205 R9 2.49708 0.02241 0.00000 0.05000 0.05000 2.54708 R10 2.83192 0.00159 0.00000 0.00355 0.00355 2.83547 R11 2.04692 0.00177 0.00000 0.00396 0.00396 2.05088 R12 2.83213 0.00159 0.00000 0.00354 0.00354 2.83567 R13 2.09869 0.00016 0.00000 0.00037 0.00037 2.09905 R14 2.08976 0.00021 0.00000 0.00047 0.00047 2.09023 R15 2.09934 0.00018 0.00000 0.00040 0.00040 2.09974 R16 2.09168 0.00020 0.00000 0.00044 0.00044 2.09212 A1 1.84910 0.00027 0.00000 0.00061 0.00061 1.84970 A2 1.90043 -0.00025 0.00000 -0.00055 -0.00055 1.89988 A3 1.89551 -0.00059 0.00000 -0.00132 -0.00132 1.89419 A4 1.91274 -0.00085 0.00000 -0.00189 -0.00189 1.91085 A5 1.90468 -0.00070 0.00000 -0.00155 -0.00155 1.90313 A6 1.99563 0.00200 0.00000 0.00446 0.00446 2.00009 A7 1.91219 -0.00101 0.00000 -0.00226 -0.00226 1.90993 A8 1.89440 -0.00022 0.00000 -0.00050 -0.00050 1.89390 A9 2.00985 0.00223 0.00000 0.00497 0.00497 2.01482 A10 1.84671 0.00031 0.00000 0.00069 0.00069 1.84740 A11 1.89873 -0.00064 0.00000 -0.00142 -0.00142 1.89731 A12 1.89496 -0.00080 0.00000 -0.00179 -0.00179 1.89317 A13 2.14534 0.00166 0.00000 0.00371 0.00371 2.14905 A14 2.03390 -0.00003 0.00000 -0.00007 -0.00008 2.03382 A15 2.10386 -0.00162 0.00000 -0.00362 -0.00362 2.10024 A16 2.14849 0.00166 0.00000 0.00370 0.00370 2.15219 A17 2.09438 -0.00163 0.00000 -0.00364 -0.00363 2.09074 A18 2.04032 -0.00003 0.00000 -0.00006 -0.00007 2.04025 A19 1.94233 -0.00042 0.00000 -0.00093 -0.00093 1.94140 A20 1.91391 -0.00035 0.00000 -0.00077 -0.00077 1.91313 A21 1.91456 0.00059 0.00000 0.00132 0.00132 1.91587 A22 1.89926 0.00050 0.00000 0.00112 0.00112 1.90038 A23 1.94014 -0.00021 0.00000 -0.00046 -0.00046 1.93968 A24 1.85130 -0.00011 0.00000 -0.00025 -0.00025 1.85105 A25 1.97258 -0.00056 0.00000 -0.00124 -0.00124 1.97134 A26 1.91104 -0.00033 0.00000 -0.00075 -0.00075 1.91029 A27 1.90538 0.00065 0.00000 0.00146 0.00146 1.90684 A28 1.89118 0.00059 0.00000 0.00131 0.00131 1.89249 A29 1.93106 -0.00020 0.00000 -0.00045 -0.00045 1.93061 A30 1.84838 -0.00013 0.00000 -0.00029 -0.00029 1.84809 D1 2.15128 -0.00020 0.00000 -0.00044 -0.00044 2.15084 D2 0.14250 0.00010 0.00000 0.00023 0.00023 0.14273 D3 -1.98533 -0.00022 0.00000 -0.00048 -0.00048 -1.98581 D4 0.13603 0.00008 0.00000 0.00018 0.00018 0.13621 D5 -1.87275 0.00038 0.00000 0.00085 0.00085 -1.87190 D6 2.28260 0.00006 0.00000 0.00014 0.00013 2.28274 D7 -2.00855 0.00021 0.00000 0.00048 0.00048 -2.00807 D8 2.26585 0.00051 0.00000 0.00115 0.00115 2.26700 D9 0.13803 0.00019 0.00000 0.00043 0.00043 0.13846 D10 1.36323 -0.00004 0.00000 -0.00009 -0.00010 1.36313 D11 -2.81766 0.00009 0.00000 0.00019 0.00019 -2.81746 D12 -0.79112 0.00009 0.00000 0.00021 0.00020 -0.79092 D13 -2.91176 -0.00041 0.00000 -0.00092 -0.00092 -2.91268 D14 -0.80946 -0.00028 0.00000 -0.00063 -0.00063 -0.81009 D15 1.21707 -0.00028 0.00000 -0.00062 -0.00062 1.21646 D16 -0.76282 -0.00064 0.00000 -0.00142 -0.00142 -0.76424 D17 1.33948 -0.00051 0.00000 -0.00113 -0.00113 1.33835 D18 -2.91717 -0.00050 0.00000 -0.00112 -0.00112 -2.91829 D19 0.55511 0.00073 0.00000 0.00162 0.00162 0.55672 D20 -1.55485 0.00058 0.00000 0.00130 0.00130 -1.55354 D21 2.71213 0.00056 0.00000 0.00125 0.00125 2.71338 D22 2.70884 0.00049 0.00000 0.00109 0.00109 2.70993 D23 0.59889 0.00035 0.00000 0.00077 0.00077 0.59966 D24 -1.41732 0.00032 0.00000 0.00072 0.00072 -1.41660 D25 -1.57242 0.00009 0.00000 0.00021 0.00021 -1.57221 D26 2.60082 -0.00005 0.00000 -0.00010 -0.00010 2.60071 D27 0.58461 -0.00007 0.00000 -0.00016 -0.00016 0.58445 D28 -0.01052 0.00008 0.00000 0.00017 0.00017 -0.01035 D29 3.13009 0.00061 0.00000 0.00137 0.00137 3.13146 D30 -3.13753 -0.00045 0.00000 -0.00101 -0.00101 -3.13854 D31 0.00309 0.00008 0.00000 0.00019 0.00019 0.00327 D32 2.48714 0.00028 0.00000 0.00063 0.00063 2.48776 D33 -1.67486 -0.00009 0.00000 -0.00021 -0.00021 -1.67507 D34 0.34433 -0.00002 0.00000 -0.00005 -0.00005 0.34429 D35 -0.66814 0.00079 0.00000 0.00177 0.00177 -0.66638 D36 1.45304 0.00042 0.00000 0.00093 0.00093 1.45398 D37 -2.81094 0.00049 0.00000 0.00109 0.00109 -2.80985 D38 0.72904 -0.00096 0.00000 -0.00215 -0.00214 0.72689 D39 -1.38187 -0.00060 0.00000 -0.00133 -0.00133 -1.38320 D40 2.86872 -0.00065 0.00000 -0.00144 -0.00144 2.86728 D41 -2.41347 -0.00046 0.00000 -0.00102 -0.00102 -2.41449 D42 1.75880 -0.00009 0.00000 -0.00021 -0.00021 1.75860 D43 -0.27379 -0.00014 0.00000 -0.00031 -0.00031 -0.27411 Item Value Threshold Converged? Maximum Force 0.022412 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.033815 0.001800 NO RMS Displacement 0.008141 0.001200 NO Predicted change in Energy=-2.078446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682784 -1.279370 -0.080009 2 1 0 1.066401 -1.489205 -1.097865 3 1 0 1.004887 -2.130696 0.548288 4 6 0 -0.857389 -1.229764 -0.128428 5 1 0 -1.271939 -1.966151 0.585476 6 1 0 -1.188616 -1.561782 -1.132016 7 6 0 -0.625156 1.290286 -0.293037 8 1 0 -1.141306 2.149448 -0.710895 9 6 0 0.714868 1.227933 -0.162028 10 1 0 1.381803 2.026070 -0.471875 11 6 0 1.349299 0.007735 0.438249 12 1 0 1.252177 0.058901 1.543582 13 6 0 -1.485045 0.147967 0.162035 14 1 0 -1.658796 0.252515 1.254507 15 1 0 -2.484970 0.200487 -0.310268 16 1 0 2.434741 -0.022036 0.227545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107801 0.000000 3 H 1.106012 1.767800 0.000000 4 C 1.541732 2.169812 2.176624 0.000000 5 H 2.176116 2.920436 2.283067 1.106244 0.000000 6 H 2.165320 2.256442 2.821088 1.107762 1.766419 7 C 2.891231 3.351817 3.881750 2.536076 3.434311 8 H 3.934732 4.273583 4.950891 3.440778 4.316920 9 C 2.508850 2.895204 3.445149 2.917773 3.835146 10 H 3.401194 3.584480 4.296684 3.966408 4.908988 11 C 1.539309 2.163447 2.168782 2.592682 3.284630 12 H 2.179731 3.067310 2.417870 2.984383 3.374902 13 C 2.606791 3.282918 3.397243 1.541579 2.166613 14 H 3.100097 3.999242 3.643301 2.179889 2.349413 15 H 3.503949 4.010935 4.283764 2.174328 2.639720 16 H 2.178264 2.404507 2.567840 3.524690 4.200854 6 7 8 9 10 6 H 0.000000 7 C 3.025832 0.000000 8 H 3.735346 1.085899 0.000000 9 C 3.513778 1.347856 2.143788 0.000000 10 H 4.462681 2.145052 2.537407 1.085278 0.000000 11 C 3.371962 2.465399 3.480026 1.500573 2.214285 12 H 3.967733 2.900666 3.896386 2.136456 2.819330 13 C 2.164643 1.500464 2.210450 2.472036 3.485388 14 H 3.034508 2.130792 2.780100 2.931262 3.920604 15 H 2.336963 2.155659 2.400913 3.364013 4.279112 16 H 4.165085 3.369891 4.287672 2.161517 2.406783 11 12 13 14 15 11 C 0.000000 12 H 1.110772 0.000000 13 C 2.851222 3.067408 0.000000 14 H 3.126473 2.931691 1.111133 0.000000 15 H 3.911400 4.174096 1.107103 1.770252 0.000000 16 H 1.106104 1.771147 3.924018 4.229311 4.954020 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 0.683376 -1.255459 -0.208345 2 1 0 0.980096 -1.414527 -1.263749 3 1 0 1.031659 -2.148296 0.343747 4 6 0 -0.854014 -1.170004 -0.130465 5 1 0 -1.230119 -1.937194 0.572202 6 1 0 -1.271735 -1.436459 -1.121247 7 6 0 -0.569929 1.349759 -0.172501 8 1 0 -1.094823 2.242475 -0.499184 9 6 0 0.774171 1.251134 -0.152870 10 1 0 1.435202 2.051250 -0.470172 11 6 0 1.421897 -0.014987 0.325781 12 1 0 1.413440 -0.025493 1.436471 13 6 0 -1.420780 0.201901 0.285609 14 1 0 -1.505224 0.247066 1.392607 15 1 0 -2.453069 0.303049 -0.101464 16 1 0 2.486244 -0.055931 0.027525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6018038 4.5729630 2.5599103 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 146.2682035570 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.000388 -0.000040 -0.025955 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161705000184E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000603668 0.000371714 0.000250655 2 1 -0.000161297 0.000200392 0.000036037 3 1 -0.000001147 -0.000015487 -0.000197331 4 6 0.000556315 0.000314117 0.000041067 5 1 0.000003817 0.000125297 -0.000010874 6 1 0.000172757 -0.000035929 0.000090812 7 6 0.012613294 -0.001006777 0.001314493 8 1 0.000989220 -0.000746900 0.000104638 9 6 -0.012654695 0.000271920 -0.000945766 10 1 -0.001086649 -0.000462989 0.000318100 11 6 -0.001262438 0.000491035 -0.000537195 12 1 -0.000053606 0.000095535 -0.000118452 13 6 0.001283409 0.000475616 -0.000447613 14 1 0.000289914 -0.000006163 -0.000058340 15 1 0.000053796 0.000007496 0.000197263 16 1 -0.000139022 -0.000078876 -0.000037494 ------------------------------------------------------------------- Cartesian Forces: Max 0.012654695 RMS 0.002628001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013868461 RMS 0.001559565 Search for a local minimum. Step number 99 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 10 11 12 13 14 15 99 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 -1 1 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00817401 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09344 -0.00013 0.00000 -0.00046 -0.00046 2.09298 R2 2.09006 -0.00010 0.00000 -0.00036 -0.00036 2.08970 R3 2.91345 -0.00216 0.00000 -0.00778 -0.00779 2.90566 R4 2.90887 -0.00106 0.00000 -0.00381 -0.00381 2.90506 R5 2.09050 -0.00009 0.00000 -0.00033 -0.00033 2.09017 R6 2.09337 -0.00012 0.00000 -0.00044 -0.00044 2.09292 R7 2.91316 -0.00103 0.00000 -0.00372 -0.00372 2.90944 R8 2.05205 -0.00110 0.00000 -0.00397 -0.00397 2.04808 R9 2.54708 -0.01387 0.00000 -0.05000 -0.05000 2.49708 R10 2.83547 -0.00098 0.00000 -0.00354 -0.00354 2.83192 R11 2.05088 -0.00110 0.00000 -0.00396 -0.00396 2.04692 R12 2.83567 -0.00098 0.00000 -0.00352 -0.00352 2.83215 R13 2.09905 -0.00011 0.00000 -0.00039 -0.00039 2.09866 R14 2.09023 -0.00013 0.00000 -0.00046 -0.00046 2.08977 R15 2.09974 -0.00010 0.00000 -0.00037 -0.00037 2.09936 R16 2.09212 -0.00013 0.00000 -0.00048 -0.00048 2.09164 A1 1.84970 -0.00017 0.00000 -0.00060 -0.00060 1.84910 A2 1.89988 0.00014 0.00000 0.00052 0.00052 1.90040 A3 1.89419 0.00035 0.00000 0.00125 0.00124 1.89543 A4 1.91085 0.00053 0.00000 0.00192 0.00193 1.91278 A5 1.90313 0.00045 0.00000 0.00162 0.00162 1.90475 A6 2.00009 -0.00124 0.00000 -0.00446 -0.00446 1.99563 A7 1.90993 0.00064 0.00000 0.00230 0.00230 1.91223 A8 1.89390 0.00014 0.00000 0.00051 0.00051 1.89441 A9 2.01482 -0.00141 0.00000 -0.00508 -0.00508 2.00974 A10 1.84740 -0.00019 0.00000 -0.00067 -0.00067 1.84673 A11 1.89731 0.00039 0.00000 0.00140 0.00140 1.89871 A12 1.89317 0.00052 0.00000 0.00186 0.00186 1.89503 A13 2.14905 -0.00102 0.00000 -0.00367 -0.00367 2.14538 A14 2.03382 0.00004 0.00000 0.00013 0.00013 2.03395 A15 2.10024 0.00098 0.00000 0.00352 0.00352 2.10377 A16 2.15219 -0.00102 0.00000 -0.00368 -0.00369 2.14850 A17 2.09074 0.00100 0.00000 0.00361 0.00362 2.09436 A18 2.04025 0.00002 0.00000 0.00007 0.00007 2.04032 A19 1.94140 0.00024 0.00000 0.00087 0.00087 1.94226 A20 1.91313 0.00024 0.00000 0.00086 0.00086 1.91399 A21 1.91587 -0.00038 0.00000 -0.00138 -0.00138 1.91449 A22 1.90038 -0.00029 0.00000 -0.00103 -0.00103 1.89935 A23 1.93968 0.00011 0.00000 0.00041 0.00041 1.94010 A24 1.85105 0.00007 0.00000 0.00026 0.00026 1.85132 A25 1.97134 0.00033 0.00000 0.00118 0.00118 1.97252 A26 1.91029 0.00018 0.00000 0.00066 0.00066 1.91095 A27 1.90684 -0.00037 0.00000 -0.00135 -0.00135 1.90549 A28 1.89249 -0.00039 0.00000 -0.00141 -0.00142 1.89108 A29 1.93061 0.00016 0.00000 0.00058 0.00058 1.93119 A30 1.84809 0.00008 0.00000 0.00030 0.00030 1.84838 D1 2.15084 0.00026 0.00000 0.00093 0.00093 2.15177 D2 0.14273 0.00006 0.00000 0.00022 0.00022 0.14295 D3 -1.98581 0.00025 0.00000 0.00091 0.00090 -1.98491 D4 0.13621 0.00008 0.00000 0.00030 0.00030 0.13651 D5 -1.87190 -0.00011 0.00000 -0.00041 -0.00041 -1.87232 D6 2.28274 0.00008 0.00000 0.00028 0.00028 2.28301 D7 -2.00807 -0.00003 0.00000 -0.00012 -0.00012 -2.00819 D8 2.26700 -0.00023 0.00000 -0.00083 -0.00083 2.26617 D9 0.13846 -0.00004 0.00000 -0.00014 -0.00014 0.13832 D10 1.36313 -0.00009 0.00000 -0.00031 -0.00031 1.36282 D11 -2.81746 -0.00013 0.00000 -0.00048 -0.00048 -2.81795 D12 -0.79092 -0.00013 0.00000 -0.00046 -0.00046 -0.79138 D13 -2.91268 0.00014 0.00000 0.00051 0.00051 -2.91217 D14 -0.81009 0.00009 0.00000 0.00034 0.00034 -0.80975 D15 1.21646 0.00010 0.00000 0.00036 0.00036 1.21681 D16 -0.76424 0.00031 0.00000 0.00111 0.00111 -0.76313 D17 1.33835 0.00026 0.00000 0.00094 0.00094 1.33929 D18 -2.91829 0.00027 0.00000 0.00096 0.00096 -2.91733 D19 0.55672 -0.00041 0.00000 -0.00147 -0.00147 0.55525 D20 -1.55354 -0.00025 0.00000 -0.00092 -0.00092 -1.55446 D21 2.71338 -0.00025 0.00000 -0.00089 -0.00089 2.71249 D22 2.70993 -0.00027 0.00000 -0.00098 -0.00098 2.70895 D23 0.59966 -0.00012 0.00000 -0.00042 -0.00043 0.59924 D24 -1.41660 -0.00011 0.00000 -0.00039 -0.00039 -1.41699 D25 -1.57221 -0.00002 0.00000 -0.00006 -0.00006 -1.57227 D26 2.60071 0.00014 0.00000 0.00049 0.00049 2.60121 D27 0.58445 0.00015 0.00000 0.00052 0.00053 0.58498 D28 -0.01035 0.00008 0.00000 0.00027 0.00027 -0.01008 D29 3.13146 -0.00023 0.00000 -0.00085 -0.00084 3.13062 D30 -3.13854 0.00045 0.00000 0.00161 0.00160 -3.13694 D31 0.00327 0.00014 0.00000 0.00049 0.00049 0.00376 D32 2.48776 -0.00032 0.00000 -0.00117 -0.00117 2.48660 D33 -1.67507 -0.00016 0.00000 -0.00056 -0.00056 -1.67563 D34 0.34429 -0.00019 0.00000 -0.00070 -0.00070 0.34359 D35 -0.66638 -0.00068 0.00000 -0.00245 -0.00245 -0.66882 D36 1.45398 -0.00051 0.00000 -0.00184 -0.00184 1.45214 D37 -2.80985 -0.00055 0.00000 -0.00198 -0.00198 -2.81183 D38 0.72689 0.00054 0.00000 0.00193 0.00193 0.72883 D39 -1.38320 0.00028 0.00000 0.00100 0.00100 -1.38220 D40 2.86728 0.00030 0.00000 0.00106 0.00107 2.86834 D41 -2.41449 0.00025 0.00000 0.00089 0.00089 -2.41361 D42 1.75860 -0.00001 0.00000 -0.00005 -0.00005 1.75855 D43 -0.27411 0.00000 0.00000 0.00002 0.00002 -0.27409 Item Value Threshold Converged? Maximum Force 0.013868 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.033762 0.001800 NO RMS Displacement 0.008177 0.001200 NO Predicted change in Energy=-5.191572D-03 Optimization stopped. -- Number of steps exceeded, NStep= 99 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1076 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1058 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5376 -DE/DX = -0.0022 ! ! R4 R(1,11) 1.5373 -DE/DX = -0.0011 ! ! R5 R(4,5) 1.1061 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.1075 -DE/DX = -0.0001 ! ! R7 R(4,13) 1.5396 -DE/DX = -0.001 ! ! R8 R(7,8) 1.0838 -DE/DX = -0.0011 ! ! R9 R(7,9) 1.3214 -DE/DX = -0.0139 ! ! R10 R(7,13) 1.4986 -DE/DX = -0.001 ! ! R11 R(9,10) 1.0832 -DE/DX = -0.0011 ! ! R12 R(9,11) 1.4987 -DE/DX = -0.001 ! ! R13 R(11,12) 1.1106 -DE/DX = -0.0001 ! ! R14 R(11,16) 1.1059 -DE/DX = -0.0001 ! ! R15 R(13,14) 1.1109 -DE/DX = -0.0001 ! ! R16 R(13,15) 1.1069 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.9458 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 108.8851 -DE/DX = 0.0001 ! ! A3 A(2,1,11) 108.6003 -DE/DX = 0.0003 ! ! A4 A(3,1,4) 109.5942 -DE/DX = 0.0005 ! ! A5 A(3,1,11) 109.1343 -DE/DX = 0.0004 ! ! A6 A(4,1,11) 114.3411 -DE/DX = -0.0012 ! ! A7 A(1,4,5) 109.563 -DE/DX = 0.0006 ! ! A8 A(1,4,6) 108.5417 -DE/DX = 0.0001 ! ! A9 A(1,4,13) 115.1498 -DE/DX = -0.0014 ! ! A10 A(5,4,6) 105.8097 -DE/DX = -0.0002 ! ! A11 A(5,4,13) 108.788 -DE/DX = 0.0004 ! ! A12 A(6,4,13) 108.5775 -DE/DX = 0.0005 ! ! A13 A(8,7,9) 122.9212 -DE/DX = -0.001 ! ! A14 A(8,7,13) 116.5369 -DE/DX = 0.0 ! ! A15 A(9,7,13) 120.5369 -DE/DX = 0.001 ! ! A16 A(7,9,10) 123.1001 -DE/DX = -0.001 ! ! A17 A(7,9,11) 119.9981 -DE/DX = 0.001 ! ! A18 A(10,9,11) 116.9018 -DE/DX = 0.0 ! ! A19 A(1,11,9) 111.2834 -DE/DX = 0.0002 ! ! A20 A(1,11,12) 109.6637 -DE/DX = 0.0002 ! ! A21 A(1,11,16) 109.6922 -DE/DX = -0.0004 ! ! A22 A(9,11,12) 108.8245 -DE/DX = -0.0003 ! ! A23 A(9,11,16) 111.1594 -DE/DX = 0.0001 ! ! A24 A(12,11,16) 106.0726 -DE/DX = 0.0001 ! ! A25 A(4,13,7) 113.0172 -DE/DX = 0.0003 ! ! A26 A(4,13,14) 109.4894 -DE/DX = 0.0002 ! ! A27 A(4,13,15) 109.1764 -DE/DX = -0.0004 ! ! A28 A(7,13,14) 108.3507 -DE/DX = -0.0004 ! ! A29 A(7,13,15) 110.6492 -DE/DX = 0.0002 ! ! A30 A(14,13,15) 105.9045 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 123.2873 -DE/DX = 0.0003 ! ! D2 D(2,1,4,6) 8.1903 -DE/DX = 0.0001 ! ! D3 D(2,1,4,13) -113.7268 -DE/DX = 0.0003 ! ! D4 D(3,1,4,5) 7.8212 -DE/DX = 0.0001 ! ! D5 D(3,1,4,6) -107.2758 -DE/DX = -0.0001 ! ! D6 D(3,1,4,13) 130.8071 -DE/DX = 0.0001 ! ! D7 D(11,1,4,5) -115.0609 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 129.8421 -DE/DX = -0.0002 ! ! D9 D(11,1,4,13) 7.925 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 78.0838 -DE/DX = -0.0001 ! ! D11 D(2,1,11,12) -161.4564 -DE/DX = -0.0001 ! ! D12 D(2,1,11,16) -45.3427 -DE/DX = -0.0001 ! ! D13 D(3,1,11,9) -166.8552 -DE/DX = 0.0001 ! ! D14 D(3,1,11,12) -46.3953 -DE/DX = 0.0001 ! ! D15 D(3,1,11,16) 69.7183 -DE/DX = 0.0001 ! ! D16 D(4,1,11,9) -43.7242 -DE/DX = 0.0003 ! ! D17 D(4,1,11,12) 76.7356 -DE/DX = 0.0003 ! ! D18 D(4,1,11,16) -167.1507 -DE/DX = 0.0003 ! ! D19 D(1,4,13,7) 31.8136 -DE/DX = -0.0004 ! ! D20 D(1,4,13,14) -89.0641 -DE/DX = -0.0003 ! ! D21 D(1,4,13,15) 155.4145 -DE/DX = -0.0002 ! ! D22 D(5,4,13,7) 155.2115 -DE/DX = -0.0003 ! ! D23 D(5,4,13,14) 34.3338 -DE/DX = -0.0001 ! ! D24 D(5,4,13,15) -81.1877 -DE/DX = -0.0001 ! ! D25 D(6,4,13,7) -90.0842 -DE/DX = 0.0 ! ! D26 D(6,4,13,14) 149.0381 -DE/DX = 0.0001 ! ! D27 D(6,4,13,15) 33.5166 -DE/DX = 0.0001 ! ! D28 D(8,7,9,10) -0.5776 -DE/DX = 0.0001 ! ! D29 D(8,7,9,11) 179.3711 -DE/DX = -0.0002 ! ! D30 D(13,7,9,10) -179.7332 -DE/DX = 0.0004 ! ! D31 D(13,7,9,11) 0.2154 -DE/DX = 0.0001 ! ! D32 D(8,7,13,4) 142.4714 -DE/DX = -0.0003 ! ! D33 D(8,7,13,14) -96.0064 -DE/DX = -0.0002 ! ! D34 D(8,7,13,15) 19.6862 -DE/DX = -0.0002 ! ! D35 D(9,7,13,4) -38.3208 -DE/DX = -0.0007 ! ! D36 D(9,7,13,14) 83.2014 -DE/DX = -0.0005 ! ! D37 D(9,7,13,15) -161.106 -DE/DX = -0.0005 ! ! D38 D(7,9,11,1) 41.7587 -DE/DX = 0.0005 ! ! D39 D(7,9,11,12) -79.1944 -DE/DX = 0.0003 ! ! D40 D(7,9,11,16) 164.344 -DE/DX = 0.0003 ! ! D41 D(10,9,11,1) -138.2895 -DE/DX = 0.0002 ! ! D42 D(10,9,11,12) 100.7573 -DE/DX = 0.0 ! ! D43 D(10,9,11,16) -15.7042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682784 -1.279370 -0.080009 2 1 0 1.066401 -1.489205 -1.097865 3 1 0 1.004887 -2.130696 0.548288 4 6 0 -0.857389 -1.229764 -0.128428 5 1 0 -1.271939 -1.966151 0.585476 6 1 0 -1.188616 -1.561782 -1.132016 7 6 0 -0.625156 1.290286 -0.293037 8 1 0 -1.141306 2.149448 -0.710895 9 6 0 0.714868 1.227933 -0.162028 10 1 0 1.381803 2.026070 -0.471875 11 6 0 1.349299 0.007735 0.438249 12 1 0 1.252177 0.058901 1.543582 13 6 0 -1.485045 0.147967 0.162035 14 1 0 -1.658796 0.252515 1.254507 15 1 0 -2.484970 0.200487 -0.310268 16 1 0 2.434741 -0.022036 0.227545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107801 0.000000 3 H 1.106012 1.767800 0.000000 4 C 1.541732 2.169812 2.176624 0.000000 5 H 2.176116 2.920436 2.283067 1.106244 0.000000 6 H 2.165320 2.256442 2.821088 1.107762 1.766419 7 C 2.891231 3.351817 3.881750 2.536076 3.434311 8 H 3.934732 4.273583 4.950891 3.440778 4.316920 9 C 2.508850 2.895204 3.445149 2.917773 3.835146 10 H 3.401194 3.584480 4.296684 3.966408 4.908988 11 C 1.539309 2.163447 2.168782 2.592682 3.284630 12 H 2.179731 3.067310 2.417870 2.984383 3.374902 13 C 2.606791 3.282918 3.397243 1.541579 2.166613 14 H 3.100097 3.999242 3.643301 2.179889 2.349413 15 H 3.503949 4.010935 4.283764 2.174328 2.639720 16 H 2.178264 2.404507 2.567840 3.524690 4.200854 6 7 8 9 10 6 H 0.000000 7 C 3.025832 0.000000 8 H 3.735346 1.085899 0.000000 9 C 3.513778 1.347856 2.143788 0.000000 10 H 4.462681 2.145052 2.537407 1.085278 0.000000 11 C 3.371962 2.465399 3.480026 1.500573 2.214285 12 H 3.967733 2.900666 3.896386 2.136456 2.819330 13 C 2.164643 1.500464 2.210450 2.472036 3.485388 14 H 3.034508 2.130792 2.780100 2.931262 3.920604 15 H 2.336963 2.155659 2.400913 3.364013 4.279112 16 H 4.165085 3.369891 4.287672 2.161517 2.406783 11 12 13 14 15 11 C 0.000000 12 H 1.110772 0.000000 13 C 2.851222 3.067408 0.000000 14 H 3.126473 2.931691 1.111133 0.000000 15 H 3.911400 4.174096 1.107103 1.770252 0.000000 16 H 1.106104 1.771147 3.924018 4.229311 4.954020 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 0.683376 -1.255459 -0.208345 2 1 0 0.980096 -1.414527 -1.263749 3 1 0 1.031659 -2.148296 0.343747 4 6 0 -0.854014 -1.170004 -0.130465 5 1 0 -1.230119 -1.937194 0.572202 6 1 0 -1.271735 -1.436459 -1.121247 7 6 0 -0.569929 1.349759 -0.172501 8 1 0 -1.094823 2.242475 -0.499184 9 6 0 0.774171 1.251134 -0.152870 10 1 0 1.435202 2.051250 -0.470172 11 6 0 1.421897 -0.014987 0.325781 12 1 0 1.413440 -0.025493 1.436471 13 6 0 -1.420780 0.201901 0.285609 14 1 0 -1.505224 0.247066 1.392607 15 1 0 -2.453069 0.303049 -0.101464 16 1 0 2.486244 -0.055931 0.027525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6018038 4.5729630 2.5599103 ********************************************************************** 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 -- -1.07120 -0.94817 -0.94279 -0.79521 -0.75924 Alpha occ. eigenvalues -- -0.62469 -0.61455 -0.59138 -0.51303 -0.50086 Alpha occ. eigenvalues -- -0.49454 -0.47192 -0.46920 -0.41999 -0.41600 Alpha occ. eigenvalues -- -0.39610 -0.34573 Alpha virt. eigenvalues -- 0.05346 0.14782 0.15658 0.17098 0.17153 Alpha virt. eigenvalues -- 0.18685 0.20152 0.21124 0.21408 0.22768 Alpha virt. eigenvalues -- 0.23160 0.23287 0.23826 0.24013 0.24081 Alpha virt. eigenvalues -- 0.24212 0.24687 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07120 -0.94817 -0.94279 -0.79521 -0.75924 1 1 C 1S 0.36363 -0.23568 -0.38165 -0.19824 -0.34939 2 1PX -0.04228 -0.15219 0.07454 0.15746 -0.18206 3 1PY 0.07852 -0.06784 0.06667 0.14839 0.07059 4 1PZ 0.02473 -0.02716 0.00270 0.09001 0.01919 5 2 H 1S 0.14632 -0.10931 -0.16921 -0.12702 -0.20139 6 3 H 1S 0.13846 -0.11088 -0.18973 -0.10474 -0.21963 7 4 C 1S 0.36018 0.25056 -0.37806 -0.19089 0.34979 8 1PX 0.05406 -0.14153 -0.06807 -0.13622 -0.19048 9 1PY 0.07212 0.08637 0.07685 0.16942 -0.05413 10 1PZ 0.01422 0.02549 0.01006 0.08688 0.00891 11 5 H 1S 0.13922 0.11664 -0.18534 -0.09570 0.22142 12 6 H 1S 0.14280 0.11895 -0.17321 -0.12464 0.20187 13 7 C 1S 0.34381 0.19193 0.44169 -0.21106 -0.27581 14 1PX 0.06049 -0.16463 0.13109 -0.21709 0.21049 15 1PY -0.09914 -0.06723 0.03633 -0.15019 -0.02373 16 1PZ 0.02963 0.02740 0.00432 0.08732 -0.00842 17 8 H 1S 0.10701 0.09732 0.18779 -0.12136 -0.19826 18 9 C 1S 0.34567 -0.20634 0.43149 -0.20395 0.28759 19 1PX -0.07433 -0.14434 -0.13203 0.19477 0.19856 20 1PY -0.09124 0.08948 0.05872 -0.18225 0.00443 21 1PZ 0.02726 -0.02928 -0.00053 0.09484 0.01613 22 10 H 1S 0.10753 -0.10257 0.18215 -0.11732 0.20426 23 11 C 1S 0.35999 -0.46065 0.01543 0.37070 0.06832 24 1PX -0.09192 -0.01952 -0.01074 0.11784 0.02547 25 1PY -0.00098 0.00617 0.18677 0.00445 0.27612 26 1PZ -0.03910 0.02625 0.00101 0.08420 0.02279 27 12 H 1S 0.14792 -0.19144 0.00600 0.21413 0.04116 28 13 C 1S 0.35479 0.46855 0.03379 0.36042 -0.07750 29 1PX 0.09049 -0.02266 0.03790 -0.11795 -0.01024 30 1PY -0.01505 -0.01058 0.18580 0.01902 -0.28290 31 1PZ -0.03229 -0.02057 -0.00366 0.07695 -0.00255 32 14 H 1S 0.14475 0.19950 0.01507 0.21119 -0.04068 33 15 H 1S 0.12881 0.22706 0.00670 0.20993 -0.04366 34 16 H 1S 0.12964 -0.22284 -0.00170 0.21822 0.03561 6 7 8 9 10 O O O O O Eigenvalues -- -0.62469 -0.61455 -0.59138 -0.51303 -0.50086 1 1 C 1S 0.18067 -0.02614 0.03185 0.00142 0.05315 2 1PX 0.09629 0.14036 0.00679 -0.31916 0.01835 3 1PY -0.10011 -0.17374 -0.22667 -0.22089 -0.13829 4 1PZ -0.18574 -0.07977 0.35419 -0.12522 0.22234 5 2 H 1S 0.22593 0.08296 -0.19073 0.04840 -0.11072 6 3 H 1S 0.09687 0.08512 0.26400 0.01204 0.19962 7 4 C 1S -0.18253 0.02199 -0.02525 -0.00983 -0.06309 8 1PX 0.04888 -0.18751 0.03117 0.28114 -0.01699 9 1PY 0.11901 -0.18447 -0.17573 -0.23480 0.12991 10 1PZ 0.02749 -0.10557 0.40692 -0.17156 -0.22307 11 5 H 1S -0.13935 0.09467 0.24254 -0.03545 -0.20352 12 6 H 1S -0.13048 0.15243 -0.23920 0.07123 0.09788 13 7 C 1S -0.26165 0.05365 -0.02168 0.00384 -0.08376 14 1PX 0.12183 -0.22083 0.10253 -0.29750 0.09623 15 1PY -0.11598 0.33320 0.15786 -0.07758 -0.06259 16 1PZ 0.04831 -0.14632 0.09384 0.19911 -0.05493 17 8 H 1S -0.24093 0.30598 0.02185 0.01986 -0.10837 18 9 C 1S 0.26040 -0.01134 0.04404 0.02673 0.07935 19 1PX 0.22227 0.22717 -0.03460 0.29006 -0.02730 20 1PY 0.11443 0.26734 0.20934 -0.09607 0.09224 21 1PZ -0.10052 -0.11901 0.05929 0.21374 0.03869 22 10 H 1S 0.29298 0.23719 0.09904 0.05001 0.07377 23 11 C 1S -0.20128 0.04818 -0.04817 -0.02049 -0.03351 24 1PX -0.07485 0.35257 -0.01202 -0.03805 -0.24014 25 1PY 0.08517 -0.02342 -0.06700 0.39568 -0.02640 26 1PZ -0.26854 -0.01841 0.25700 0.18079 0.38271 27 12 H 1S -0.26594 0.01065 0.15425 0.11866 0.26113 28 13 C 1S 0.21362 -0.01034 0.01074 -0.00991 0.04098 29 1PX -0.18007 -0.30896 -0.03773 0.05167 -0.26280 30 1PY -0.04445 0.03938 -0.04310 0.39069 -0.03812 31 1PZ 0.15812 -0.09105 0.35546 0.09773 -0.36724 32 14 H 1S 0.20714 -0.04530 0.24665 0.07545 -0.23218 33 15 H 1S 0.17119 0.21240 -0.05800 -0.03848 0.29976 34 16 H 1S -0.09606 0.25376 -0.07551 -0.08352 -0.26806 11 12 13 14 15 O O O O O Eigenvalues -- -0.49454 -0.47192 -0.46920 -0.41999 -0.41600 1 1 C 1S 0.08054 -0.03932 0.02941 0.00758 -0.01606 2 1PX -0.25768 -0.01936 -0.11193 -0.09286 0.43202 3 1PY 0.27134 -0.27742 0.19897 0.23209 0.07101 4 1PZ 0.22629 0.05926 -0.25942 0.33259 0.07714 5 2 H 1S -0.19993 -0.03724 0.16446 -0.30372 0.01821 6 3 H 1S -0.09967 0.17093 -0.24136 -0.04001 0.08967 7 4 C 1S 0.07381 0.04284 0.03159 0.00551 -0.01731 8 1PX 0.30645 0.02853 0.10615 0.14711 -0.41550 9 1PY 0.24194 0.27027 0.21982 -0.25396 -0.01257 10 1PZ 0.18068 -0.03780 -0.24010 -0.33054 -0.13369 11 5 H 1S -0.08075 -0.14764 -0.25028 -0.06740 0.04545 12 6 H 1S -0.21353 -0.01143 0.11543 0.25157 0.22289 13 7 C 1S -0.03797 0.04150 -0.05412 -0.01829 0.00984 14 1PX -0.31901 -0.02232 0.10440 0.07792 -0.25686 15 1PY 0.13248 -0.29624 0.27360 -0.15030 -0.02632 16 1PZ -0.17130 0.07254 0.06500 0.09382 0.12074 17 8 H 1S 0.21908 -0.17955 0.08679 -0.17759 0.06384 18 9 C 1S -0.02306 -0.03305 -0.06894 0.00621 0.01491 19 1PX 0.34584 0.02632 -0.06831 -0.07519 0.25371 20 1PY 0.09380 0.26394 0.29550 0.15746 0.05094 21 1PZ -0.15868 -0.08982 0.05786 -0.14517 0.04834 22 10 H 1S 0.23577 0.17095 0.08207 0.10252 0.16579 23 11 C 1S 0.01117 -0.09421 0.00257 0.02577 0.00467 24 1PX -0.15756 0.42890 0.01539 0.05266 -0.33074 25 1PY -0.07497 -0.03997 -0.16122 -0.32975 -0.11384 26 1PZ -0.10424 0.11598 0.31327 -0.17539 -0.01020 27 12 H 1S -0.07078 0.03563 0.24603 -0.12866 0.00094 28 13 C 1S 0.01619 0.09960 0.00936 -0.01960 -0.00787 29 1PX 0.09740 0.43558 0.01948 -0.10416 0.30978 30 1PY -0.08134 -0.02623 -0.18831 0.33296 0.05442 31 1PZ -0.14206 -0.14723 0.31581 0.15774 0.07871 32 14 H 1S -0.10518 -0.08551 0.24284 0.13403 0.04631 33 15 H 1S -0.02759 -0.22616 -0.10636 0.05085 -0.26624 34 16 H 1S -0.08422 0.24921 -0.04583 0.10638 -0.26060 16 17 18 19 20 O O V V V Eigenvalues -- -0.39610 -0.34573 0.05346 0.14782 0.15658 1 1 C 1S 0.00504 0.04904 -0.03877 0.10673 -0.15370 2 1PX 0.03334 0.01454 -0.05588 0.16662 0.58081 3 1PY 0.24134 0.10087 -0.07364 0.33261 0.01537 4 1PZ -0.28247 0.05643 -0.03135 0.12994 -0.00572 5 2 H 1S 0.21390 -0.03487 0.00568 0.06707 -0.05944 6 3 H 1S -0.28049 -0.01846 0.01968 0.11997 -0.07785 7 4 C 1S -0.01423 0.04684 0.03491 0.13223 0.12514 8 1PX -0.00433 0.00694 -0.04148 -0.05050 0.58848 9 1PY -0.24104 0.08954 0.07644 0.35974 -0.14542 10 1PZ 0.27916 0.05871 0.02515 0.10183 -0.06046 11 5 H 1S 0.29309 0.00034 -0.01582 0.10868 0.06500 12 6 H 1S -0.17175 -0.04493 -0.01030 0.09331 0.05297 13 7 C 1S 0.01426 0.00318 0.00348 -0.08082 -0.06364 14 1PX -0.03699 0.01853 0.00781 0.09494 0.15264 15 1PY -0.25853 0.21264 0.23872 0.19355 0.09584 16 1PZ 0.06618 0.59858 0.64632 -0.09651 0.01587 17 8 H 1S -0.18707 -0.01331 -0.00387 -0.13024 0.07782 18 9 C 1S -0.01721 0.00442 -0.00460 -0.07676 0.04348 19 1PX -0.01036 -0.00376 -0.01041 -0.06236 0.12489 20 1PY 0.25790 0.22403 -0.24221 0.19804 -0.09183 21 1PZ -0.08881 0.59634 -0.64451 -0.10741 -0.01594 22 10 H 1S 0.18070 -0.00874 0.00609 -0.13002 -0.07274 23 11 C 1S -0.01700 -0.00876 0.01401 -0.06547 -0.06464 24 1PX -0.02393 0.04114 -0.01655 0.09980 0.16839 25 1PY -0.23576 -0.04787 -0.01405 0.47231 0.01491 26 1PZ 0.21149 -0.17783 0.00401 0.05860 0.06186 27 12 H 1S 0.17424 -0.18053 0.11120 -0.00210 -0.00129 28 13 C 1S 0.01005 -0.00795 -0.01355 -0.06520 0.10271 29 1PX 0.00326 -0.04232 -0.01424 -0.02457 0.21671 30 1PY 0.24609 -0.03585 0.01398 0.47989 -0.08107 31 1PZ -0.20201 -0.18716 -0.00701 0.03055 -0.09263 32 14 H 1S -0.15749 -0.18697 -0.11465 -0.00041 0.03615 33 15 H 1S 0.08195 0.09358 0.04170 -0.00911 0.15968 34 16 H 1S -0.07055 0.08132 -0.03440 -0.02124 -0.15817 21 22 23 24 25 V V V V V Eigenvalues -- 0.17098 0.17153 0.18685 0.20152 0.21124 1 1 C 1S -0.08696 0.16193 0.23796 -0.04477 0.03442 2 1PX -0.11136 0.08078 -0.22623 0.00321 -0.11115 3 1PY -0.17421 0.30898 0.22569 -0.18688 0.10074 4 1PZ -0.14073 0.12906 0.19350 0.27933 -0.20425 5 2 H 1S -0.09484 0.02044 0.11968 0.30715 -0.19431 6 3 H 1S 0.05217 0.05008 -0.04753 -0.27878 0.20052 7 4 C 1S -0.10908 -0.15735 -0.24380 -0.01238 -0.03301 8 1PX 0.00171 0.03614 -0.26683 0.01468 -0.09723 9 1PY -0.18836 -0.33366 -0.22763 -0.11481 -0.01980 10 1PZ -0.11616 -0.07362 -0.08676 0.38167 0.11796 11 5 H 1S 0.04721 -0.07353 0.00534 -0.33733 -0.10226 12 6 H 1S -0.09697 -0.00378 -0.05614 0.36568 0.09854 13 7 C 1S -0.16678 0.15804 -0.08273 -0.04770 0.12862 14 1PX 0.13909 -0.20303 0.31739 0.02825 0.18128 15 1PY 0.29650 -0.18404 0.13680 0.03596 -0.11884 16 1PZ -0.09066 0.13150 -0.00229 -0.04527 -0.03277 17 8 H 1S -0.09172 -0.04482 0.13504 0.00631 0.06743 18 9 C 1S -0.17707 -0.15994 0.06920 -0.05588 -0.12738 19 1PX -0.11882 -0.17034 0.28554 -0.03707 0.19520 20 1PY 0.33620 0.20879 -0.16052 0.06123 0.07143 21 1PZ -0.09329 -0.13809 -0.00021 -0.02506 0.04562 22 10 H 1S -0.07935 0.05037 -0.14080 0.01445 -0.05177 23 11 C 1S 0.25387 -0.02237 -0.16429 0.06016 0.02474 24 1PX -0.31876 0.02565 0.23765 -0.19291 0.21406 25 1PY 0.12230 0.48123 -0.02578 0.04251 -0.00979 26 1PZ -0.28638 0.01843 0.22874 0.07559 -0.31016 27 12 H 1S 0.12169 0.00847 -0.12349 -0.14472 0.31296 28 13 C 1S 0.23995 0.02298 0.17711 0.04088 -0.04558 29 1PX 0.32002 -0.04410 0.28377 0.19869 0.17400 30 1PY 0.06179 -0.47754 0.00635 0.04063 -0.01560 31 1PZ -0.24952 0.01059 -0.19978 0.19254 0.32985 32 14 H 1S 0.11628 -0.02081 0.09985 -0.23630 -0.29774 33 15 H 1S 0.02483 -0.01420 0.05468 0.23571 0.32358 34 16 H 1S 0.04907 0.01980 -0.03353 0.17361 -0.32070 26 27 28 29 30 V V V V V Eigenvalues -- 0.21408 0.22768 0.23160 0.23287 0.23826 1 1 C 1S -0.08521 0.02107 -0.14002 -0.00591 0.07696 2 1PX -0.01563 0.00403 -0.05604 -0.01963 0.03985 3 1PY 0.15118 0.16303 0.15507 -0.11935 -0.05175 4 1PZ -0.18155 -0.15929 -0.08419 0.34561 -0.03305 5 2 H 1S -0.09946 -0.14865 0.03393 0.28518 -0.07905 6 3 H 1S 0.27284 0.17123 0.24813 -0.24500 -0.06488 7 4 C 1S -0.08645 -0.02624 -0.08388 -0.12333 0.12493 8 1PX 0.03538 0.00955 0.06194 0.02651 -0.05305 9 1PY 0.10022 -0.14100 -0.01623 0.17159 -0.08726 10 1PZ -0.18290 0.16969 0.33072 -0.19625 0.01592 11 5 H 1S 0.25586 -0.16214 -0.14775 0.30028 -0.13776 12 6 H 1S -0.07677 0.14535 0.32951 -0.04682 -0.08644 13 7 C 1S -0.14624 -0.42298 -0.02046 -0.23726 -0.22949 14 1PX 0.06691 -0.24626 0.13525 0.03224 0.21689 15 1PY -0.09337 -0.00300 -0.05279 -0.23384 -0.10178 16 1PZ 0.02069 0.00263 0.05589 0.07470 0.02877 17 8 H 1S 0.22215 0.21584 0.11951 0.36863 0.32793 18 9 C 1S -0.11381 0.43582 -0.21519 0.00044 -0.24777 19 1PX -0.10681 -0.23410 -0.05748 -0.13583 -0.22013 20 1PY -0.09927 0.03902 -0.18507 0.03909 -0.09313 21 1PZ 0.01708 -0.00785 0.07349 0.02270 0.03157 22 10 H 1S 0.22367 -0.22934 0.32262 0.04707 0.35446 23 11 C 1S -0.07069 -0.23002 -0.12301 -0.15137 0.27527 24 1PX -0.25739 0.02460 -0.02308 0.02619 0.15419 25 1PY 0.02262 -0.06100 -0.00275 0.05786 0.10543 26 1PZ 0.26215 -0.02911 -0.10000 -0.31157 0.05024 27 12 H 1S -0.23138 0.17978 0.15489 0.36829 -0.20038 28 13 C 1S -0.05706 0.23162 -0.20383 -0.07770 0.27566 29 1PX 0.22163 0.00004 -0.01094 0.02817 -0.14317 30 1PY 0.00081 0.04728 0.01373 0.00403 0.14463 31 1PZ 0.21643 0.00087 -0.34787 0.01672 0.01818 32 14 H 1S -0.17348 -0.15380 0.42888 0.02408 -0.18589 33 15 H 1S 0.31794 -0.16549 -0.00538 0.06815 -0.28220 34 16 H 1S 0.36804 0.12996 0.06107 -0.01008 -0.27689 31 32 33 34 V V V V Eigenvalues -- 0.24013 0.24081 0.24212 0.24687 1 1 C 1S 0.08840 0.31698 0.41892 0.09603 2 1PX 0.06779 0.19875 0.04459 -0.04807 3 1PY -0.07734 -0.09853 -0.15677 -0.10948 4 1PZ -0.10502 -0.06389 -0.11231 -0.10933 5 2 H 1S -0.16996 -0.29169 -0.38357 -0.13695 6 3 H 1S -0.07523 -0.26709 -0.32327 -0.06018 7 4 C 1S -0.08352 0.36744 -0.36199 -0.07421 8 1PX 0.08357 -0.21923 0.03807 -0.03796 9 1PY 0.06942 -0.11737 0.14552 0.11148 10 1PZ 0.08888 -0.01688 0.07863 0.09525 11 5 H 1S 0.06477 -0.32884 0.27642 0.03822 12 6 H 1S 0.16602 -0.31801 0.32951 0.11557 13 7 C 1S 0.13025 -0.03404 0.01791 -0.16278 14 1PX 0.34562 0.03221 -0.08943 -0.12038 15 1PY -0.25754 -0.05633 0.16962 -0.22805 16 1PZ 0.10027 0.01289 -0.05299 0.10777 17 8 H 1S 0.25918 0.07256 -0.17580 0.23167 18 9 C 1S -0.12007 -0.03433 -0.03270 0.16577 19 1PX 0.39112 -0.01107 -0.12991 -0.08070 20 1PY 0.21692 -0.04292 -0.16571 0.24746 21 1PZ -0.09771 0.00679 0.05185 -0.11601 22 10 H 1S -0.28069 0.05177 0.20135 -0.23827 23 11 C 1S -0.06429 -0.22179 -0.07987 0.35052 24 1PX -0.25671 -0.09431 0.06980 0.10967 25 1PY 0.04708 0.10161 0.04859 0.01659 26 1PZ 0.03980 -0.01763 0.01174 0.13336 27 12 H 1S 0.00405 0.15401 0.04937 -0.31221 28 13 C 1S 0.09921 -0.21710 0.07687 -0.32779 29 1PX -0.26536 0.09334 0.05538 0.10705 30 1PY -0.01126 0.09908 -0.03855 -0.03452 31 1PZ -0.02935 -0.03482 -0.00072 -0.10848 32 14 H 1S -0.05030 0.16788 -0.05110 0.28486 33 15 H 1S -0.27015 0.18795 -0.01113 0.22790 34 16 H 1S 0.25345 0.20956 0.00717 -0.24448 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08722 2 1PX 0.01772 0.99108 3 1PY -0.03604 -0.02659 1.03846 4 1PZ 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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 1PZ 1.01866 22 10 H 1S 0.00000 0.86574 23 11 C 1S 0.00000 0.00000 1.08175 24 1PX 0.00000 0.00000 0.00000 1.07218 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98703 26 1PZ 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 1PZ 1.11430 27 12 H 1S 0.00000 0.85865 28 13 C 1S 0.00000 0.00000 1.08198 29 1PX 0.00000 0.00000 0.00000 1.06681 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98632 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 1.11995 32 14 H 1S 0.00000 0.85969 33 15 H 1S 0.00000 0.00000 0.87092 34 16 H 1S 0.00000 0.00000 0.00000 0.87125 Gross orbital populations: 1 1 1 C 1S 1.08722 2 1PX 0.99108 3 1PY 1.03846 4 1PZ 1.12563 5 2 H 1S 0.87108 6 3 H 1S 0.87811 7 4 C 1S 1.08750 8 1PX 1.00123 9 1PY 1.02392 10 1PZ 1.13097 11 5 H 1S 0.87774 12 6 H 1S 0.87300 13 7 C 1S 1.11266 14 1PX 0.99638 15 1PY 1.02724 16 1PZ 1.01890 17 8 H 1S 0.86613 18 9 C 1S 1.11278 19 1PX 1.00670 20 1PY 1.01804 21 1PZ 1.01866 22 10 H 1S 0.86574 23 11 C 1S 1.08175 24 1PX 1.07218 25 1PY 0.98703 26 1PZ 1.11430 27 12 H 1S 0.85865 28 13 C 1S 1.08198 29 1PX 1.06681 30 1PY 0.98632 31 1PZ 1.11995 32 14 H 1S 0.85969 33 15 H 1S 0.87092 34 16 H 1S 0.87125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.242386 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871078 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243615 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877742 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872995 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 4.155176 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866132 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156185 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865743 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.255263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858649 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.255065 0.000000 0.000000 0.000000 14 H 0.000000 0.859691 0.000000 0.000000 15 H 0.000000 0.000000 0.870918 0.000000 16 H 0.000000 0.000000 0.000000 0.871250 Mulliken charges: 1 1 C -0.242386 2 H 0.128922 3 H 0.121889 4 C -0.243615 5 H 0.122258 6 H 0.127005 7 C -0.155176 8 H 0.133868 9 C -0.156185 10 H 0.134257 11 C -0.255263 12 H 0.141351 13 C -0.255065 14 H 0.140309 15 H 0.129082 16 H 0.128750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008425 4 C 0.005647 7 C -0.021308 9 C -0.021928 11 C 0.014838 13 C 0.014326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0715 Y= -0.4670 Z= 0.2188 Tot= 0.5207 N-N= 1.462682035570D+02 E-N=-2.506402989973D+02 KE=-2.115014900765D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071202 -1.099369 2 O -0.948165 -0.976656 3 O -0.942793 -0.962023 4 O -0.795215 -0.806671 5 O -0.759238 -0.775165 6 O -0.624692 -0.659004 7 O -0.614552 -0.611919 8 O -0.591380 -0.598338 9 O -0.513028 -0.470162 10 O -0.500859 -0.526919 11 O -0.494537 -0.490071 12 O -0.471918 -0.475363 13 O -0.469201 -0.482249 14 O -0.419992 -0.428217 15 O -0.415995 -0.418786 16 O -0.396100 -0.425045 17 O -0.345729 -0.369117 18 V 0.053461 -0.252896 19 V 0.147820 -0.186584 20 V 0.156583 -0.184461 21 V 0.170981 -0.193096 22 V 0.171531 -0.168091 23 V 0.186850 -0.185085 24 V 0.201515 -0.242770 25 V 0.211241 -0.222540 26 V 0.214077 -0.234542 27 V 0.227683 -0.222650 28 V 0.231596 -0.222525 29 V 0.232870 -0.217006 30 V 0.238261 -0.227462 31 V 0.240130 -0.178425 32 V 0.240810 -0.235060 33 V 0.242124 -0.235588 34 V 0.246874 -0.212257 Total kinetic energy from orbitals=-2.115014900765D+01 COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Sat Mar 10 17:13:59 2018. Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1