Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8432. 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 11-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and e thylene AM1 retry.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq=noraman am1 geom=connectivity pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.50735 2.87534 2.26425 H -3.04051 3.80304 2.26425 C -0.96735 2.87534 2.26425 C -0.29207 1.70036 2.26425 H 0.77793 1.70036 2.26425 H -0.42868 3.79986 2.26425 H -0.82524 0.77266 2.26425 C -1.1458 0.91853 3.82883 H -0.6051 0.25242 3.18942 H -0.61473 1.59532 4.46508 C -2.50095 0.90793 3.8356 H -3.04165 1.57403 4.47501 H -3.03202 0.23113 3.19935 C -3.18262 1.70036 2.26425 H -2.64946 0.77266 2.26425 H -4.25262 1.70036 2.26425 Add virtual bond connecting atoms H9 and H7 Dist= 2.05D+00. Add virtual bond connecting atoms H13 and H15 Dist= 2.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.54 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.3552 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.084 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.3552 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.1463 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.8865 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 120.2269 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(3,4,7) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(4,7,9) 108.3554 calculate D2E/DX2 analytically ! ! A11 A(9,8,10) 119.8865 calculate D2E/DX2 analytically ! ! A12 A(9,8,11) 120.2269 calculate D2E/DX2 analytically ! ! A13 A(10,8,11) 119.8865 calculate D2E/DX2 analytically ! ! A14 A(7,9,8) 96.2366 calculate D2E/DX2 analytically ! ! A15 A(8,11,12) 120.2269 calculate D2E/DX2 analytically ! ! A16 A(8,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A17 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A18 A(11,13,15) 91.1814 calculate D2E/DX2 analytically ! ! A19 A(1,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A20 A(1,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(13,15,14) 104.0807 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(6,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(6,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,7,9) -115.9425 calculate D2E/DX2 analytically ! ! D14 D(5,4,7,9) 64.0575 calculate D2E/DX2 analytically ! ! D15 D(4,7,9,8) 70.0353 calculate D2E/DX2 analytically ! ! D16 D(10,8,9,7) -106.9036 calculate D2E/DX2 analytically ! ! D17 D(11,8,9,7) 73.0964 calculate D2E/DX2 analytically ! ! D18 D(9,8,11,12) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,8,11,13) 0.0 calculate D2E/DX2 analytically ! ! D20 D(10,8,11,12) 0.0 calculate D2E/DX2 analytically ! ! D21 D(10,8,11,13) 180.0 calculate D2E/DX2 analytically ! ! D22 D(8,11,13,15) -66.0584 calculate D2E/DX2 analytically ! ! D23 D(12,11,13,15) 113.9416 calculate D2E/DX2 analytically ! ! D24 D(11,13,15,14) -71.5997 calculate D2E/DX2 analytically ! ! D25 D(1,14,15,13) 122.7518 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,13) -57.2482 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507346 2.875339 2.264253 2 1 0 -3.040510 3.803044 2.264253 3 6 0 -0.967346 2.875339 2.264253 4 6 0 -0.292072 1.700362 2.264253 5 1 0 0.777928 1.700362 2.264253 6 1 0 -0.428680 3.799860 2.264253 7 1 0 -0.825235 0.772657 2.264253 8 6 0 -1.145803 0.918527 3.828831 9 1 0 -0.605100 0.252423 3.189421 10 1 0 -0.614731 1.595321 4.465078 11 6 0 -2.500945 0.907929 3.835602 12 1 0 -3.041649 1.574033 4.475011 13 1 0 -3.032018 0.231135 3.199354 14 6 0 -3.182620 1.700362 2.264253 15 1 0 -2.649457 0.772657 2.264253 16 1 0 -4.252620 1.700362 2.264253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 C 2.507591 3.460518 1.355200 0.000000 5 H 3.489068 4.359099 2.103938 1.070000 0.000000 6 H 2.274993 2.611832 1.070000 2.103938 2.421527 7 H 2.692725 3.753756 2.107479 1.070000 1.852234 8 C 2.851458 3.789229 2.511745 1.946285 2.599983 9 H 3.369595 4.403870 2.804790 1.746554 2.205726 10 H 3.172392 3.949946 2.570294 2.226830 2.606561 11 C 2.517912 3.337957 2.948180 2.824218 3.721303 12 H 2.620368 3.139417 3.299027 3.530380 4.415040 13 H 2.853333 3.692292 3.482686 3.246590 4.189121 14 C 1.355200 2.107479 2.507591 2.890549 3.960549 15 H 2.107479 3.055514 2.692725 2.533357 3.550719 16 H 2.103938 2.427032 3.489068 3.960549 5.030549 6 7 8 9 10 6 H 0.000000 7 H 3.053066 0.000000 8 C 3.356226 1.603728 0.000000 9 H 3.670337 1.083992 1.070000 0.000000 10 H 3.120615 2.358965 1.070000 1.852234 0.000000 11 C 3.889304 2.301181 1.355200 2.107479 2.103938 12 H 4.082813 3.231430 2.107479 3.055514 2.427032 13 H 4.515261 2.457142 2.103938 2.427032 3.050630 14 C 3.462958 2.533357 2.684733 3.097753 3.383596 15 H 3.754438 1.824221 2.174891 2.303470 3.108137 16 H 4.362386 3.550719 3.565316 4.031981 4.253105 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 1.887264 2.218847 1.748063 0.000000 15 H 1.584137 2.384003 1.146304 1.070000 0.000000 16 H 2.483033 2.523858 2.126714 1.070000 1.852234 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 -0.443850 1.338315 0.219141 2 1 0 -0.795540 2.181877 0.775574 3 6 0 1.054158 0.981358 0.231501 4 6 0 1.499589 -0.087048 -0.473246 5 1 0 2.540413 -0.335063 -0.464658 6 1 0 1.744499 1.574009 0.794612 7 1 0 0.814027 -0.683445 -1.038237 8 6 0 0.299513 -1.413532 0.293751 9 1 0 0.799172 -1.680813 -0.613884 10 1 0 0.844792 -1.384527 1.213930 11 6 0 -1.021576 -1.111619 0.281863 12 1 0 -1.521235 -0.844338 1.189498 13 1 0 -1.566855 -1.140624 -0.638316 14 6 0 -1.312143 0.582953 -0.496445 15 1 0 -0.960453 -0.260609 -1.052878 16 1 0 -2.352967 0.830968 -0.505032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6946337 4.3145950 2.6316239 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.838754916893 2.529048928508 0.414116133312 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.503352750206 4.123149174892 1.465622791337 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.992070706169 1.854498573991 0.437472644902 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 2.833811834081 -0.164496424276 -0.894304751794 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 4.800684182572 -0.633177514752 -0.878076526209 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.296626286742 2.974446387517 1.501598500718 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 1.538288139498 -1.291524216331 -1.961983935886 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.565996618896 -2.671187833835 0.555108720184 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.510216402981 -3.176275932904 -1.160072659590 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.596424701613 -2.616376102299 2.293995073718 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.930498589194 -2.100655647018 0.532644465687 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.874718397827 -1.595567569317 2.247825848942 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.960926693694 -2.155467388840 -1.206241899420 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.479590159357 1.101620841715 -0.938144447969 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -1.814992326044 -0.492479404668 -1.989651105993 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -4.446462507848 1.570301932192 -0.954372673554 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6731643798 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(RAM1) = 0.334919776287 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0155 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.75D-02 Max=9.57D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.49D-03 Max=3.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.08D-04 Max=6.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.51D-04 Max=1.25D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.67D-05 Max=1.44D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.27D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.17D-07 Max=1.38D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.06D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.45699 -1.18007 -1.16030 -0.87659 -0.85636 Alpha occ. eigenvalues -- -0.67393 -0.65847 -0.60481 -0.54266 -0.52130 Alpha occ. eigenvalues -- -0.49366 -0.47863 -0.45793 -0.42964 -0.39390 Alpha occ. eigenvalues -- -0.34055 -0.30866 Alpha virt. eigenvalues -- 0.02650 0.03771 0.10197 0.14356 0.14489 Alpha virt. eigenvalues -- 0.15190 0.15286 0.16815 0.16931 0.18103 Alpha virt. eigenvalues -- 0.18516 0.19643 0.20299 0.20440 0.20641 Alpha virt. eigenvalues -- 0.20967 0.22066 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.45699 -1.18007 -1.16030 -0.87659 -0.85636 1 1 C 1S 0.31909 -0.11628 0.49749 -0.29946 -0.28141 2 1PX 0.00264 0.17468 -0.01674 -0.19687 0.14797 3 1PY -0.09437 0.04146 -0.03130 -0.08825 -0.04575 4 1PZ -0.04510 0.04297 -0.05019 -0.12023 0.02770 5 2 H 1S 0.08571 -0.04534 0.17984 -0.16757 -0.15796 6 3 C 1S 0.31184 0.41886 0.29148 -0.28420 0.30915 7 1PX -0.04734 0.10176 -0.09115 0.14537 0.15467 8 1PY -0.07846 -0.11657 0.05082 -0.16985 -0.00891 9 1PZ -0.04402 -0.06577 -0.00949 -0.11899 -0.01304 10 4 C 1S 0.33521 0.51735 -0.00742 0.36083 0.03781 11 1PX -0.08560 -0.01666 0.00223 0.06084 0.05580 12 1PY 0.01098 0.07708 0.13207 -0.10033 0.24228 13 1PZ 0.04312 0.06990 0.02653 -0.09098 0.08006 14 5 H 1S 0.09599 0.19165 -0.01446 0.19781 0.01369 15 6 H 1S 0.08352 0.15127 0.10292 -0.15887 0.17968 16 7 H 1S 0.19301 0.16484 -0.09008 0.19919 -0.14573 17 8 C 1S 0.38354 0.02054 -0.45897 -0.21258 -0.35500 18 1PX -0.05809 0.15243 0.08233 0.14673 -0.20710 19 1PY 0.07759 0.02272 0.00201 0.02419 0.04780 20 1PZ -0.04188 -0.02640 0.01794 -0.12550 0.03906 21 9 H 1S 0.16867 0.08016 -0.18395 0.04893 -0.25722 22 10 H 1S 0.12707 0.04136 -0.15394 -0.10949 -0.18657 23 11 C 1S 0.38694 -0.30659 -0.34008 -0.17888 0.36671 24 1PX 0.08744 0.04114 -0.13438 -0.13425 -0.19832 25 1PY 0.04764 -0.04962 0.08683 0.09622 0.04223 26 1PZ -0.04212 0.03486 -0.00679 -0.13083 -0.03289 27 12 H 1S 0.12710 -0.12623 -0.09346 -0.09070 0.19482 28 13 H 1S 0.16840 -0.17154 -0.09249 0.06497 0.24820 29 14 C 1S 0.35593 -0.38446 0.32539 0.35741 -0.05411 30 1PX 0.07910 0.00868 0.07496 -0.10359 -0.07157 31 1PY -0.03487 0.03205 0.14154 -0.07336 -0.22886 32 1PZ 0.04824 -0.03711 0.06566 -0.09661 -0.06616 33 15 H 1S 0.20268 -0.17194 0.02921 0.20347 0.11468 34 16 H 1S 0.10416 -0.15334 0.11287 0.19792 -0.01113 6 7 8 9 10 O O O O O Eigenvalues -- -0.67393 -0.65847 -0.60481 -0.54266 -0.52130 1 1 C 1S 0.24540 -0.09758 0.03261 -0.01530 0.06690 2 1PX -0.13896 -0.25677 -0.02938 0.18620 0.04766 3 1PY 0.11891 0.01580 0.35132 -0.02240 -0.14892 4 1PZ 0.10780 -0.01308 0.22733 0.16830 -0.07247 5 2 H 1S 0.24223 0.00673 0.29656 0.00196 -0.09215 6 3 C 1S -0.25888 0.00126 0.03662 0.02326 -0.07059 7 1PX -0.06857 0.28382 0.17959 -0.19973 -0.00262 8 1PY -0.06453 -0.07697 0.29667 0.01420 0.15806 9 1PZ -0.09560 0.03836 0.23217 0.12143 0.18120 10 4 C 1S 0.28991 0.05956 -0.03672 -0.03338 -0.01648 11 1PX 0.15965 0.24208 0.23811 -0.17598 0.43113 12 1PY -0.11463 0.11170 -0.15663 -0.19567 -0.17110 13 1PZ -0.15245 0.17549 -0.06218 -0.00059 0.03725 14 5 H 1S 0.25939 0.16755 0.16896 -0.11146 0.36087 15 6 H 1S -0.20874 0.10091 0.29751 -0.02521 0.10206 16 7 H 1S 0.11563 -0.23710 0.01967 0.12217 -0.16532 17 8 C 1S -0.22691 0.12854 0.02830 -0.05567 0.02776 18 1PX -0.12865 0.01989 0.07017 0.47355 0.12491 19 1PY 0.04453 -0.01821 -0.15924 0.03336 -0.01007 20 1PZ -0.01363 0.35257 -0.19220 0.16005 0.19820 21 9 H 1S -0.09765 -0.15739 0.19682 0.06895 -0.07815 22 10 H 1S -0.15809 0.27356 -0.06907 0.25417 0.20837 23 11 C 1S 0.26638 0.00796 0.00986 -0.02869 -0.05789 24 1PX -0.14604 0.03593 -0.11929 -0.43935 -0.01966 25 1PY -0.00353 -0.00578 -0.11085 0.23277 0.08864 26 1PZ 0.15557 0.31425 -0.19928 0.21433 -0.09652 27 12 H 1S 0.25943 0.17276 -0.08292 0.32236 -0.08428 28 13 H 1S 0.03694 -0.19080 0.19034 0.03763 0.06295 29 14 C 1S -0.24157 0.17090 -0.02778 -0.03013 0.01512 30 1PX 0.09265 -0.22786 -0.30235 -0.13769 0.40963 31 1PY 0.11062 0.19573 -0.01993 -0.18852 -0.18474 32 1PZ 0.21007 0.09860 -0.07602 0.02342 -0.04610 33 15 H 1S -0.20439 -0.17965 0.01249 0.01945 0.22228 34 16 H 1S -0.16085 0.25930 0.19011 0.05891 -0.34466 11 12 13 14 15 O O O O O Eigenvalues -- -0.49366 -0.47863 -0.45793 -0.42964 -0.39390 1 1 C 1S -0.07224 -0.01767 -0.04323 -0.04786 -0.00806 2 1PX -0.04364 0.35350 -0.18439 -0.26186 -0.07892 3 1PY -0.28083 0.12019 -0.05704 0.31864 -0.13117 4 1PZ -0.20013 0.02181 0.35734 -0.10766 -0.07406 5 2 H 1S -0.30382 -0.00968 0.14813 0.22965 -0.13575 6 3 C 1S 0.07037 -0.00618 -0.03808 -0.05214 0.00172 7 1PX 0.10085 -0.27006 0.13013 0.37586 0.02136 8 1PY 0.28992 0.23695 -0.14831 0.14056 0.15661 9 1PZ 0.19396 -0.01491 0.32186 -0.11900 0.07899 10 4 C 1S -0.07735 0.07946 0.00064 0.02118 0.06797 11 1PX 0.02487 0.07303 -0.11059 -0.22869 -0.17376 12 1PY -0.18947 -0.15707 -0.17520 0.10694 -0.15262 13 1PZ -0.18522 -0.29332 0.18330 -0.22550 -0.26735 14 5 H 1S 0.00885 0.14632 -0.06528 -0.22959 -0.08967 15 6 H 1S 0.31722 -0.03677 0.12471 0.20321 0.15859 16 7 H 1S 0.16798 0.14733 0.05620 0.20611 0.24474 17 8 C 1S -0.04184 -0.03347 -0.04152 -0.02590 -0.05852 18 1PX -0.04857 -0.26341 -0.09558 0.02974 -0.02301 19 1PY -0.04515 0.14205 0.42695 0.00965 0.13945 20 1PZ -0.26006 0.18797 -0.06730 0.14859 0.33183 21 9 H 1S 0.20292 -0.22496 -0.11373 -0.07159 -0.29973 22 10 H 1S -0.23505 -0.00791 -0.10829 0.09642 0.23559 23 11 C 1S 0.04134 -0.03386 -0.04176 -0.02392 0.05530 24 1PX -0.00373 0.29230 0.27993 -0.02314 -0.03969 25 1PY 0.05347 0.01245 0.36182 0.02477 -0.10454 26 1PZ 0.26860 0.20911 -0.03360 0.15979 -0.32058 27 12 H 1S 0.22843 0.00576 -0.08703 0.10892 -0.24514 28 13 H 1S -0.21390 -0.23877 -0.14757 -0.08345 0.28673 29 14 C 1S 0.07905 0.07423 -0.00724 0.02407 -0.06063 30 1PX 0.11129 -0.19530 -0.02154 0.26251 -0.06368 31 1PY 0.15959 -0.10668 -0.23429 -0.03878 0.19667 32 1PZ 0.16618 -0.29617 0.21054 -0.25131 0.24365 33 15 H 1S -0.14958 0.13434 0.04579 0.24113 -0.22227 34 16 H 1S -0.01313 0.19637 -0.04590 -0.23942 0.06342 16 17 18 19 20 O O V V V Eigenvalues -- -0.34055 -0.30866 0.02650 0.03771 0.10197 1 1 C 1S 0.00544 -0.00575 -0.00738 -0.01639 -0.00499 2 1PX 0.02261 0.09425 0.07508 0.06746 -0.04115 3 1PY 0.16095 0.27335 0.27903 0.20490 -0.22315 4 1PZ -0.26131 -0.37499 -0.36296 -0.24177 0.32260 5 2 H 1S -0.01554 -0.02401 0.01326 0.00478 -0.00564 6 3 C 1S -0.00742 -0.00837 0.00649 0.02064 0.00759 7 1PX -0.06068 0.02622 0.03385 -0.07145 0.06481 8 1PY -0.23171 0.22670 0.11439 -0.34376 0.20535 9 1PZ 0.37017 -0.27914 -0.17089 0.42013 -0.30411 10 4 C 1S 0.02647 -0.06870 0.05941 0.00694 0.04268 11 1PX -0.11683 0.09452 -0.12406 0.04006 -0.07936 12 1PY -0.36296 0.03555 -0.33904 0.16726 -0.25447 13 1PZ 0.39951 0.07328 0.36985 -0.24293 0.27945 14 5 H 1S -0.01174 0.05076 -0.02741 -0.00821 -0.02649 15 6 H 1S 0.02905 -0.01769 0.00678 -0.01571 0.00178 16 7 H 1S 0.03341 -0.14058 0.05793 0.06843 0.05015 17 8 C 1S -0.08233 0.06070 -0.03653 -0.02412 -0.03702 18 1PX -0.02793 0.17944 -0.11207 -0.11514 -0.08152 19 1PY 0.17385 0.49302 -0.33626 -0.40366 -0.37234 20 1PZ -0.00913 -0.14227 0.09467 0.08216 0.09238 21 9 H 1S -0.09825 0.04744 -0.08252 0.04602 -0.05265 22 10 H 1S -0.06753 0.00954 -0.04955 0.03911 -0.03264 23 11 C 1S 0.06683 0.07078 0.00365 0.03815 0.03612 24 1PX -0.07717 0.02870 0.02580 0.08488 0.11231 25 1PY -0.25087 0.45839 0.00165 0.52219 0.40356 26 1PZ 0.04425 -0.13423 0.01284 -0.11827 -0.08854 27 12 H 1S 0.05739 0.02366 -0.07248 -0.00270 0.03610 28 13 H 1S 0.07325 0.07182 -0.10164 0.01467 0.08757 29 14 C 1S -0.00616 -0.07872 0.04309 -0.03145 -0.03586 30 1PX 0.08324 -0.04617 -0.06357 -0.00365 0.05135 31 1PY 0.32359 0.16284 -0.35914 0.07507 0.29041 32 1PZ -0.39347 -0.02138 0.41172 -0.03306 -0.32344 33 15 H 1S 0.01500 -0.15492 -0.00041 -0.10199 -0.07609 34 16 H 1S -0.00220 0.04026 -0.01515 0.00192 0.00458 21 22 23 24 25 V V V V V Eigenvalues -- 0.14356 0.14489 0.15190 0.15286 0.16815 1 1 C 1S 0.26903 -0.02879 0.22623 0.13540 -0.08228 2 1PX 0.33023 -0.20260 0.05042 0.04719 0.09336 3 1PY -0.08202 0.14012 0.09111 -0.03549 -0.11423 4 1PZ -0.00052 0.04058 0.04474 -0.05958 -0.08660 5 2 H 1S -0.07860 -0.18315 -0.29922 -0.04921 0.22740 6 3 C 1S -0.19592 0.22441 -0.14262 -0.19169 0.06832 7 1PX 0.39403 -0.07095 0.09444 -0.00830 0.12964 8 1PY -0.03695 0.08942 0.01787 -0.09591 0.00382 9 1PZ 0.02832 0.03263 0.05265 -0.03533 0.03520 10 4 C 1S 0.00723 -0.21255 0.09283 0.20714 -0.25264 11 1PX 0.31665 0.08699 0.03183 -0.09447 0.05185 12 1PY 0.09422 0.08678 0.07167 -0.07914 0.12091 13 1PZ 0.16233 0.13049 0.03568 -0.12951 0.08334 14 5 H 1S -0.30769 0.12402 -0.08437 -0.10646 0.18818 15 6 H 1S -0.07316 -0.24154 0.03204 0.26195 -0.15585 16 7 H 1S 0.29563 0.29526 0.01854 -0.33885 0.37699 17 8 C 1S -0.16065 -0.09504 0.13831 0.16264 0.27753 18 1PX -0.06054 -0.08605 0.09503 0.08828 0.02203 19 1PY 0.08280 0.06572 -0.10916 -0.00683 -0.00914 20 1PZ 0.14491 0.22653 -0.26441 0.20083 -0.07429 21 9 H 1S 0.24282 0.24833 -0.39984 0.05550 -0.33277 22 10 H 1S 0.05453 -0.07055 0.05689 -0.37739 -0.17514 23 11 C 1S 0.06389 -0.12843 -0.15517 -0.19712 -0.30345 24 1PX 0.00217 0.09641 0.10105 0.15422 0.03180 25 1PY -0.01087 0.04782 -0.01154 0.05020 -0.01969 26 1PZ 0.08308 0.22909 -0.17984 0.33353 0.04388 27 12 H 1S -0.13341 -0.04861 0.35356 -0.04676 0.22947 28 13 H 1S 0.02017 0.27474 -0.03704 0.48813 0.30575 29 14 C 1S -0.12646 -0.09766 -0.27096 -0.09289 0.10230 30 1PX 0.15177 -0.19230 -0.04652 -0.03528 0.10385 31 1PY -0.09758 0.23315 0.15253 -0.07444 -0.16113 32 1PZ -0.04048 0.19240 0.15870 -0.00095 -0.05080 33 15 H 1S -0.05306 0.37442 0.41760 0.02211 -0.28794 34 16 H 1S 0.29208 -0.15950 0.15780 0.04917 0.02932 26 27 28 29 30 V V V V V Eigenvalues -- 0.16931 0.18103 0.18516 0.19643 0.20299 1 1 C 1S -0.03590 -0.32197 0.00585 0.01711 0.04352 2 1PX -0.06507 -0.01705 -0.02507 -0.03482 -0.01096 3 1PY -0.13661 -0.06853 -0.15557 -0.27229 0.02007 4 1PZ -0.11489 -0.06725 -0.15031 -0.19148 -0.00056 5 2 H 1S 0.17004 0.32540 0.16324 0.23649 -0.04628 6 3 C 1S -0.05587 0.32074 -0.00609 0.04160 -0.04245 7 1PX -0.06802 0.01651 -0.06006 -0.06418 -0.02726 8 1PY -0.16864 0.07112 -0.16394 -0.25930 -0.03330 9 1PZ -0.15067 0.06756 -0.15631 -0.19509 -0.01148 10 4 C 1S -0.28065 0.10837 -0.02433 -0.12822 -0.06404 11 1PX -0.25985 0.19374 0.12917 0.35386 -0.00645 12 1PY 0.02256 -0.24281 -0.14504 -0.11938 0.08013 13 1PZ 0.00175 -0.16437 -0.02711 -0.04530 0.03215 14 5 H 1S 0.44043 -0.28217 -0.11870 -0.19499 0.05754 15 6 H 1S 0.25191 -0.32458 0.18779 0.20612 0.06359 16 7 H 1S 0.05423 -0.17717 -0.03029 0.19198 0.09224 17 8 C 1S -0.09732 -0.04840 -0.27494 0.17964 -0.11724 18 1PX -0.01581 0.16467 -0.25851 0.11601 0.41427 19 1PY -0.00604 -0.02993 0.05611 -0.01491 -0.00941 20 1PZ 0.05257 0.02340 -0.10787 0.02103 0.39474 21 9 H 1S 0.10374 -0.00774 0.22148 -0.18896 0.15437 22 10 H 1S 0.04952 -0.05743 0.39708 -0.18621 -0.34484 23 11 C 1S 0.04534 0.02351 -0.27652 0.13499 0.14006 24 1PX -0.00745 0.18226 0.23736 -0.17020 0.36588 25 1PY 0.02283 -0.04482 -0.07142 0.06016 -0.16642 26 1PZ 0.00974 -0.01683 -0.12417 0.02358 -0.38140 27 12 H 1S -0.04713 0.08099 0.40208 -0.18335 0.31608 28 13 H 1S -0.04908 0.04680 0.19285 -0.17272 -0.17497 29 14 C 1S -0.35184 -0.10012 -0.01400 -0.13471 0.05249 30 1PX 0.22520 0.28883 -0.19582 -0.33924 -0.06908 31 1PY -0.02140 0.11674 -0.08151 0.07926 -0.05287 32 1PZ 0.03106 0.16247 -0.02805 -0.03692 -0.03898 33 15 H 1S 0.19342 0.15161 -0.03305 0.20716 -0.07889 34 16 H 1S 0.47032 0.28466 -0.13581 -0.17295 -0.07039 31 32 33 34 V V V V Eigenvalues -- 0.20440 0.20641 0.20967 0.22066 1 1 C 1S 0.33719 0.03811 0.00367 -0.10387 2 1PX -0.30259 -0.05320 0.51142 0.05046 3 1PY 0.00456 -0.02843 -0.04246 0.39843 4 1PZ -0.05353 -0.04781 0.06225 0.30359 5 2 H 1S -0.28264 -0.00109 0.11379 -0.26031 6 3 C 1S 0.33253 -0.02175 -0.01056 0.10526 7 1PX 0.28315 -0.03343 0.47222 -0.12770 8 1PY -0.13799 0.01506 -0.18590 -0.37286 9 1PZ -0.05145 0.02378 -0.04996 -0.29921 10 4 C 1S -0.16988 -0.03522 -0.16383 -0.20156 11 1PX -0.03060 -0.00909 -0.23484 0.24036 12 1PY -0.31972 0.07827 -0.17898 -0.19839 13 1PZ -0.24656 0.03677 -0.17687 -0.10393 14 5 H 1S 0.07148 0.04195 0.22963 -0.06859 15 6 H 1S -0.28029 0.01397 -0.11277 0.25214 16 7 H 1S -0.11976 0.09174 -0.14099 0.11093 17 8 C 1S 0.02672 -0.28565 -0.04664 0.01143 18 1PX 0.00605 0.42581 0.04562 0.04080 19 1PY 0.01029 -0.14770 -0.00274 0.01338 20 1PZ -0.01282 -0.32836 -0.01208 -0.04412 21 9 H 1S -0.02136 -0.19215 0.01780 -0.06420 22 10 H 1S -0.01061 0.23564 0.02264 0.00694 23 11 C 1S 0.01563 0.28963 0.04105 -0.00830 24 1PX -0.01569 0.43817 0.04648 0.02544 25 1PY 0.00847 -0.04908 -0.01836 -0.03206 26 1PZ -0.02413 0.32291 0.01398 0.04250 27 12 H 1S -0.00045 -0.22674 -0.01770 -0.00851 28 13 H 1S -0.03394 0.17332 -0.00786 0.05915 29 14 C 1S -0.16953 0.00755 0.16990 0.20596 30 1PX -0.11555 -0.08397 -0.12283 0.30294 31 1PY -0.29407 -0.06536 0.27052 0.06964 32 1PZ -0.24304 -0.05478 0.17783 0.11018 33 15 H 1S -0.11159 -0.06998 0.13626 -0.11018 34 16 H 1S 0.06871 -0.05273 -0.22737 0.06606 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.23408 2 1PX -0.00504 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0.000000 0.000000 2 H 0.000000 0.872542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164660 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.223529 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.882477 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872853 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844051 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.276057 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874912 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254428 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875301 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.871566 0.000000 0.000000 0.000000 14 C 0.000000 4.215255 0.000000 0.000000 15 H 0.000000 0.000000 0.848668 0.000000 16 H 0.000000 0.000000 0.000000 0.883428 Mulliken charges: 1 1 C -0.174758 2 H 0.127458 3 C -0.164660 4 C -0.223529 5 H 0.117523 6 H 0.127147 7 H 0.155949 8 C -0.276057 9 H 0.134483 10 H 0.125088 11 C -0.254428 12 H 0.124699 13 H 0.128434 14 C -0.215255 15 H 0.151332 16 H 0.116572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047300 3 C -0.037512 4 C 0.049943 8 C -0.016486 11 C -0.001294 14 C 0.052650 APT charges: 1 1 C -0.174758 2 H 0.127458 3 C -0.164660 4 C -0.223529 5 H 0.117523 6 H 0.127147 7 H 0.155949 8 C -0.276057 9 H 0.134483 10 H 0.125088 11 C -0.254428 12 H 0.124699 13 H 0.128434 14 C -0.215255 15 H 0.151332 16 H 0.116572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047300 3 C -0.037512 4 C 0.049943 8 C -0.016486 11 C -0.001294 14 C 0.052650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0831 Y= -0.3188 Z= -0.2733 Tot= 0.4281 N-N= 1.466731643798D+02 E-N=-2.482185803796D+02 KE=-2.158899721770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.456992 -1.361321 2 O -1.180071 -1.089676 3 O -1.160300 -1.062177 4 O -0.876595 -0.821259 5 O -0.856365 -0.807007 6 O -0.673927 -0.652946 7 O -0.658471 -0.627234 8 O -0.604810 -0.568057 9 O -0.542662 -0.485889 10 O -0.521296 -0.501992 11 O -0.493658 -0.487286 12 O -0.478634 -0.425866 13 O -0.457927 -0.429636 14 O -0.429638 -0.423044 15 O -0.393903 -0.396476 16 O -0.340551 -0.342508 17 O -0.308657 -0.312125 18 V 0.026503 -0.230422 19 V 0.037711 -0.222379 20 V 0.101972 -0.189026 21 V 0.143556 -0.229657 22 V 0.144891 -0.249387 23 V 0.151903 -0.264865 24 V 0.152859 -0.261853 25 V 0.168150 -0.262014 26 V 0.169309 -0.245046 27 V 0.181026 -0.219786 28 V 0.185160 -0.223248 29 V 0.196433 -0.190000 30 V 0.202989 -0.168725 31 V 0.204399 -0.161612 32 V 0.206410 -0.155831 33 V 0.209672 -0.141653 34 V 0.220664 -0.140604 Total kinetic energy from orbitals=-2.158899721770D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.483 -2.441 50.499 1.946 8.532 23.991 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.097306592 0.003277680 -0.017416720 2 1 -0.001620966 0.019160113 0.001453950 3 6 -0.095822801 -0.000938734 -0.016297481 4 6 0.007633615 0.073569502 -0.044592899 5 1 0.021345188 -0.003514109 0.001182870 6 1 0.001226491 0.019598711 0.001681312 7 1 -0.000518532 -0.015393250 -0.094885423 8 6 -0.016329432 -0.009584739 0.089044347 9 1 0.021174422 -0.073201955 0.049508578 10 1 0.013343691 0.005682855 0.023684305 11 6 0.014536160 -0.002663747 0.076589961 12 1 -0.013447677 0.005744379 0.024160815 13 1 -0.026970262 -0.071807020 0.045896942 14 6 -0.004410663 0.070138700 -0.039665085 15 1 0.005214123 -0.017627343 -0.098224487 16 1 -0.022659948 -0.002441044 -0.002120984 ------------------------------------------------------------------- Cartesian Forces: Max 0.098224487 RMS 0.042419412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.166643644 RMS 0.054331225 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11435 -0.01012 0.00976 0.01231 0.01919 Eigenvalues --- 0.02279 0.02598 0.02966 0.03551 0.03598 Eigenvalues --- 0.04215 0.04824 0.06815 0.07854 0.08668 Eigenvalues --- 0.10202 0.10454 0.10702 0.10854 0.10959 Eigenvalues --- 0.11228 0.13617 0.14298 0.15397 0.18081 Eigenvalues --- 0.18863 0.20060 0.21613 0.36286 0.38508 Eigenvalues --- 0.39646 0.40571 0.41071 0.41114 0.42083 Eigenvalues --- 0.42241 0.43326 0.48349 0.49517 0.70991 Eigenvalues --- 0.73663 0.98637 Eigenvectors required to have negative eigenvalues: R2 D21 D7 D24 D15 1 0.28000 -0.27388 0.27071 -0.26999 0.26612 D10 D18 A22 R11 A10 1 -0.25320 0.24502 0.23548 -0.19062 0.18683 RFO step: Lambda0=5.718376637D-02 Lambda=-2.29141208D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.09151423 RMS(Int)= 0.01123532 Iteration 2 RMS(Cart)= 0.01962667 RMS(Int)= 0.00180845 Iteration 3 RMS(Cart)= 0.00030170 RMS(Int)= 0.00179261 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00179261 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00179261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01742 0.00000 0.01634 0.01634 2.03835 R2 2.91018 -0.07362 0.00000 -0.15045 -0.15073 2.75945 R3 2.56096 0.03083 0.00000 0.02038 0.02074 2.58170 R4 2.56096 0.02625 0.00000 0.02965 0.02903 2.58999 R5 2.02201 0.01755 0.00000 0.01733 0.01733 2.03934 R6 2.02201 0.02135 0.00000 0.01998 0.01998 2.04199 R7 2.02201 0.08052 0.00000 0.01591 0.01563 2.03763 R8 2.04845 0.16664 0.00000 0.15849 0.15741 2.20586 R9 2.02201 0.07834 0.00000 0.01173 0.01159 2.03360 R10 2.02201 0.02430 0.00000 0.01499 0.01499 2.03700 R11 2.56096 0.02560 0.00000 0.03311 0.03334 2.59430 R12 2.02201 0.02481 0.00000 0.01185 0.01185 2.03385 R13 2.02201 0.07615 0.00000 0.03989 0.04026 2.06226 R14 2.16620 0.15921 0.00000 0.11669 0.11760 2.28380 R15 2.02201 0.08102 0.00000 0.02625 0.02684 2.04885 R16 2.02201 0.02266 0.00000 0.01414 0.01414 2.03614 A1 2.09241 -0.02776 0.00000 0.00627 0.00669 2.09910 A2 2.09836 -0.01130 0.00000 -0.00993 -0.00945 2.08890 A3 2.09241 0.03906 0.00000 0.00367 0.00192 2.09434 A4 2.09241 0.03777 0.00000 0.02781 0.02495 2.11736 A5 2.09836 -0.02779 0.00000 -0.00149 -0.00066 2.09769 A6 2.09241 -0.00998 0.00000 -0.02632 -0.02547 2.06694 A7 2.09241 -0.00577 0.00000 -0.03895 -0.03908 2.05333 A8 2.09836 0.01865 0.00000 0.07933 0.07617 2.17453 A9 2.09241 -0.01288 0.00000 -0.04038 -0.04074 2.05167 A10 1.89116 0.14516 0.00000 0.04412 0.04144 1.93260 A11 2.09241 -0.00104 0.00000 0.02865 0.02585 2.11827 A12 2.09836 -0.00062 0.00000 -0.04252 -0.04533 2.05303 A13 2.09241 0.00166 0.00000 0.01387 0.01115 2.10356 A14 1.67965 0.14947 0.00000 0.05747 0.05027 1.72992 A15 2.09836 0.00059 0.00000 -0.00095 -0.00137 2.09699 A16 2.09241 0.00124 0.00000 -0.00203 -0.00182 2.09060 A17 2.09241 -0.00183 0.00000 0.00298 0.00249 2.09491 A18 1.59142 0.15478 0.00000 0.01786 0.02224 1.61365 A19 2.09836 0.02201 0.00000 0.00600 0.00528 2.10363 A20 2.09241 -0.00854 0.00000 -0.00242 -0.00211 2.09030 A21 2.09241 -0.01347 0.00000 -0.00358 -0.00326 2.08915 A22 1.81655 0.14645 0.00000 -0.02283 -0.01784 1.79871 D1 3.14159 -0.00633 0.00000 -0.01962 -0.02089 3.12071 D2 0.00000 -0.00200 0.00000 0.03226 0.03236 0.03236 D3 0.00000 -0.00227 0.00000 0.02441 0.02332 0.02332 D4 3.14159 0.00205 0.00000 0.07629 0.07656 -3.06503 D5 3.14159 -0.00923 0.00000 -0.01171 -0.01293 3.12866 D6 0.00000 0.00346 0.00000 0.00201 0.00208 0.00208 D7 0.00000 -0.01330 0.00000 -0.05589 -0.05688 -0.05688 D8 3.14159 -0.00061 0.00000 -0.04217 -0.04186 3.09973 D9 3.14159 -0.00143 0.00000 0.05653 0.05805 -3.08354 D10 0.00000 0.00716 0.00000 0.15223 0.15232 0.15232 D11 0.00000 -0.00574 0.00000 0.00483 0.00572 0.00572 D12 3.14159 0.00284 0.00000 0.10054 0.09999 -3.04161 D13 -2.02358 -0.01782 0.00000 0.00680 0.01073 -2.01285 D14 1.11801 -0.00924 0.00000 0.10251 0.10491 1.22293 D15 1.22235 0.01270 0.00000 -0.29590 -0.29670 0.92565 D16 -1.86582 -0.03019 0.00000 -0.01559 -0.01590 -1.88172 D17 1.27577 -0.03502 0.00000 0.12332 0.12175 1.39753 D18 3.14159 0.00169 0.00000 -0.04764 -0.04558 3.09601 D19 0.00000 0.00122 0.00000 -0.00784 -0.00560 -0.00560 D20 0.00000 -0.00313 0.00000 0.09127 0.09085 0.09085 D21 3.14159 -0.00360 0.00000 0.13107 0.13083 -3.01076 D22 -1.15294 0.02258 0.00000 0.02823 0.02960 -1.12334 D23 1.98866 0.02212 0.00000 0.06790 0.06953 2.05818 D24 -1.24965 -0.03450 0.00000 -0.05686 -0.05823 -1.30788 D25 2.14242 0.01184 0.00000 0.01198 0.01364 2.15607 D26 -0.99917 -0.00086 0.00000 -0.00174 -0.00136 -1.00053 Item Value Threshold Converged? Maximum Force 0.166644 0.000450 NO RMS Force 0.054331 0.000300 NO Maximum Displacement 0.352251 0.001800 NO RMS Displacement 0.103562 0.001200 NO Predicted change in Energy=-7.135357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499512 2.905014 2.168756 2 1 0 -3.042352 3.836358 2.131369 3 6 0 -1.040052 2.905103 2.216453 4 6 0 -0.329607 1.735284 2.288820 5 1 0 0.745078 1.805921 2.376592 6 1 0 -0.498075 3.837883 2.244690 7 1 0 -0.757654 0.751477 2.181289 8 6 0 -1.105736 0.856409 3.850584 9 1 0 -0.659517 0.147297 3.175221 10 1 0 -0.509461 1.408918 4.558488 11 6 0 -2.476511 0.915600 3.897229 12 1 0 -2.965671 1.580088 4.588267 13 1 0 -3.069475 0.259564 3.257735 14 6 0 -3.184617 1.724310 2.223598 15 1 0 -2.652970 0.779758 2.249530 16 1 0 -4.262072 1.730726 2.227210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078646 0.000000 3 C 1.460239 2.209906 0.000000 4 C 2.468029 3.434864 1.370564 0.000000 5 H 3.431992 4.304352 2.102507 1.080575 0.000000 6 H 2.209471 2.546800 1.079173 2.109798 2.385728 7 H 2.769828 3.839119 2.172347 1.078269 1.846131 8 C 2.994651 3.947946 2.621420 1.952922 2.549458 9 H 3.464615 4.514057 2.944408 1.848310 2.315541 10 H 3.451003 4.266019 2.829351 2.300056 2.547970 11 C 2.635510 3.459663 2.974314 2.805005 3.672008 12 H 2.797635 3.336612 3.330041 3.501481 4.325756 13 H 2.917042 3.750053 3.493094 3.259359 4.209329 14 C 1.366176 2.118843 2.448159 2.855775 3.933519 15 H 2.132319 3.083567 2.668274 2.512486 3.551885 16 H 2.118723 2.435280 3.429386 3.932950 5.009943 6 7 8 9 10 6 H 0.000000 7 H 3.097951 0.000000 8 C 3.440542 1.708426 0.000000 9 H 3.809511 1.167290 1.076135 0.000000 10 H 3.354648 2.478892 1.077933 1.878199 0.000000 11 C 3.896771 2.434308 1.372844 2.100726 2.133052 12 H 4.083995 3.369789 2.127732 3.060709 2.462347 13 H 4.521363 2.597159 2.136343 2.413982 3.092999 14 C 3.418353 2.615022 2.778862 3.125490 3.564778 15 H 3.741085 1.896755 2.227819 2.287087 3.212749 16 H 4.313709 3.638954 3.655438 4.047762 4.429504 11 12 13 14 15 11 C 0.000000 12 H 1.076269 0.000000 13 H 1.091303 1.877465 0.000000 14 C 1.989086 2.379158 1.796713 0.000000 15 H 1.662679 2.491585 1.208535 1.084204 0.000000 16 H 2.577134 2.697765 2.156058 1.077481 1.869238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020291 1.041783 0.211732 2 1 0 -1.729174 1.631769 0.771087 3 6 0 0.400226 1.379132 0.236754 4 6 0 1.322470 0.629877 -0.446274 5 1 0 2.363659 0.899725 -0.342589 6 1 0 0.751890 2.202639 0.839069 7 1 0 1.077830 -0.155595 -1.143303 8 6 0 0.994030 -1.174125 0.225745 9 1 0 1.450465 -1.189029 -0.748685 10 1 0 1.581849 -1.035674 1.118627 11 6 0 -0.336490 -1.501551 0.310641 12 1 0 -0.823431 -1.540618 1.269661 13 1 0 -0.890203 -1.758786 -0.593889 14 6 0 -1.449708 -0.055205 -0.480117 15 1 0 -0.751019 -0.651041 -1.056583 16 1 0 -2.493295 -0.322860 -0.464281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4883766 4.2934301 2.5469990 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 145.4104430167 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969880 -0.010290 -0.006902 -0.243267 Ang= -28.20 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(RAM1) = 0.264472439827 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0123 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 0.051365017 -0.008123481 -0.007234563 2 1 -0.002252963 0.014245199 0.000380520 3 6 -0.048702960 -0.009909325 -0.011254234 4 6 0.004127828 0.060804002 -0.024670986 5 1 0.014891144 -0.002945087 0.001370113 6 1 0.001619747 0.014719747 0.000982510 7 1 0.002428360 -0.002825285 -0.076363039 8 6 -0.026196899 -0.002395270 0.059987394 9 1 0.013802888 -0.060472132 0.039140365 10 1 0.009705181 0.001571630 0.013589771 11 6 0.021382283 -0.004077300 0.054011676 12 1 -0.009749680 0.004050492 0.013658638 13 1 -0.017674664 -0.049439355 0.048395219 14 6 -0.000710748 0.056008731 -0.030574394 15 1 0.001025548 -0.008258168 -0.080685804 16 1 -0.015060082 -0.002954399 -0.000733186 ------------------------------------------------------------------- Cartesian Forces: Max 0.080685804 RMS 0.030892658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122671987 RMS 0.037292587 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10129 -0.00591 0.00980 0.01312 0.01913 Eigenvalues --- 0.02275 0.02596 0.02964 0.03549 0.03597 Eigenvalues --- 0.04223 0.04824 0.06487 0.07848 0.08638 Eigenvalues --- 0.10138 0.10486 0.10675 0.10822 0.10958 Eigenvalues --- 0.11214 0.13530 0.14283 0.15390 0.18046 Eigenvalues --- 0.18904 0.20199 0.21825 0.36269 0.38542 Eigenvalues --- 0.39527 0.40572 0.41069 0.41112 0.42076 Eigenvalues --- 0.42239 0.43177 0.48456 0.49593 0.70963 Eigenvalues --- 0.73634 0.97885 Eigenvectors required to have negative eigenvalues: D24 D7 D21 D18 D10 1 0.31093 -0.28501 0.26667 -0.25951 0.24780 R2 A22 A10 R11 A14 1 -0.24315 -0.23466 -0.19683 0.19240 -0.18610 RFO step: Lambda0=4.149846906D-02 Lambda=-1.44264155D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.08561564 RMS(Int)= 0.01178736 Iteration 2 RMS(Cart)= 0.02140930 RMS(Int)= 0.00186506 Iteration 3 RMS(Cart)= 0.00037835 RMS(Int)= 0.00184351 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00184351 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00184351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03835 0.01342 0.00000 0.01630 0.01630 2.05464 R2 2.75945 -0.03433 0.00000 -0.11129 -0.11179 2.64766 R3 2.58170 0.01536 0.00000 0.02393 0.02386 2.60556 R4 2.58999 0.00888 0.00000 0.00718 0.00673 2.59672 R5 2.03934 0.01356 0.00000 0.01647 0.01647 2.05581 R6 2.04199 0.01473 0.00000 0.01009 0.01009 2.05208 R7 2.03763 0.05375 0.00000 0.02436 0.02428 2.06191 R8 2.20586 0.12267 0.00000 0.14161 0.14199 2.34785 R9 2.03360 0.05622 0.00000 0.03032 0.03113 2.06473 R10 2.03700 0.01510 0.00000 0.00821 0.00821 2.04521 R11 2.59430 0.00612 0.00000 0.01768 0.01816 2.61246 R12 2.03385 0.01570 0.00000 0.01494 0.01494 2.04879 R13 2.06226 0.04813 0.00000 -0.00598 -0.00633 2.05593 R14 2.28380 0.12201 0.00000 0.19710 0.19656 2.48036 R15 2.04885 0.05539 0.00000 0.00327 0.00380 2.05264 R16 2.03614 0.01504 0.00000 0.01870 0.01870 2.05484 A1 2.09910 -0.02015 0.00000 -0.00164 -0.00106 2.09804 A2 2.08890 -0.00913 0.00000 -0.02553 -0.02488 2.06402 A3 2.09434 0.02916 0.00000 0.02559 0.02357 2.11791 A4 2.11736 0.02393 0.00000 0.00561 0.00328 2.12064 A5 2.09769 -0.01810 0.00000 0.00265 0.00352 2.10122 A6 2.06694 -0.00601 0.00000 -0.00974 -0.00878 2.05816 A7 2.05333 0.00163 0.00000 0.01468 0.01549 2.06883 A8 2.17453 0.00436 0.00000 -0.01117 -0.01300 2.16153 A9 2.05167 -0.00625 0.00000 -0.00176 -0.00099 2.05068 A10 1.93260 0.09345 0.00000 -0.03294 -0.02862 1.90398 A11 2.11827 -0.00476 0.00000 -0.01490 -0.01511 2.10316 A12 2.05303 0.00358 0.00000 0.01518 0.01521 2.06824 A13 2.10356 0.00173 0.00000 0.00119 0.00126 2.10483 A14 1.72992 0.09703 0.00000 -0.00772 -0.00421 1.72571 A15 2.09699 0.00230 0.00000 0.00513 0.00098 2.09797 A16 2.09060 0.00186 0.00000 -0.02918 -0.03480 2.05580 A17 2.09491 -0.00409 0.00000 0.01786 0.01374 2.10865 A18 1.61365 0.10568 0.00000 0.04290 0.03666 1.65031 A19 2.10363 0.01349 0.00000 0.05939 0.05698 2.16062 A20 2.09030 -0.00370 0.00000 -0.02979 -0.03186 2.05844 A21 2.08915 -0.00989 0.00000 -0.03128 -0.03372 2.05543 A22 1.79871 0.10435 0.00000 0.02430 0.02284 1.82156 D1 3.12071 -0.00598 0.00000 -0.07551 -0.07619 3.04452 D2 0.03236 -0.00177 0.00000 -0.04212 -0.04227 -0.00991 D3 0.02332 -0.00282 0.00000 -0.03344 -0.03282 -0.00950 D4 -3.06503 0.00138 0.00000 -0.00004 0.00109 -3.06394 D5 3.12866 -0.00747 0.00000 -0.11857 -0.11845 3.01021 D6 0.00208 0.00066 0.00000 0.01219 0.01128 0.01337 D7 -0.05688 -0.01089 0.00000 -0.15980 -0.16041 -0.21729 D8 3.09973 -0.00277 0.00000 -0.02904 -0.03068 3.06905 D9 -3.08354 0.00191 0.00000 0.03429 0.03475 -3.04879 D10 0.15232 0.00563 0.00000 0.01175 0.01281 0.16512 D11 0.00572 -0.00261 0.00000 0.00182 0.00200 0.00772 D12 -3.04161 0.00112 0.00000 -0.02071 -0.01995 -3.06155 D13 -2.01285 -0.00472 0.00000 -0.01494 -0.01502 -2.02787 D14 1.22293 -0.00139 0.00000 -0.03827 -0.03758 1.18535 D15 0.92565 0.00126 0.00000 0.12734 0.12784 1.05349 D16 -1.88172 -0.01766 0.00000 -0.06834 -0.07025 -1.95197 D17 1.39753 -0.02230 0.00000 -0.08055 -0.08209 1.31543 D18 3.09601 0.00210 0.00000 -0.12959 -0.12957 2.96644 D19 -0.00560 0.00025 0.00000 0.04864 0.04620 0.04060 D20 0.09085 -0.00196 0.00000 -0.14035 -0.14007 -0.04922 D21 -3.01076 -0.00381 0.00000 0.03789 0.03570 -2.97506 D22 -1.12334 0.01357 0.00000 -0.16419 -0.16358 -1.28692 D23 2.05818 0.01158 0.00000 0.01412 0.01362 2.07181 D24 -1.30788 -0.02100 0.00000 0.29924 0.29793 -1.00995 D25 2.15607 0.00446 0.00000 0.00346 0.00003 2.15610 D26 -1.00053 -0.00361 0.00000 -0.12720 -0.12948 -1.13001 Item Value Threshold Converged? Maximum Force 0.122672 0.000450 NO RMS Force 0.037293 0.000300 NO Maximum Displacement 0.288296 0.001800 NO RMS Displacement 0.098811 0.001200 NO Predicted change in Energy=-4.622464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435228 2.923999 2.155619 2 1 0 -2.979638 3.865049 2.169695 3 6 0 -1.034238 2.920229 2.140147 4 6 0 -0.318222 1.751298 2.235783 5 1 0 0.763750 1.810087 2.307118 6 1 0 -0.481405 3.857152 2.132792 7 1 0 -0.766108 0.757942 2.179422 8 6 0 -1.136037 0.873628 3.913234 9 1 0 -0.601303 0.175734 3.264549 10 1 0 -0.599331 1.468844 4.640550 11 6 0 -2.518289 0.868894 3.890005 12 1 0 -3.078183 1.427529 4.631542 13 1 0 -3.012349 0.139629 3.251476 14 6 0 -3.154603 1.752066 2.256481 15 1 0 -2.720087 0.764042 2.134569 16 1 0 -4.236931 1.823589 2.332851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087269 0.000000 3 C 1.401080 2.162900 0.000000 4 C 2.421440 3.399330 1.374128 0.000000 5 H 3.390754 4.272552 2.119683 1.085913 0.000000 6 H 2.165345 2.498518 1.087889 2.114676 2.402347 7 H 2.734654 3.814960 2.179202 1.091116 1.861124 8 C 2.996853 3.922677 2.709756 2.062273 2.658149 9 H 3.485107 4.523961 2.997327 1.902865 2.334770 10 H 3.415096 4.184828 2.923641 2.437562 2.723847 11 C 2.690438 3.485579 3.077724 2.890568 3.763396 12 H 2.963614 3.465820 3.551466 3.669043 4.506633 13 H 3.047407 3.879442 3.588831 3.299610 4.235701 14 C 1.378804 2.121990 2.423651 2.836457 3.919109 15 H 2.178762 3.112048 2.737017 2.598822 3.641580 16 H 2.118596 2.403116 3.390722 3.920578 5.000765 6 7 8 9 10 6 H 0.000000 7 H 3.112608 0.000000 8 C 3.535524 1.776607 0.000000 9 H 3.853321 1.242428 1.092606 0.000000 10 H 3.465079 2.567167 1.082277 1.888257 0.000000 11 C 4.020743 2.451233 1.382455 2.132252 2.146078 12 H 4.346271 3.436121 2.143526 3.093638 2.479212 13 H 4.634339 2.564606 2.120666 2.411352 3.085286 14 C 3.404801 2.588267 2.755193 3.165496 3.506196 15 H 3.818249 1.954503 2.384297 2.472288 3.357721 16 H 4.275438 3.633972 3.607711 4.098937 4.322435 11 12 13 14 15 11 C 0.000000 12 H 1.084173 0.000000 13 H 1.087953 1.888810 0.000000 14 C 1.962980 2.398349 1.900053 0.000000 15 H 1.770105 2.608318 1.312550 1.086213 0.000000 16 H 2.507968 2.604523 2.275784 1.087374 1.860853 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 0.821306 1.184656 0.222287 2 1 0 1.199798 2.003569 0.829148 3 6 0 1.475520 -0.054307 0.223128 4 6 0 0.959179 -1.139421 -0.443315 5 1 0 1.458719 -2.097974 -0.339187 6 1 0 2.370906 -0.203478 0.822738 7 1 0 0.110431 -1.085319 -1.126860 8 6 0 -0.972166 -1.215704 0.275751 9 1 0 -0.827849 -1.755026 -0.663447 10 1 0 -0.735502 -1.686095 1.221290 11 6 0 -1.601384 0.014736 0.239927 12 1 0 -1.904813 0.499217 1.161145 13 1 0 -1.959946 0.373229 -0.722652 14 6 0 -0.363901 1.369511 -0.457576 15 1 0 -0.763507 0.662148 -1.178555 16 1 0 -0.859554 2.332896 -0.364828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987803 4.0558744 2.4888801 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 144.5289490772 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.781366 -0.002100 0.009328 0.624000 Ang= -77.23 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(RAM1) = 0.219070785865 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0102 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 -0.001894419 -0.009598404 -0.005536722 2 1 -0.002042441 0.010073012 0.000087107 3 6 0.001996474 -0.010421575 -0.004283824 4 6 0.003307938 0.041713242 -0.018844924 5 1 0.009010305 -0.003025554 0.001414400 6 1 0.001524496 0.010425389 -0.000105627 7 1 0.003481733 0.002672638 -0.063060545 8 6 -0.024868001 -0.003991871 0.040542586 9 1 0.008779282 -0.040957923 0.041248059 10 1 0.007031281 0.001612320 0.007348682 11 6 0.026305820 0.001117762 0.037895414 12 1 -0.006961701 0.001605199 0.006769145 13 1 -0.014100718 -0.043125672 0.037409369 14 6 -0.002660716 0.044339497 -0.014888199 15 1 0.000597703 0.000183007 -0.065507599 16 1 -0.009507036 -0.002621067 -0.000487322 ------------------------------------------------------------------- Cartesian Forces: Max 0.065507599 RMS 0.022719559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094277603 RMS 0.025797036 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08359 -0.00370 0.00981 0.01516 0.02033 Eigenvalues --- 0.02271 0.02597 0.02960 0.03546 0.03585 Eigenvalues --- 0.04202 0.04773 0.05567 0.07829 0.08615 Eigenvalues --- 0.10041 0.10500 0.10640 0.10868 0.10909 Eigenvalues --- 0.11187 0.13520 0.14228 0.15351 0.17986 Eigenvalues --- 0.18930 0.20240 0.22596 0.36249 0.38589 Eigenvalues --- 0.39326 0.40579 0.41069 0.41111 0.42077 Eigenvalues --- 0.42227 0.42997 0.48400 0.49947 0.70938 Eigenvalues --- 0.73641 0.96984 Eigenvectors required to have negative eigenvalues: D21 D10 D7 D15 A22 1 0.29445 0.28387 -0.27038 -0.26962 -0.25260 D18 D23 A10 R11 D16 1 -0.24474 0.21638 -0.19896 0.19468 -0.18785 RFO step: Lambda0=3.270168119D-02 Lambda=-1.02962682D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.06318274 RMS(Int)= 0.00384034 Iteration 2 RMS(Cart)= 0.00471981 RMS(Int)= 0.00110744 Iteration 3 RMS(Cart)= 0.00003127 RMS(Int)= 0.00110722 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00110722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 0.00974 0.00000 0.00745 0.00745 2.06209 R2 2.64766 0.01280 0.00000 0.03740 0.03724 2.68490 R3 2.60556 0.00494 0.00000 0.01003 0.00998 2.61554 R4 2.59672 0.00565 0.00000 0.00115 0.00104 2.59776 R5 2.05581 0.00975 0.00000 0.00785 0.00785 2.06366 R6 2.05208 0.00891 0.00000 0.00717 0.00717 2.05925 R7 2.06191 0.03566 0.00000 0.00481 0.00479 2.06670 R8 2.34785 0.09428 0.00000 0.18647 0.18669 2.53454 R9 2.06473 0.03380 0.00000 0.00660 0.00690 2.07163 R10 2.04521 0.00931 0.00000 0.00699 0.00699 2.05219 R11 2.61246 -0.00252 0.00000 0.00988 0.01001 2.62247 R12 2.04879 0.00905 0.00000 0.00976 0.00976 2.05855 R13 2.05593 0.03619 0.00000 -0.00083 -0.00100 2.05494 R14 2.48036 0.09144 0.00000 0.21314 0.21289 2.69325 R15 2.05264 0.03713 0.00000 0.00012 0.00030 2.05295 R16 2.05484 0.00926 0.00000 0.01197 0.01197 2.06681 A1 2.09804 -0.01177 0.00000 -0.00248 -0.00242 2.09562 A2 2.06402 -0.00460 0.00000 0.00387 0.00397 2.06799 A3 2.11791 0.01616 0.00000 -0.00485 -0.00597 2.11194 A4 2.12064 0.01656 0.00000 -0.01057 -0.01164 2.10900 A5 2.10122 -0.01256 0.00000 -0.00165 -0.00139 2.09982 A6 2.05816 -0.00419 0.00000 0.00950 0.00972 2.06788 A7 2.06883 0.00223 0.00000 0.00773 0.00804 2.07686 A8 2.16153 0.00270 0.00000 -0.00527 -0.00603 2.15550 A9 2.05068 -0.00510 0.00000 -0.00343 -0.00310 2.04758 A10 1.90398 0.06579 0.00000 -0.04615 -0.04532 1.85866 A11 2.10316 -0.00479 0.00000 -0.01515 -0.01561 2.08755 A12 2.06824 0.00282 0.00000 0.01654 0.01692 2.08516 A13 2.10483 0.00234 0.00000 -0.00513 -0.00553 2.09930 A14 1.72571 0.06654 0.00000 -0.02185 -0.02061 1.70510 A15 2.09797 0.00142 0.00000 -0.01336 -0.01731 2.08066 A16 2.05580 0.00437 0.00000 -0.01766 -0.02145 2.03435 A17 2.10865 -0.00539 0.00000 -0.00024 -0.00445 2.10420 A18 1.65031 0.06875 0.00000 -0.00314 -0.00469 1.64562 A19 2.16062 0.00280 0.00000 0.01820 0.01560 2.17622 A20 2.05844 0.00214 0.00000 -0.01315 -0.01526 2.04318 A21 2.05543 -0.00537 0.00000 -0.02090 -0.02316 2.03227 A22 1.82156 0.06557 0.00000 -0.03477 -0.03497 1.78658 D1 3.04452 -0.00352 0.00000 -0.06132 -0.06143 2.98310 D2 -0.00991 -0.00078 0.00000 -0.02447 -0.02464 -0.03455 D3 -0.00950 -0.00039 0.00000 -0.01447 -0.01455 -0.02405 D4 -3.06394 0.00234 0.00000 0.02239 0.02224 -3.04170 D5 3.01021 -0.00442 0.00000 -0.11706 -0.11704 2.89317 D6 0.01337 -0.00037 0.00000 0.01589 0.01561 0.02898 D7 -0.21729 -0.00786 0.00000 -0.16333 -0.16349 -0.38078 D8 3.06905 -0.00381 0.00000 -0.03038 -0.03084 3.03821 D9 -3.04879 0.00259 0.00000 0.04371 0.04367 -3.00512 D10 0.16512 0.00568 0.00000 0.06020 0.06021 0.22533 D11 0.00772 -0.00052 0.00000 0.00723 0.00703 0.01475 D12 -3.06155 0.00257 0.00000 0.02371 0.02357 -3.03799 D13 -2.02787 -0.00224 0.00000 -0.03904 -0.03920 -2.06707 D14 1.18535 0.00055 0.00000 -0.02314 -0.02335 1.16200 D15 1.05349 0.00292 0.00000 0.06637 0.06579 1.11928 D16 -1.95197 -0.00905 0.00000 -0.07874 -0.07902 -2.03099 D17 1.31543 -0.01254 0.00000 -0.04481 -0.04517 1.27026 D18 2.96644 0.00190 0.00000 -0.12615 -0.12557 2.84088 D19 0.04060 0.00047 0.00000 0.03398 0.03285 0.07345 D20 -0.04922 -0.00106 0.00000 -0.09144 -0.09075 -0.13997 D21 -2.97506 -0.00249 0.00000 0.06869 0.06767 -2.90739 D22 -1.28692 0.00721 0.00000 -0.12063 -0.12027 -1.40719 D23 2.07181 0.00488 0.00000 0.04224 0.04211 2.11392 D24 -1.00995 -0.01140 0.00000 0.17507 0.17502 -0.83493 D25 2.15610 -0.00247 0.00000 0.04033 0.03925 2.19535 D26 -1.13001 -0.00594 0.00000 -0.09182 -0.09207 -1.22208 Item Value Threshold Converged? Maximum Force 0.094278 0.000450 NO RMS Force 0.025797 0.000300 NO Maximum Displacement 0.201732 0.001800 NO RMS Displacement 0.064684 0.001200 NO Predicted change in Energy=-3.032120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429570 2.945849 2.128432 2 1 0 -2.968586 3.893620 2.172407 3 6 0 -1.009659 2.936003 2.079494 4 6 0 -0.308211 1.761016 2.210314 5 1 0 0.777276 1.800743 2.297529 6 1 0 -0.452572 3.874893 2.053060 7 1 0 -0.771187 0.771909 2.152047 8 6 0 -1.151382 0.879319 3.951582 9 1 0 -0.564578 0.184208 3.339813 10 1 0 -0.654981 1.476224 4.710944 11 6 0 -2.536981 0.848887 3.880545 12 1 0 -3.120319 1.320777 4.670288 13 1 0 -2.975006 0.071776 3.258672 14 6 0 -3.145875 1.771347 2.280553 15 1 0 -2.768451 0.781430 2.040092 16 1 0 -4.228123 1.861713 2.410059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091211 0.000000 3 C 1.420788 2.182443 0.000000 4 C 2.431192 3.409843 1.374677 0.000000 5 H 3.409358 4.292699 2.128260 1.089709 0.000000 6 H 2.185709 2.518912 1.092043 2.124628 2.423714 7 H 2.734375 3.817598 2.178402 1.093652 1.864779 8 C 3.037793 3.943818 2.784735 2.126109 2.702709 9 H 3.545744 4.571852 3.059228 1.956480 2.345232 10 H 3.460973 4.200089 3.030063 2.540572 2.825110 11 C 2.734718 3.517729 3.151595 2.930710 3.794241 12 H 3.095000 3.589144 3.711611 3.762078 4.588202 13 H 3.136118 3.973223 3.668357 3.326316 4.241785 14 C 1.384084 2.132409 2.441366 2.838552 3.923298 15 H 2.192568 3.121424 2.781562 2.653553 3.698304 16 H 2.118834 2.402407 3.409088 3.926289 5.007034 6 7 8 9 10 6 H 0.000000 7 H 3.120869 0.000000 8 C 3.614718 1.842393 0.000000 9 H 3.910171 1.341218 1.096258 0.000000 10 H 3.585936 2.656599 1.085974 1.886128 0.000000 11 C 4.103800 2.472177 1.387752 2.150480 2.150590 12 H 4.526618 3.487293 2.141993 3.097380 2.470568 13 H 4.720156 2.563517 2.111363 2.414412 3.076375 14 C 3.424988 2.579638 2.750646 3.210006 3.492628 15 H 3.864321 2.000422 2.505651 2.627357 3.476053 16 H 4.293615 3.633820 3.578788 4.135218 4.267320 11 12 13 14 15 11 C 0.000000 12 H 1.089338 0.000000 13 H 1.087425 1.890444 0.000000 14 C 1.944648 2.431974 1.968363 0.000000 15 H 1.856178 2.707884 1.425205 1.086373 0.000000 16 H 2.459290 2.574583 2.343996 1.093708 1.853248 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 0.891975 1.157139 0.225699 2 1 0 1.284873 1.951076 0.862910 3 6 0 1.517354 -0.118520 0.210390 4 6 0 0.934369 -1.181360 -0.437867 5 1 0 1.370793 -2.173355 -0.324084 6 1 0 2.411505 -0.301219 0.810118 7 1 0 0.096131 -1.078499 -1.132741 8 6 0 -1.059966 -1.169392 0.298897 9 1 0 -0.922846 -1.773309 -0.605682 10 1 0 -0.891764 -1.617428 1.273737 11 6 0 -1.627100 0.093116 0.197467 12 1 0 -2.020980 0.572516 1.092839 13 1 0 -1.975306 0.391945 -0.788407 14 6 0 -0.305468 1.372102 -0.434308 15 1 0 -0.679191 0.761728 -1.251610 16 1 0 -0.780206 2.348034 -0.298741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6124259 3.8863646 2.4224220 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 143.5685388349 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.001415 0.004649 0.021967 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(RAM1) = 0.190848221996 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0089 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 0.017720619 -0.012065076 -0.001455077 2 1 0.000147123 0.006642878 -0.000499228 3 6 -0.017531575 -0.011871068 0.000971040 4 6 0.000217760 0.034823217 -0.014540418 5 1 0.005703435 -0.002733415 0.000811351 6 1 -0.000648281 0.006916035 -0.000758520 7 1 0.003030478 0.003392699 -0.052640931 8 6 -0.022523834 -0.002713581 0.029292003 9 1 0.005830333 -0.030669626 0.036920754 10 1 0.005622787 0.002155349 0.003224402 11 6 0.028882328 0.000796970 0.030495955 12 1 -0.006092146 0.002606007 0.001472072 13 1 -0.011932206 -0.036617641 0.029157037 14 6 -0.003004592 0.038891453 -0.008846144 15 1 0.001023922 0.002664898 -0.053038920 16 1 -0.006446150 -0.002219100 -0.000565375 ------------------------------------------------------------------- Cartesian Forces: Max 0.053038920 RMS 0.019164849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073251870 RMS 0.018420036 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08769 0.00113 0.00985 0.01698 0.02189 Eigenvalues --- 0.02414 0.02585 0.02951 0.03539 0.03577 Eigenvalues --- 0.04094 0.04837 0.06093 0.07765 0.08880 Eigenvalues --- 0.09862 0.10394 0.10629 0.10806 0.10815 Eigenvalues --- 0.11140 0.13535 0.14158 0.15294 0.17951 Eigenvalues --- 0.18899 0.20248 0.24348 0.36202 0.38481 Eigenvalues --- 0.39195 0.40580 0.41070 0.41141 0.42075 Eigenvalues --- 0.42210 0.42904 0.48348 0.49636 0.70873 Eigenvalues --- 0.73592 0.96752 Eigenvectors required to have negative eigenvalues: D21 D10 D15 D7 A22 1 0.27981 0.27337 -0.26949 -0.26560 -0.26160 R2 D18 D23 A10 R11 1 -0.24677 -0.23038 0.21420 -0.21306 0.19735 RFO step: Lambda0=1.589200892D-02 Lambda=-6.93094428D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.03876016 RMS(Int)= 0.00170156 Iteration 2 RMS(Cart)= 0.00187646 RMS(Int)= 0.00030652 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00030650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06209 0.00568 0.00000 0.00831 0.00831 2.07040 R2 2.68490 -0.01251 0.00000 -0.04971 -0.04971 2.63519 R3 2.61554 -0.00267 0.00000 0.00363 0.00371 2.61925 R4 2.59776 -0.00029 0.00000 0.00430 0.00421 2.60198 R5 2.06366 0.00563 0.00000 0.00852 0.00852 2.07218 R6 2.05925 0.00565 0.00000 0.00734 0.00734 2.06659 R7 2.06670 0.02480 0.00000 -0.00094 -0.00101 2.06570 R8 2.53454 0.07325 0.00000 0.20627 0.20615 2.74068 R9 2.07163 0.02142 0.00000 -0.00459 -0.00458 2.06705 R10 2.05219 0.00601 0.00000 0.00755 0.00755 2.05974 R11 2.62247 -0.00771 0.00000 0.00188 0.00189 2.62436 R12 2.05855 0.00546 0.00000 0.00663 0.00663 2.06518 R13 2.05494 0.02803 0.00000 0.00962 0.00961 2.06455 R14 2.69325 0.06971 0.00000 0.19762 0.19775 2.89099 R15 2.05295 0.02672 0.00000 0.00754 0.00759 2.06054 R16 2.06681 0.00613 0.00000 0.00719 0.00719 2.07400 A1 2.09562 -0.01033 0.00000 -0.00583 -0.00617 2.08945 A2 2.06799 -0.00293 0.00000 -0.00401 -0.00439 2.06361 A3 2.11194 0.01314 0.00000 0.00649 0.00687 2.11881 A4 2.10900 0.01485 0.00000 0.01069 0.01091 2.11991 A5 2.09982 -0.01182 0.00000 -0.00905 -0.00932 2.09050 A6 2.06788 -0.00307 0.00000 -0.00471 -0.00499 2.06289 A7 2.07686 0.00209 0.00000 -0.00111 -0.00158 2.07529 A8 2.15550 0.00193 0.00000 0.01465 0.01454 2.17003 A9 2.04758 -0.00415 0.00000 -0.01726 -0.01770 2.02988 A10 1.85866 0.04464 0.00000 -0.02952 -0.02996 1.82870 A11 2.08755 -0.00413 0.00000 -0.01057 -0.01102 2.07652 A12 2.08516 0.00155 0.00000 0.00152 0.00091 2.08607 A13 2.09930 0.00327 0.00000 0.00070 0.00018 2.09948 A14 1.70510 0.04248 0.00000 -0.00939 -0.00933 1.69578 A15 2.08066 0.00231 0.00000 -0.00497 -0.00557 2.07509 A16 2.03435 0.00567 0.00000 0.00546 0.00478 2.03913 A17 2.10420 -0.00602 0.00000 -0.02082 -0.02121 2.08299 A18 1.64562 0.04388 0.00000 -0.00960 -0.00905 1.63657 A19 2.17622 -0.00037 0.00000 -0.00066 -0.00077 2.17545 A20 2.04318 0.00358 0.00000 0.00383 0.00299 2.04617 A21 2.03227 -0.00344 0.00000 -0.01741 -0.01805 2.01422 A22 1.78658 0.04068 0.00000 -0.04520 -0.04531 1.74128 D1 2.98310 -0.00077 0.00000 -0.02693 -0.02678 2.95632 D2 -0.03455 -0.00012 0.00000 0.00261 0.00264 -0.03191 D3 -0.02405 0.00056 0.00000 0.00270 0.00272 -0.02133 D4 -3.04170 0.00121 0.00000 0.03224 0.03214 -3.00956 D5 2.89317 -0.00198 0.00000 -0.05988 -0.05990 2.83327 D6 0.02898 -0.00050 0.00000 0.00414 0.00431 0.03329 D7 -0.38078 -0.00388 0.00000 -0.08920 -0.08913 -0.46991 D8 3.03821 -0.00240 0.00000 -0.02518 -0.02492 3.01329 D9 -3.00512 0.00167 0.00000 0.03740 0.03728 -2.96784 D10 0.22533 0.00366 0.00000 0.08910 0.08908 0.31441 D11 0.01475 0.00039 0.00000 0.00805 0.00798 0.02273 D12 -3.03799 0.00238 0.00000 0.05975 0.05978 -2.97820 D13 -2.06707 -0.00018 0.00000 -0.00745 -0.00741 -2.07447 D14 1.16200 0.00149 0.00000 0.04271 0.04246 1.20446 D15 1.11928 -0.00163 0.00000 -0.08746 -0.08725 1.03203 D16 -2.03099 -0.00381 0.00000 -0.01998 -0.01969 -2.05067 D17 1.27026 -0.00900 0.00000 0.03910 0.03926 1.30952 D18 2.84088 0.00471 0.00000 -0.05344 -0.05373 2.78715 D19 0.07345 0.00049 0.00000 0.00795 0.00795 0.08140 D20 -0.13997 0.00017 0.00000 0.00709 0.00705 -0.13292 D21 -2.90739 -0.00404 0.00000 0.06848 0.06872 -2.83867 D22 -1.40719 0.00651 0.00000 -0.04564 -0.04597 -1.45316 D23 2.11392 0.00030 0.00000 0.01292 0.01241 2.12633 D24 -0.83493 -0.00520 0.00000 0.04403 0.04368 -0.79125 D25 2.19535 -0.00456 0.00000 0.00740 0.00763 2.20298 D26 -1.22208 -0.00503 0.00000 -0.05323 -0.05258 -1.27466 Item Value Threshold Converged? Maximum Force 0.073252 0.000450 NO RMS Force 0.018420 0.000300 NO Maximum Displacement 0.120246 0.001800 NO RMS Displacement 0.039544 0.001200 NO Predicted change in Energy=-2.350047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422478 2.950889 2.098788 2 1 0 -2.957014 3.905883 2.149975 3 6 0 -1.028649 2.940224 2.057391 4 6 0 -0.314073 1.773144 2.209634 5 1 0 0.770804 1.830116 2.335084 6 1 0 -0.476911 3.887787 2.045952 7 1 0 -0.735916 0.771847 2.089789 8 6 0 -1.141425 0.864066 3.966602 9 1 0 -0.563741 0.140571 3.384099 10 1 0 -0.637603 1.439306 4.743323 11 6 0 -2.528163 0.850645 3.893064 12 1 0 -3.104050 1.318931 4.695171 13 1 0 -2.983057 0.051006 3.303801 14 6 0 -3.148789 1.782874 2.270085 15 1 0 -2.805174 0.790573 1.976461 16 1 0 -4.231963 1.881850 2.416612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095611 0.000000 3 C 1.394484 2.158624 0.000000 4 C 2.417590 3.396656 1.376907 0.000000 5 H 3.392494 4.270796 2.132483 1.093591 0.000000 6 H 2.160046 2.482350 1.096550 2.127210 2.423716 7 H 2.755503 3.841755 2.188288 1.093119 1.857500 8 C 3.079716 3.981099 2.822807 2.144264 2.692902 9 H 3.606219 4.629081 3.132787 2.026573 2.394995 10 H 3.530471 4.264871 3.101598 2.575986 2.817083 11 C 2.764348 3.543551 3.159838 2.930381 3.777545 12 H 3.141501 3.632074 3.727434 3.764063 4.565721 13 H 3.189925 4.023937 3.704163 3.359529 4.265573 14 C 1.386048 2.135035 2.424807 2.835377 3.920416 15 H 2.197359 3.123831 2.789909 2.688010 3.741240 16 H 2.125581 2.406928 3.392700 3.924859 5.003699 6 7 8 9 10 6 H 0.000000 7 H 3.126993 0.000000 8 C 3.643263 1.922334 0.000000 9 H 3.979925 1.450308 1.093834 0.000000 10 H 3.646464 2.737957 1.089970 1.881397 0.000000 11 C 4.104106 2.543651 1.388751 2.149932 2.154920 12 H 4.529817 3.563057 2.142338 3.092024 2.469852 13 H 4.752245 2.653879 2.119428 2.422304 3.082329 14 C 3.408787 2.622334 2.784221 3.258935 3.541328 15 H 3.875355 2.072444 2.595019 2.725431 3.574178 16 H 4.273358 3.682563 3.604134 4.174200 4.304516 11 12 13 14 15 11 C 0.000000 12 H 1.092846 0.000000 13 H 1.092512 1.886315 0.000000 14 C 1.971874 2.469471 2.023710 0.000000 15 H 1.937450 2.785655 1.529847 1.090389 0.000000 16 H 2.479159 2.604016 2.387229 1.097512 1.849418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044641 1.037247 0.224037 2 1 0 1.527826 1.769189 0.880663 3 6 0 1.497003 -0.281728 0.208020 4 6 0 0.790877 -1.275927 -0.431377 5 1 0 1.090666 -2.316970 -0.282050 6 1 0 2.352408 -0.571653 0.829830 7 1 0 0.019908 -1.097260 -1.185429 8 6 0 -1.217759 -1.051415 0.284756 9 1 0 -1.188981 -1.665157 -0.620211 10 1 0 -1.137436 -1.539050 1.256248 11 6 0 -1.613013 0.277095 0.198361 12 1 0 -1.961162 0.784253 1.101630 13 1 0 -1.955874 0.627112 -0.778121 14 6 0 -0.122765 1.408207 -0.424563 15 1 0 -0.539962 0.895298 -1.291638 16 1 0 -0.481296 2.433366 -0.266332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051534 3.8172908 2.3921180 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 143.0493378231 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998169 -0.003077 0.002490 0.060351 Ang= -6.93 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(RAM1) = 0.167465825526 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.0078 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 -0.006050673 -0.009573060 0.001885788 2 1 -0.000164714 0.004581600 -0.000914245 3 6 0.006414378 -0.008725636 0.002065432 4 6 0.002403848 0.024601300 -0.007543373 5 1 0.003378471 -0.002069079 0.000369417 6 1 -0.000199246 0.004723885 -0.001060229 7 1 0.001550509 0.004060810 -0.043409189 8 6 -0.018739830 0.001326974 0.020040965 9 1 0.004984961 -0.025502314 0.029642813 10 1 0.004103557 0.002026485 0.000391445 11 6 0.023277795 -0.000849190 0.022513765 12 1 -0.004909261 0.003277391 -0.001296311 13 1 -0.008608968 -0.027298002 0.024884102 14 6 -0.005001427 0.026996813 -0.005691485 15 1 0.001153023 0.004199169 -0.041880527 16 1 -0.003592422 -0.001777146 0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.043409189 RMS 0.014659324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054133137 RMS 0.012429555 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06754 0.00051 0.00985 0.01671 0.02155 Eigenvalues --- 0.02406 0.02586 0.02940 0.03331 0.03539 Eigenvalues --- 0.03600 0.04853 0.04925 0.07703 0.08796 Eigenvalues --- 0.09684 0.10318 0.10553 0.10739 0.10818 Eigenvalues --- 0.11102 0.13436 0.14107 0.15252 0.17883 Eigenvalues --- 0.18957 0.20181 0.24253 0.36158 0.38601 Eigenvalues --- 0.38944 0.40580 0.41068 0.41140 0.42064 Eigenvalues --- 0.42194 0.42691 0.48368 0.50117 0.70813 Eigenvalues --- 0.73581 0.96173 Eigenvectors required to have negative eigenvalues: D21 D10 A22 D15 D7 1 -0.28210 -0.27166 0.26803 0.26108 0.24910 D23 D18 A10 R11 R2 1 -0.23274 0.23031 0.22392 -0.20724 0.20644 RFO step: Lambda0=1.505904728D-02 Lambda=-5.26634128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.03876107 RMS(Int)= 0.00212977 Iteration 2 RMS(Cart)= 0.00212008 RMS(Int)= 0.00037950 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00037946 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07040 0.00403 0.00000 0.00369 0.00369 2.07410 R2 2.63519 0.01046 0.00000 0.01522 0.01513 2.65033 R3 2.61925 -0.00265 0.00000 0.00660 0.00653 2.62578 R4 2.60198 -0.00075 0.00000 0.00817 0.00815 2.61013 R5 2.07218 0.00399 0.00000 0.00378 0.00378 2.07595 R6 2.06659 0.00329 0.00000 0.00552 0.00552 2.07210 R7 2.06570 0.01744 0.00000 -0.00256 -0.00248 2.06322 R8 2.74068 0.05413 0.00000 0.20817 0.20811 2.94879 R9 2.06705 0.01648 0.00000 -0.00049 -0.00051 2.06654 R10 2.05974 0.00325 0.00000 0.00533 0.00533 2.06507 R11 2.62436 -0.00653 0.00000 0.01070 0.01078 2.63514 R12 2.06518 0.00304 0.00000 0.00509 0.00509 2.07027 R13 2.06455 0.01909 0.00000 0.01023 0.01033 2.07488 R14 2.89099 0.05142 0.00000 0.18483 0.18487 3.07587 R15 2.06054 0.01799 0.00000 0.00621 0.00618 2.06671 R16 2.07400 0.00339 0.00000 0.00508 0.00508 2.07908 A1 2.08945 -0.00640 0.00000 -0.00012 -0.00040 2.08905 A2 2.06361 -0.00171 0.00000 0.00303 0.00270 2.06631 A3 2.11881 0.00806 0.00000 -0.00678 -0.00650 2.11231 A4 2.11991 0.00878 0.00000 -0.00421 -0.00388 2.11602 A5 2.09050 -0.00723 0.00000 -0.00244 -0.00278 2.08772 A6 2.06289 -0.00152 0.00000 0.00282 0.00247 2.06536 A7 2.07529 0.00282 0.00000 -0.00571 -0.00660 2.06869 A8 2.17003 -0.00069 0.00000 0.01366 0.01358 2.18361 A9 2.02988 -0.00221 0.00000 -0.01566 -0.01649 2.01340 A10 1.82870 0.02405 0.00000 -0.06173 -0.06219 1.76650 A11 2.07652 -0.00337 0.00000 -0.00108 -0.00178 2.07474 A12 2.08607 0.00156 0.00000 -0.00563 -0.00667 2.07940 A13 2.09948 0.00256 0.00000 -0.00753 -0.00833 2.09116 A14 1.69578 0.02410 0.00000 -0.02582 -0.02563 1.67015 A15 2.07509 0.00243 0.00000 -0.01005 -0.01048 2.06461 A16 2.03913 0.00460 0.00000 0.00559 0.00505 2.04419 A17 2.08299 -0.00468 0.00000 -0.01471 -0.01497 2.06802 A18 1.63657 0.02546 0.00000 -0.02257 -0.02176 1.61480 A19 2.17545 -0.00150 0.00000 0.00192 0.00188 2.17732 A20 2.04617 0.00371 0.00000 -0.00171 -0.00232 2.04386 A21 2.01422 -0.00203 0.00000 -0.01469 -0.01511 1.99911 A22 1.74128 0.02238 0.00000 -0.07077 -0.07101 1.67027 D1 2.95632 0.00016 0.00000 -0.02029 -0.02009 2.93623 D2 -0.03191 0.00012 0.00000 0.00898 0.00901 -0.02289 D3 -0.02133 0.00072 0.00000 0.00726 0.00732 -0.01402 D4 -3.00956 0.00067 0.00000 0.03653 0.03642 -2.97314 D5 2.83327 -0.00083 0.00000 -0.05102 -0.05096 2.78230 D6 0.03329 -0.00114 0.00000 0.00241 0.00255 0.03583 D7 -0.46991 -0.00182 0.00000 -0.07845 -0.07829 -0.54821 D8 3.01329 -0.00213 0.00000 -0.02502 -0.02478 2.98851 D9 -2.96784 0.00154 0.00000 0.03156 0.03142 -2.93642 D10 0.31441 0.00240 0.00000 0.10046 0.10041 0.41482 D11 0.02273 0.00108 0.00000 0.00230 0.00224 0.02497 D12 -2.97820 0.00194 0.00000 0.07120 0.07123 -2.90697 D13 -2.07447 0.00227 0.00000 -0.01934 -0.01949 -2.09397 D14 1.20446 0.00274 0.00000 0.04727 0.04692 1.25138 D15 1.03203 -0.00186 0.00000 -0.10072 -0.10001 0.93202 D16 -2.05067 0.00046 0.00000 -0.01952 -0.01915 -2.06982 D17 1.30952 -0.00373 0.00000 0.05410 0.05484 1.36436 D18 2.78715 0.00430 0.00000 -0.04740 -0.04755 2.73960 D19 0.08140 -0.00014 0.00000 0.00206 0.00224 0.08364 D20 -0.13292 0.00081 0.00000 0.02639 0.02631 -0.10661 D21 -2.83867 -0.00363 0.00000 0.07585 0.07610 -2.76257 D22 -1.45316 0.00322 0.00000 -0.02914 -0.02978 -1.48294 D23 2.12633 -0.00310 0.00000 0.01931 0.01893 2.14526 D24 -0.79125 -0.00347 0.00000 0.01648 0.01605 -0.77521 D25 2.20298 -0.00538 0.00000 0.01318 0.01353 2.21651 D26 -1.27466 -0.00408 0.00000 -0.03718 -0.03663 -1.31129 Item Value Threshold Converged? Maximum Force 0.054133 0.000450 NO RMS Force 0.012430 0.000300 NO Maximum Displacement 0.148019 0.001800 NO RMS Displacement 0.039211 0.001200 NO Predicted change in Energy=-1.573923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434812 2.949829 2.086650 2 1 0 -2.971943 3.904729 2.152261 3 6 0 -1.032617 2.941926 2.058882 4 6 0 -0.319591 1.769806 2.218573 5 1 0 0.762304 1.833565 2.385233 6 1 0 -0.483782 3.893287 2.081233 7 1 0 -0.702608 0.768584 2.011461 8 6 0 -1.125185 0.868091 3.955910 9 1 0 -0.570587 0.097090 3.413822 10 1 0 -0.615560 1.430171 4.742382 11 6 0 -2.518033 0.876087 3.889400 12 1 0 -3.073554 1.368423 4.695132 13 1 0 -2.998308 0.047457 3.352495 14 6 0 -3.154368 1.773800 2.259618 15 1 0 -2.830859 0.788300 1.912895 16 1 0 -4.238701 1.868566 2.419884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097565 0.000000 3 C 1.402492 2.167186 0.000000 4 C 2.425700 3.405477 1.381222 0.000000 5 H 3.399521 4.276517 2.134645 1.096511 0.000000 6 H 2.167178 2.489202 1.098548 2.134243 2.426437 7 H 2.786398 3.873644 2.198766 1.091807 1.849286 8 C 3.089156 3.985578 2.812130 2.116698 2.638518 9 H 3.657163 4.675058 3.184718 2.071134 2.418665 10 H 3.559769 4.287740 3.108137 2.563701 2.759962 11 C 2.749043 3.520846 3.134477 2.902334 3.733616 12 H 3.116571 3.592961 3.686618 3.725422 4.501755 13 H 3.216155 4.039778 3.730325 3.380502 4.274106 14 C 1.389505 2.141416 2.430358 2.835078 3.919141 15 H 2.204371 3.128791 2.809465 2.713533 3.771804 16 H 2.129363 2.412935 3.400205 3.925520 5.001247 6 7 8 9 10 6 H 0.000000 7 H 3.133133 0.000000 8 C 3.616299 1.992324 0.000000 9 H 4.024231 1.560432 1.093564 0.000000 10 H 3.628502 2.811264 1.092790 1.882604 0.000000 11 C 4.063390 2.614188 1.394458 2.150711 2.157311 12 H 4.462548 3.630879 2.143111 3.085918 2.459224 13 H 4.767532 2.754748 2.132168 2.429003 3.085640 14 C 3.414100 2.661422 2.795586 3.289296 3.567597 15 H 3.895902 2.130624 2.662631 2.799890 3.650418 16 H 4.279438 3.725684 3.613074 4.192982 4.325892 11 12 13 14 15 11 C 0.000000 12 H 1.095538 0.000000 13 H 1.097979 1.885017 0.000000 14 C 1.966469 2.470343 2.049145 0.000000 15 H 2.003032 2.852418 1.627678 1.093657 0.000000 16 H 2.470868 2.604701 2.392650 1.100201 1.845544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098168 0.992266 0.221223 2 1 0 1.608963 1.694016 0.893001 3 6 0 1.476087 -0.358299 0.209595 4 6 0 0.710131 -1.310953 -0.433472 5 1 0 0.932625 -2.369686 -0.254818 6 1 0 2.295296 -0.698435 0.857677 7 1 0 0.015687 -1.110686 -1.251814 8 6 0 -1.260693 -1.001690 0.274071 9 1 0 -1.330079 -1.604731 -0.635549 10 1 0 -1.220751 -1.508490 1.241412 11 6 0 -1.576065 0.355345 0.214833 12 1 0 -1.876986 0.859382 1.139818 13 1 0 -1.960659 0.738691 -0.739469 14 6 0 -0.052977 1.419489 -0.429215 15 1 0 -0.462705 0.963865 -1.335093 16 1 0 -0.369294 2.459131 -0.257371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5554141 3.8463196 2.3991392 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 142.8275698502 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.002166 -0.000911 0.025569 Ang= -2.94 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(RAM1) = 0.151897594198 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0071 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 0.012550512 -0.006280542 0.002099666 2 1 0.000730163 0.002899707 -0.001620017 3 6 -0.011876010 -0.005225865 0.003171215 4 6 0.002337636 0.015944384 0.002253938 5 1 0.002200619 -0.001449724 -0.000249163 6 1 -0.000972538 0.002924839 -0.001537793 7 1 0.000076463 0.003489663 -0.037145977 8 6 -0.011441070 0.005872232 0.009224059 9 1 0.003907370 -0.021855056 0.025176471 10 1 0.003378087 0.001388728 -0.001092419 11 6 0.012708090 0.001775338 0.010121144 12 1 -0.004065176 0.002666267 -0.002205432 13 1 -0.005299331 -0.020801945 0.023239804 14 6 -0.003469665 0.015114449 0.003684998 15 1 0.001424325 0.004836363 -0.034811883 16 1 -0.002189477 -0.001298838 -0.000308612 ------------------------------------------------------------------- Cartesian Forces: Max 0.037145977 RMS 0.011413766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036685126 RMS 0.007407742 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10809 0.00212 0.00984 0.01731 0.02190 Eigenvalues --- 0.02447 0.02589 0.02932 0.03477 0.03539 Eigenvalues --- 0.03864 0.04848 0.05613 0.07611 0.09021 Eigenvalues --- 0.09622 0.10259 0.10504 0.10670 0.10750 Eigenvalues --- 0.11054 0.13431 0.14098 0.15220 0.17818 Eigenvalues --- 0.19066 0.20072 0.26187 0.36108 0.38599 Eigenvalues --- 0.38814 0.40574 0.41064 0.41144 0.42071 Eigenvalues --- 0.42186 0.42575 0.48317 0.49899 0.70745 Eigenvalues --- 0.73577 0.96291 Eigenvectors required to have negative eigenvalues: A22 A10 D21 D10 R2 1 -0.30520 -0.26383 0.26287 0.26259 -0.24707 D15 D7 D18 R11 A14 1 -0.24527 -0.24323 -0.21214 0.20793 -0.20075 RFO step: Lambda0=3.981258709D-06 Lambda=-3.09029638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.03446823 RMS(Int)= 0.00074713 Iteration 2 RMS(Cart)= 0.00084925 RMS(Int)= 0.00013051 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00013051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 0.00207 0.00000 0.00486 0.00486 2.07896 R2 2.65033 -0.00982 0.00000 -0.00523 -0.00533 2.64500 R3 2.62578 -0.00094 0.00000 -0.00891 -0.00895 2.61684 R4 2.61013 -0.00076 0.00000 -0.00991 -0.00998 2.60015 R5 2.07595 0.00202 0.00000 0.00448 0.00448 2.08043 R6 2.07210 0.00205 0.00000 0.00026 0.00026 2.07236 R7 2.06322 0.01218 0.00000 0.00917 0.00921 2.07243 R8 2.94879 0.03669 0.00000 0.19766 0.19758 3.14637 R9 2.06654 0.01145 0.00000 0.00448 0.00451 2.07105 R10 2.06507 0.00150 0.00000 0.00299 0.00299 2.06806 R11 2.63514 -0.00259 0.00000 -0.01903 -0.01893 2.61622 R12 2.07027 0.00164 0.00000 0.00408 0.00408 2.07435 R13 2.07488 0.01040 0.00000 0.00140 0.00147 2.07635 R14 3.07587 0.03430 0.00000 0.20060 0.20067 3.27653 R15 2.06671 0.01149 0.00000 0.00940 0.00941 2.07612 R16 2.07908 0.00200 0.00000 0.00046 0.00046 2.07954 A1 2.08905 -0.00514 0.00000 -0.01774 -0.01774 2.07132 A2 2.06631 -0.00048 0.00000 0.00203 0.00204 2.06835 A3 2.11231 0.00570 0.00000 0.01796 0.01786 2.13017 A4 2.11602 0.00523 0.00000 0.01437 0.01420 2.13023 A5 2.08772 -0.00522 0.00000 -0.01824 -0.01827 2.06945 A6 2.06536 0.00010 0.00000 0.00691 0.00693 2.07229 A7 2.06869 0.00277 0.00000 0.02286 0.02285 2.09154 A8 2.18361 -0.00169 0.00000 -0.02272 -0.02268 2.16093 A9 2.01340 -0.00119 0.00000 -0.00027 -0.00030 2.01310 A10 1.76650 0.00291 0.00000 -0.04280 -0.04284 1.72366 A11 2.07474 -0.00264 0.00000 -0.02403 -0.02417 2.05058 A12 2.07940 0.00066 0.00000 0.02614 0.02594 2.10534 A13 2.09116 0.00254 0.00000 0.00527 0.00517 2.09632 A14 1.67015 0.00419 0.00000 -0.02492 -0.02495 1.64520 A15 2.06461 0.00280 0.00000 0.01039 0.01027 2.07488 A16 2.04419 0.00195 0.00000 0.02451 0.02434 2.06853 A17 2.06802 -0.00311 0.00000 -0.02358 -0.02374 2.04429 A18 1.61480 0.00451 0.00000 -0.02488 -0.02454 1.59027 A19 2.17732 -0.00183 0.00000 -0.02080 -0.02076 2.15656 A20 2.04386 0.00295 0.00000 0.01933 0.01922 2.06307 A21 1.99911 -0.00122 0.00000 -0.00419 -0.00423 1.99488 A22 1.67027 0.00284 0.00000 -0.03241 -0.03244 1.63783 D1 2.93623 0.00097 0.00000 0.01730 0.01724 2.95347 D2 -0.02289 0.00029 0.00000 -0.00285 -0.00276 -0.02566 D3 -0.01402 0.00054 0.00000 0.00339 0.00344 -0.01058 D4 -2.97314 -0.00013 0.00000 -0.01676 -0.01657 -2.98970 D5 2.78230 -0.00126 0.00000 -0.02264 -0.02266 2.75964 D6 0.03583 -0.00081 0.00000 -0.00543 -0.00538 0.03045 D7 -0.54821 -0.00136 0.00000 -0.01106 -0.01100 -0.55921 D8 2.98851 -0.00090 0.00000 0.00616 0.00628 2.99479 D9 -2.93642 0.00114 0.00000 -0.00898 -0.00902 -2.94544 D10 0.41482 0.00184 0.00000 -0.00856 -0.00854 0.40628 D11 0.02497 0.00126 0.00000 0.00835 0.00846 0.03344 D12 -2.90697 0.00196 0.00000 0.00877 0.00894 -2.89803 D13 -2.09397 0.00328 0.00000 0.01590 0.01599 -2.07798 D14 1.25138 0.00353 0.00000 0.01371 0.01380 1.26518 D15 0.93202 -0.00360 0.00000 0.04072 0.04104 0.97306 D16 -2.06982 0.00314 0.00000 0.02645 0.02637 -2.04345 D17 1.36436 0.00058 0.00000 -0.00220 -0.00184 1.36252 D18 2.73960 0.00248 0.00000 0.01549 0.01560 2.75520 D19 0.08364 -0.00014 0.00000 -0.00190 -0.00191 0.08173 D20 -0.10661 0.00078 0.00000 -0.00850 -0.00851 -0.11511 D21 -2.76257 -0.00183 0.00000 -0.02589 -0.02601 -2.78858 D22 -1.48294 -0.00027 0.00000 -0.02010 -0.02059 -1.50353 D23 2.14526 -0.00458 0.00000 -0.04726 -0.04721 2.09805 D24 -0.77521 0.00140 0.00000 -0.00124 -0.00148 -0.77668 D25 2.21651 -0.00327 0.00000 -0.01524 -0.01526 2.20125 D26 -1.31129 -0.00288 0.00000 -0.02723 -0.02703 -1.33832 Item Value Threshold Converged? Maximum Force 0.036685 0.000450 NO RMS Force 0.007408 0.000300 NO Maximum Displacement 0.109271 0.001800 NO RMS Displacement 0.034492 0.001200 NO Predicted change in Energy=-1.312814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429116 2.943847 2.100593 2 1 0 -2.949900 3.910028 2.175321 3 6 0 -1.029810 2.935684 2.069598 4 6 0 -0.303373 1.774012 2.196183 5 1 0 0.781015 1.822872 2.352219 6 1 0 -0.496955 3.898683 2.096317 7 1 0 -0.699953 0.777999 1.965109 8 6 0 -1.132242 0.859692 3.977825 9 1 0 -0.542794 0.086749 3.471646 10 1 0 -0.625038 1.468329 4.732776 11 6 0 -2.514771 0.852867 3.905374 12 1 0 -3.088915 1.376552 4.680648 13 1 0 -3.009270 0.014007 3.396403 14 6 0 -3.167655 1.781799 2.248216 15 1 0 -2.846371 0.804763 1.861977 16 1 0 -4.253057 1.871828 2.405627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100139 0.000000 3 C 1.399673 2.155753 0.000000 4 C 2.428258 3.401045 1.375942 0.000000 5 H 3.409522 4.278696 2.144134 1.096646 0.000000 6 H 2.155221 2.454243 1.100916 2.135808 2.451058 7 H 2.774754 3.862131 2.185252 1.096682 1.853343 8 C 3.090241 3.982142 2.821625 2.167315 2.689027 9 H 3.687954 4.700221 3.212375 2.128610 2.453510 10 H 3.515714 4.231720 3.067490 2.575115 2.787426 11 C 2.763470 3.539583 3.148541 2.942809 3.770333 12 H 3.090054 3.565738 3.672654 3.753636 4.538408 13 H 3.255712 4.083324 3.770261 3.443838 4.327652 14 C 1.384770 2.140581 2.435926 2.864765 3.950253 15 H 2.192424 3.122751 2.807815 2.741893 3.799318 16 H 2.137529 2.430127 3.410868 3.956442 5.034593 6 7 8 9 10 6 H 0.000000 7 H 3.130031 0.000000 8 C 3.630308 2.060237 0.000000 9 H 4.052712 1.664986 1.095950 0.000000 10 H 3.588028 2.853445 1.094370 1.872425 0.000000 11 C 4.076918 2.657781 1.384443 2.159572 2.152784 12 H 4.445016 3.666001 2.142352 3.099679 2.466137 13 H 4.805482 2.822274 2.139268 2.468695 3.096047 14 C 3.411292 2.679052 2.825727 3.355573 3.568782 15 H 3.891917 2.149062 2.723614 2.900525 3.690005 16 H 4.279265 3.743670 3.638092 4.253111 4.329083 11 12 13 14 15 11 C 0.000000 12 H 1.097696 0.000000 13 H 1.098757 1.874075 0.000000 14 C 2.008816 2.467215 2.113884 0.000000 15 H 2.070687 2.886292 1.733866 1.098637 0.000000 16 H 2.511804 2.603122 2.445432 1.100445 1.847416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064077 1.012904 0.232476 2 1 0 1.560664 1.712740 0.920906 3 6 0 1.477549 -0.324248 0.220162 4 6 0 0.771516 -1.300812 -0.443958 5 1 0 1.017029 -2.357266 -0.281905 6 1 0 2.303281 -0.626143 0.882766 7 1 0 0.090958 -1.099976 -1.280150 8 6 0 -1.253603 -1.030563 0.279309 9 1 0 -1.317696 -1.675543 -0.604432 10 1 0 -1.152311 -1.517783 1.253991 11 6 0 -1.607259 0.305843 0.204280 12 1 0 -1.888622 0.832357 1.125451 13 1 0 -2.026403 0.685476 -0.737773 14 6 0 -0.073975 1.436323 -0.433212 15 1 0 -0.437261 0.981433 -1.364933 16 1 0 -0.419472 2.468023 -0.268264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5010043 3.7897899 2.3726688 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 142.3563839978 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.000425 0.003012 -0.012754 Ang= -1.50 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(RAM1) = 0.138053765526 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0064 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 -0.003183755 -0.007381345 0.002679668 2 1 0.000476611 0.001723863 -0.000467669 3 6 0.002823229 -0.006174648 0.002236310 4 6 -0.000654476 0.013893050 -0.004344707 5 1 0.000962490 -0.000594873 0.000030547 6 1 -0.000442015 0.001625041 -0.000492810 7 1 0.000918983 0.004363405 -0.026625401 8 6 -0.012178542 0.000853125 0.011192523 9 1 0.001530328 -0.014981677 0.018977406 10 1 0.002495075 0.001715291 -0.001621866 11 6 0.014503253 -0.004184832 0.016275573 12 1 -0.002649912 0.002852563 -0.003003403 13 1 -0.003121059 -0.014346500 0.016218802 14 6 -0.001659709 0.016017719 -0.008718582 15 1 0.000844110 0.005397266 -0.023128055 16 1 -0.000664610 -0.000777449 0.000791664 ------------------------------------------------------------------- Cartesian Forces: Max 0.026625401 RMS 0.008946771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032295377 RMS 0.007079169 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13001 0.00889 0.00988 0.01664 0.02201 Eigenvalues --- 0.02507 0.02566 0.02937 0.03326 0.03533 Eigenvalues --- 0.03902 0.04615 0.04880 0.07571 0.08940 Eigenvalues --- 0.09609 0.10287 0.10511 0.10647 0.10770 Eigenvalues --- 0.11090 0.13371 0.14083 0.15249 0.17787 Eigenvalues --- 0.19062 0.20089 0.26744 0.36130 0.38411 Eigenvalues --- 0.38807 0.40564 0.41064 0.41144 0.42073 Eigenvalues --- 0.42182 0.42607 0.48264 0.49453 0.70750 Eigenvalues --- 0.73594 0.95937 Eigenvectors required to have negative eigenvalues: D21 A22 D15 R2 D10 1 0.27695 -0.27073 -0.25880 -0.25689 0.24476 R11 D23 D18 D7 A10 1 0.22644 0.22222 -0.21907 -0.21619 -0.21549 RFO step: Lambda0=6.590465336D-03 Lambda=-2.55787979D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.04950492 RMS(Int)= 0.00287350 Iteration 2 RMS(Cart)= 0.00307163 RMS(Int)= 0.00046053 Iteration 3 RMS(Cart)= 0.00001591 RMS(Int)= 0.00046045 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07896 0.00126 0.00000 0.00175 0.00175 2.08071 R2 2.64500 0.00254 0.00000 -0.02036 -0.02022 2.62477 R3 2.61684 -0.00556 0.00000 0.00485 0.00475 2.62159 R4 2.60015 -0.00343 0.00000 0.01170 0.01194 2.61209 R5 2.08043 0.00120 0.00000 0.00168 0.00168 2.08211 R6 2.07236 0.00093 0.00000 0.00401 0.00401 2.07637 R7 2.07243 0.00787 0.00000 -0.00515 -0.00495 2.06748 R8 3.14637 0.03230 0.00000 0.21480 0.21477 3.36114 R9 2.07105 0.00721 0.00000 -0.00128 -0.00157 2.06948 R10 2.06806 0.00099 0.00000 0.00278 0.00278 2.07084 R11 2.61622 -0.00713 0.00000 0.01232 0.01219 2.62841 R12 2.07435 0.00063 0.00000 0.00071 0.00071 2.07506 R13 2.07635 0.00776 0.00000 0.00513 0.00529 2.08164 R14 3.27653 0.03165 0.00000 0.17880 0.17885 3.45538 R15 2.07612 0.00688 0.00000 -0.00097 -0.00125 2.07487 R16 2.07954 0.00071 0.00000 0.00244 0.00244 2.08198 A1 2.07132 -0.00294 0.00000 0.00379 0.00337 2.07469 A2 2.06835 -0.00037 0.00000 0.00014 -0.00029 2.06806 A3 2.13017 0.00332 0.00000 -0.00769 -0.00711 2.12306 A4 2.13023 0.00440 0.00000 -0.00184 -0.00095 2.12927 A5 2.06945 -0.00347 0.00000 0.00270 0.00201 2.07147 A6 2.07229 -0.00082 0.00000 -0.00519 -0.00580 2.06649 A7 2.09154 0.00074 0.00000 -0.01724 -0.01836 2.07319 A8 2.16093 -0.00004 0.00000 0.01993 0.02034 2.18127 A9 2.01310 -0.00075 0.00000 -0.01458 -0.01577 1.99733 A10 1.72366 0.01229 0.00000 -0.06258 -0.06282 1.66085 A11 2.05058 -0.00145 0.00000 0.00851 0.00816 2.05873 A12 2.10534 -0.00049 0.00000 -0.02696 -0.02869 2.07666 A13 2.09632 0.00271 0.00000 0.00148 0.00107 2.09740 A14 1.64520 0.01229 0.00000 -0.02973 -0.03087 1.61434 A15 2.07488 0.00280 0.00000 0.00354 0.00381 2.07869 A16 2.06853 0.00126 0.00000 -0.00932 -0.00983 2.05870 A17 2.04429 -0.00166 0.00000 0.00083 0.00091 2.04520 A18 1.59027 0.01349 0.00000 -0.02301 -0.02223 1.56804 A19 2.15656 0.00008 0.00000 0.01281 0.01302 2.16958 A20 2.06307 0.00155 0.00000 -0.00512 -0.00524 2.05784 A21 1.99488 -0.00078 0.00000 -0.00967 -0.00975 1.98513 A22 1.63783 0.01333 0.00000 -0.05440 -0.05435 1.58348 D1 2.95347 0.00085 0.00000 -0.01845 -0.01845 2.93502 D2 -0.02566 0.00017 0.00000 0.01311 0.01321 -0.01245 D3 -0.01058 0.00081 0.00000 0.00627 0.00632 -0.00425 D4 -2.98970 0.00013 0.00000 0.03783 0.03798 -2.95172 D5 2.75964 0.00110 0.00000 -0.01844 -0.01845 2.74118 D6 0.03045 -0.00118 0.00000 -0.01033 -0.01030 0.02015 D7 -0.55921 0.00088 0.00000 -0.04276 -0.04278 -0.60199 D8 2.99479 -0.00139 0.00000 -0.03465 -0.03462 2.96016 D9 -2.94544 0.00011 0.00000 0.02950 0.02967 -2.91576 D10 0.40628 0.00046 0.00000 0.10151 0.10163 0.50792 D11 0.03344 0.00055 0.00000 -0.00140 -0.00120 0.03224 D12 -2.89803 0.00090 0.00000 0.07061 0.07076 -2.82727 D13 -2.07798 0.00062 0.00000 -0.01580 -0.01581 -2.09378 D14 1.26518 0.00080 0.00000 0.05380 0.05392 1.31910 D15 0.97306 -0.00263 0.00000 -0.13554 -0.13429 0.83877 D16 -2.04345 0.00162 0.00000 0.01277 0.01296 -2.03050 D17 1.36252 -0.00201 0.00000 0.08336 0.08342 1.44594 D18 2.75520 0.00405 0.00000 -0.02344 -0.02309 2.73211 D19 0.08173 -0.00103 0.00000 -0.01229 -0.01177 0.06996 D20 -0.11511 0.00096 0.00000 0.04809 0.04804 -0.06708 D21 -2.78858 -0.00411 0.00000 0.05924 0.05936 -2.72922 D22 -1.50353 0.00294 0.00000 -0.02285 -0.02256 -1.52609 D23 2.09805 -0.00322 0.00000 -0.01268 -0.01230 2.08574 D24 -0.77668 -0.00144 0.00000 0.01085 0.01065 -0.76604 D25 2.20125 -0.00391 0.00000 -0.01201 -0.01185 2.18940 D26 -1.33832 -0.00123 0.00000 -0.01912 -0.01902 -1.35734 Item Value Threshold Converged? Maximum Force 0.032295 0.000450 NO RMS Force 0.007079 0.000300 NO Maximum Displacement 0.159743 0.001800 NO RMS Displacement 0.049570 0.001200 NO Predicted change in Energy=-9.146494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436879 2.938181 2.093532 2 1 0 -2.963284 3.900420 2.190162 3 6 0 -1.047956 2.931551 2.084137 4 6 0 -0.320218 1.762898 2.207793 5 1 0 0.757805 1.829756 2.409499 6 1 0 -0.513946 3.892161 2.161834 7 1 0 -0.659093 0.775445 1.880577 8 6 0 -1.111590 0.867010 3.958860 9 1 0 -0.573229 0.033805 3.494934 10 1 0 -0.581208 1.469583 4.704828 11 6 0 -2.501381 0.884174 3.906201 12 1 0 -3.057324 1.457286 4.660012 13 1 0 -3.011765 0.018589 3.454874 14 6 0 -3.169404 1.767202 2.223041 15 1 0 -2.865100 0.797671 1.807161 16 1 0 -4.253632 1.853978 2.398388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101064 0.000000 3 C 1.388971 2.149053 0.000000 4 C 2.423757 3.399280 1.382260 0.000000 5 H 3.396240 4.264066 2.140230 1.098767 0.000000 6 H 2.147652 2.449515 1.101804 2.138551 2.435611 7 H 2.807721 3.894946 2.200329 1.094062 1.843619 8 C 3.086355 3.969715 2.789439 2.120170 2.611903 9 H 3.724582 4.729217 3.257706 2.170371 2.485007 10 H 3.524082 4.231642 3.036976 2.527713 2.681644 11 C 2.740233 3.500841 3.102276 2.900727 3.708980 12 H 3.027346 3.475328 3.584153 3.687618 4.445082 13 H 3.272272 4.082947 3.771050 3.441257 4.310776 14 C 1.387284 2.143405 2.423952 2.849230 3.932130 15 H 2.201628 3.127840 2.816412 2.751108 3.814899 16 H 2.137528 2.428226 3.396510 3.939082 5.011508 6 7 8 9 10 6 H 0.000000 7 H 3.132745 0.000000 8 C 3.569036 2.128943 0.000000 9 H 4.082594 1.778637 1.095121 0.000000 10 H 3.512866 2.909345 1.095841 1.877596 0.000000 11 C 4.005084 2.740255 1.390894 2.147099 2.160457 12 H 4.317207 3.733856 2.150795 3.091024 2.476552 13 H 4.787025 2.930240 2.141141 2.438912 3.094410 14 C 3.401566 2.720758 2.838664 3.370831 3.598139 15 H 3.902510 2.207340 2.776583 2.946988 3.750214 16 H 4.265606 3.788413 3.644394 4.249801 4.353633 11 12 13 14 15 11 C 0.000000 12 H 1.098072 0.000000 13 H 1.101556 1.877308 0.000000 14 C 2.014702 2.459155 2.144741 0.000000 15 H 2.132075 2.934417 1.828507 1.097974 0.000000 16 H 2.506872 2.589105 2.455006 1.101739 1.842107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160688 0.901503 0.231584 2 1 0 1.709217 1.543158 0.938505 3 6 0 1.418433 -0.463332 0.225854 4 6 0 0.611712 -1.358241 -0.451627 5 1 0 0.728773 -2.432310 -0.251721 6 1 0 2.173925 -0.861814 0.921854 7 1 0 0.034877 -1.125590 -1.351686 8 6 0 -1.333810 -0.915616 0.265412 9 1 0 -1.546067 -1.507038 -0.631502 10 1 0 -1.277573 -1.440707 1.225613 11 6 0 -1.543572 0.458954 0.231577 12 1 0 -1.714763 0.996398 1.173707 13 1 0 -1.981562 0.892154 -0.681619 14 6 0 0.078758 1.440698 -0.449044 15 1 0 -0.308391 1.054336 -1.401087 16 1 0 -0.171693 2.497620 -0.264601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4769514 3.8508685 2.4054041 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 142.4628993480 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998692 -0.002787 -0.001424 0.051043 Ang= -5.86 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(RAM1) = 0.128857026747 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0060 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 -0.001512415 -0.002805329 0.002070526 2 1 0.000201710 0.001256576 -0.001430716 3 6 0.002573408 -0.002264755 0.002202662 4 6 0.001875746 0.006043122 0.006265959 5 1 0.000995124 -0.000494755 -0.000676456 6 1 -0.000200365 0.001222969 -0.001364435 7 1 -0.001238541 0.003167700 -0.021945057 8 6 -0.005709353 0.005638118 0.000642966 9 1 0.002715985 -0.012787291 0.015408071 10 1 0.001700198 0.000633633 -0.001799857 11 6 0.004669588 0.000448476 0.003735554 12 1 -0.001890111 0.001403868 -0.002268657 13 1 -0.002171913 -0.010257528 0.014940770 14 6 -0.003511445 0.004796106 0.003569351 15 1 0.001939976 0.004578472 -0.019257245 16 1 -0.000437593 -0.000579381 -0.000093437 ------------------------------------------------------------------- Cartesian Forces: Max 0.021945057 RMS 0.006317760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017106232 RMS 0.003726177 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14834 0.00964 0.01467 0.01743 0.02166 Eigenvalues --- 0.02408 0.02640 0.02912 0.03013 0.03534 Eigenvalues --- 0.03638 0.04827 0.04917 0.07445 0.08854 Eigenvalues --- 0.09472 0.10214 0.10467 0.10615 0.10722 Eigenvalues --- 0.11040 0.13340 0.14066 0.15201 0.17587 Eigenvalues --- 0.19079 0.19960 0.26898 0.36084 0.38531 Eigenvalues --- 0.38770 0.40547 0.41060 0.41140 0.42073 Eigenvalues --- 0.42178 0.42555 0.48206 0.49789 0.70678 Eigenvalues --- 0.73595 0.95798 Eigenvectors required to have negative eigenvalues: A22 D21 D15 D10 A10 1 0.29723 -0.27721 0.26525 -0.26003 0.24573 R2 R11 D7 D18 D23 1 0.24570 -0.22754 0.21486 0.21323 -0.20024 RFO step: Lambda0=1.696201548D-05 Lambda=-1.71516647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.03525406 RMS(Int)= 0.00091295 Iteration 2 RMS(Cart)= 0.00091880 RMS(Int)= 0.00015728 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00015728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08071 0.00088 0.00000 0.00160 0.00160 2.08231 R2 2.62477 0.00317 0.00000 0.02001 0.01982 2.64459 R3 2.62159 -0.00011 0.00000 -0.00609 -0.00622 2.61536 R4 2.61209 -0.00081 0.00000 -0.00361 -0.00369 2.60841 R5 2.08211 0.00087 0.00000 0.00121 0.00121 2.08332 R6 2.07637 0.00082 0.00000 0.00055 0.00055 2.07692 R7 2.06748 0.00634 0.00000 0.00620 0.00627 2.07375 R8 3.36114 0.01711 0.00000 0.20249 0.20253 3.56367 R9 2.06948 0.00592 0.00000 0.00448 0.00456 2.07404 R10 2.07084 -0.00005 0.00000 0.00185 0.00185 2.07269 R11 2.62841 -0.00052 0.00000 -0.00673 -0.00654 2.62186 R12 2.07506 0.00013 0.00000 0.00109 0.00109 2.07614 R13 2.08164 0.00327 0.00000 -0.00061 -0.00051 2.08113 R14 3.45538 0.01686 0.00000 0.19359 0.19352 3.64890 R15 2.07487 0.00478 0.00000 0.00430 0.00434 2.07921 R16 2.08198 0.00037 0.00000 -0.00085 -0.00085 2.08114 A1 2.07469 -0.00157 0.00000 -0.00764 -0.00752 2.06717 A2 2.06806 0.00022 0.00000 0.00600 0.00614 2.07420 A3 2.12306 0.00147 0.00000 0.00311 0.00281 2.12587 A4 2.12927 0.00093 0.00000 0.00075 0.00051 2.12979 A5 2.07147 -0.00137 0.00000 -0.00720 -0.00709 2.06438 A6 2.06649 0.00061 0.00000 0.00771 0.00781 2.07430 A7 2.07319 0.00168 0.00000 0.00827 0.00800 2.08119 A8 2.18127 -0.00190 0.00000 -0.01852 -0.01863 2.16264 A9 1.99733 -0.00005 0.00000 0.00166 0.00140 1.99873 A10 1.66085 -0.00593 0.00000 -0.06298 -0.06302 1.59783 A11 2.05873 -0.00130 0.00000 -0.01428 -0.01423 2.04451 A12 2.07666 0.00003 0.00000 0.00983 0.00972 2.08638 A13 2.09740 0.00130 0.00000 0.00051 0.00045 2.09785 A14 1.61434 -0.00437 0.00000 -0.04667 -0.04638 1.56796 A15 2.07869 0.00165 0.00000 0.00664 0.00654 2.08523 A16 2.05870 0.00015 0.00000 0.01561 0.01540 2.07410 A17 2.04520 -0.00102 0.00000 -0.01180 -0.01189 2.03331 A18 1.56804 -0.00444 0.00000 -0.03648 -0.03626 1.53178 A19 2.16958 -0.00171 0.00000 -0.01359 -0.01362 2.15596 A20 2.05784 0.00182 0.00000 0.01138 0.01141 2.06924 A21 1.98513 -0.00005 0.00000 0.00096 0.00095 1.98608 A22 1.58348 -0.00447 0.00000 -0.04146 -0.04144 1.54204 D1 2.93502 0.00127 0.00000 0.01213 0.01202 2.94704 D2 -0.01245 0.00023 0.00000 0.00369 0.00365 -0.00880 D3 -0.00425 0.00060 0.00000 0.00300 0.00295 -0.00131 D4 -2.95172 -0.00044 0.00000 -0.00545 -0.00543 -2.95715 D5 2.74118 -0.00054 0.00000 -0.01474 -0.01483 2.72636 D6 0.02015 -0.00076 0.00000 -0.01181 -0.01185 0.00830 D7 -0.60199 -0.00007 0.00000 -0.00717 -0.00725 -0.60924 D8 2.96016 -0.00028 0.00000 -0.00424 -0.00427 2.95589 D9 -2.91576 -0.00019 0.00000 -0.00790 -0.00789 -2.92366 D10 0.50792 0.00095 0.00000 0.02937 0.02937 0.53728 D11 0.03224 0.00064 0.00000 -0.00106 -0.00107 0.03116 D12 -2.82727 0.00177 0.00000 0.03620 0.03619 -2.79108 D13 -2.09378 0.00129 0.00000 -0.01710 -0.01702 -2.11080 D14 1.31910 0.00212 0.00000 0.01760 0.01752 1.33662 D15 0.83877 -0.00040 0.00000 0.00242 0.00291 0.84167 D16 -2.03050 0.00379 0.00000 0.01727 0.01753 -2.01296 D17 1.44594 0.00347 0.00000 0.02986 0.03024 1.47618 D18 2.73211 0.00058 0.00000 0.00414 0.00405 2.73616 D19 0.06996 -0.00087 0.00000 -0.01589 -0.01593 0.05404 D20 -0.06708 0.00077 0.00000 0.01984 0.01994 -0.04714 D21 -2.72922 -0.00068 0.00000 -0.00019 -0.00004 -2.72926 D22 -1.52609 -0.00177 0.00000 -0.00786 -0.00823 -1.53432 D23 2.08574 -0.00392 0.00000 -0.03240 -0.03242 2.05332 D24 -0.76604 0.00040 0.00000 -0.01982 -0.02026 -0.78629 D25 2.18940 -0.00212 0.00000 -0.01090 -0.01100 2.17839 D26 -1.35734 -0.00149 0.00000 -0.01131 -0.01140 -1.36873 Item Value Threshold Converged? Maximum Force 0.017106 0.000450 NO RMS Force 0.003726 0.000300 NO Maximum Displacement 0.109636 0.001800 NO RMS Displacement 0.035189 0.001200 NO Predicted change in Energy=-7.227531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444237 2.932133 2.108161 2 1 0 -2.964351 3.897791 2.213942 3 6 0 -1.044795 2.925417 2.107803 4 6 0 -0.318353 1.755959 2.207319 5 1 0 0.760500 1.809659 2.410113 6 1 0 -0.517824 3.888863 2.205029 7 1 0 -0.661746 0.787307 1.822560 8 6 0 -1.107905 0.869221 3.954076 9 1 0 -0.561915 0.012415 3.538911 10 1 0 -0.571382 1.506229 4.667786 11 6 0 -2.494669 0.881707 3.912943 12 1 0 -3.051214 1.500409 4.630224 13 1 0 -3.022016 0.003487 3.508637 14 6 0 -3.179195 1.763590 2.207028 15 1 0 -2.864901 0.808370 1.760520 16 1 0 -4.264202 1.837154 2.380780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101909 0.000000 3 C 1.399458 2.154408 0.000000 4 C 2.431584 3.404232 1.380309 0.000000 5 H 3.409027 4.274728 2.143688 1.099060 0.000000 6 H 2.153087 2.446560 1.102443 2.142213 2.449339 7 H 2.803413 3.889766 2.190800 1.097381 1.847486 8 C 3.073889 3.955591 2.764172 2.112074 2.599842 9 H 3.756985 4.756405 3.281284 2.207353 2.500611 10 H 3.477423 4.179381 2.965084 2.486018 2.638762 11 C 2.732038 3.493418 3.088270 2.899969 3.703474 12 H 2.962948 3.404909 3.524056 3.661189 4.421956 13 H 3.297292 4.104286 3.795973 3.474820 4.333179 14 C 1.383991 2.144998 2.432149 2.860852 3.945195 15 H 2.192757 3.124100 2.813410 2.753626 3.816816 16 H 2.141395 2.442063 3.409312 3.950494 5.024863 6 7 8 9 10 6 H 0.000000 7 H 3.128362 0.000000 8 C 3.539153 2.179249 0.000000 9 H 4.099761 1.885811 1.097535 0.000000 10 H 3.427096 2.936039 1.096822 1.872413 0.000000 11 C 3.983450 2.781766 1.387430 2.152000 2.158437 12 H 4.243154 3.755136 2.152214 3.098660 2.480124 13 H 4.802762 3.004680 2.147494 2.460303 3.099592 14 C 3.405831 2.727360 2.853474 3.419163 3.594754 15 H 3.898179 2.204129 2.811125 3.016614 3.768213 16 H 4.275014 3.793610 3.657098 4.286941 4.356240 11 12 13 14 15 11 C 0.000000 12 H 1.098648 0.000000 13 H 1.101285 1.870718 0.000000 14 C 2.038735 2.440804 2.194733 0.000000 15 H 2.185263 2.957842 1.930915 1.100271 0.000000 16 H 2.528171 2.577738 2.485442 1.101291 1.844224 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165348 0.885266 0.238687 2 1 0 1.724132 1.508227 0.955543 3 6 0 1.394463 -0.495306 0.235372 4 6 0 0.585591 -1.369905 -0.461805 5 1 0 0.673493 -2.449056 -0.273020 6 1 0 2.132157 -0.904047 0.945386 7 1 0 0.062046 -1.111285 -1.390924 8 6 0 -1.340547 -0.894817 0.262859 9 1 0 -1.612895 -1.495637 -0.614309 10 1 0 -1.244463 -1.421742 1.220010 11 6 0 -1.536244 0.478532 0.238852 12 1 0 -1.638689 1.026606 1.185502 13 1 0 -2.010871 0.932065 -0.645380 14 6 0 0.113370 1.451704 -0.459826 15 1 0 -0.250104 1.070350 -1.425771 16 1 0 -0.126697 2.511676 -0.281870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4263148 3.8722559 2.4118896 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 142.3477620973 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001275 0.000009 0.008774 Ang= -1.02 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(RAM1) = 0.121739506043 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0057 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 0.007656810 -0.000941298 0.001364269 2 1 0.000543411 0.000471959 -0.000857499 3 6 -0.007044476 -0.000307300 0.001322151 4 6 0.000125414 0.002807121 0.003406554 5 1 0.000491705 -0.000256408 -0.000517596 6 1 -0.000463730 0.000391975 -0.000808669 7 1 -0.000586501 0.003322163 -0.015368146 8 6 -0.002700064 0.003255786 0.000297595 9 1 0.001159747 -0.008883449 0.011901262 10 1 0.001078080 0.000366992 -0.001084456 11 6 0.002146808 0.000150478 0.002995759 12 1 -0.001076687 0.000842126 -0.001423970 13 1 -0.000995325 -0.007140901 0.010872461 14 6 -0.001759487 0.002060007 0.000698907 15 1 0.001488555 0.004161135 -0.012915789 16 1 -0.000064259 -0.000300387 0.000117165 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368146 RMS 0.004580498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013307137 RMS 0.002716627 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14870 0.00971 0.01487 0.01838 0.02187 Eigenvalues --- 0.02313 0.02641 0.02829 0.02934 0.03522 Eigenvalues --- 0.03634 0.04781 0.04901 0.07362 0.08832 Eigenvalues --- 0.09502 0.10235 0.10455 0.10585 0.10723 Eigenvalues --- 0.11056 0.13292 0.14056 0.15202 0.17496 Eigenvalues --- 0.19061 0.19902 0.27065 0.36090 0.38521 Eigenvalues --- 0.38792 0.40521 0.41059 0.41134 0.42069 Eigenvalues --- 0.42179 0.42545 0.48123 0.49841 0.70663 Eigenvalues --- 0.73603 0.95704 Eigenvectors required to have negative eigenvalues: A22 D21 D15 D10 A10 1 -0.30153 0.27873 -0.26204 0.26200 -0.24992 R2 R11 D7 D18 A14 1 -0.24659 0.22753 -0.21515 -0.21514 -0.19601 RFO step: Lambda0=6.794173787D-06 Lambda=-1.10906379D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.03328424 RMS(Int)= 0.00133041 Iteration 2 RMS(Cart)= 0.00153775 RMS(Int)= 0.00012231 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00012231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08231 0.00007 0.00000 0.00136 0.00136 2.08367 R2 2.64459 -0.00723 0.00000 -0.01753 -0.01768 2.62691 R3 2.61536 0.00027 0.00000 -0.00390 -0.00399 2.61137 R4 2.60841 -0.00001 0.00000 -0.00044 -0.00050 2.60790 R5 2.08332 0.00005 0.00000 0.00090 0.00090 2.08421 R6 2.07692 0.00037 0.00000 -0.00015 -0.00015 2.07677 R7 2.07375 0.00341 0.00000 0.00193 0.00196 2.07571 R8 3.56367 0.01331 0.00000 0.20932 0.20936 3.77303 R9 2.07404 0.00296 0.00000 0.00089 0.00097 2.07501 R10 2.07269 0.00003 0.00000 0.00151 0.00151 2.07420 R11 2.62186 -0.00074 0.00000 -0.00701 -0.00686 2.61500 R12 2.07614 0.00009 0.00000 -0.00009 -0.00009 2.07605 R13 2.08113 0.00159 0.00000 -0.00206 -0.00200 2.07913 R14 3.64890 0.01287 0.00000 0.19445 0.19438 3.84328 R15 2.07921 0.00212 0.00000 -0.00153 -0.00148 2.07773 R16 2.08114 0.00006 0.00000 -0.00170 -0.00170 2.07944 A1 2.06717 -0.00106 0.00000 -0.00267 -0.00255 2.06462 A2 2.07420 0.00041 0.00000 0.00152 0.00168 2.07588 A3 2.12587 0.00074 0.00000 0.00240 0.00209 2.12796 A4 2.12979 0.00050 0.00000 0.00117 0.00088 2.13067 A5 2.06438 -0.00089 0.00000 -0.00131 -0.00118 2.06320 A6 2.07430 0.00051 0.00000 0.00123 0.00134 2.07564 A7 2.08119 0.00064 0.00000 0.00638 0.00629 2.08747 A8 2.16264 -0.00064 0.00000 -0.01585 -0.01589 2.14675 A9 1.99873 -0.00021 0.00000 0.00328 0.00317 2.00190 A10 1.59783 -0.00258 0.00000 -0.05275 -0.05281 1.54502 A11 2.04451 -0.00042 0.00000 -0.01251 -0.01248 2.03202 A12 2.08638 -0.00086 0.00000 0.00709 0.00706 2.09344 A13 2.09785 0.00134 0.00000 0.00390 0.00387 2.10172 A14 1.56796 -0.00241 0.00000 -0.04703 -0.04685 1.52111 A15 2.08523 0.00151 0.00000 0.00941 0.00931 2.09455 A16 2.07410 -0.00085 0.00000 0.00707 0.00691 2.08101 A17 2.03331 -0.00012 0.00000 -0.00604 -0.00616 2.02715 A18 1.53178 -0.00228 0.00000 -0.03442 -0.03431 1.49747 A19 2.15596 -0.00071 0.00000 -0.01378 -0.01386 2.14210 A20 2.06924 0.00080 0.00000 0.01034 0.01040 2.07964 A21 1.98608 0.00005 0.00000 0.00698 0.00697 1.99305 A22 1.54204 -0.00162 0.00000 -0.02636 -0.02620 1.51584 D1 2.94704 0.00098 0.00000 0.00750 0.00736 2.95440 D2 -0.00880 0.00015 0.00000 0.00060 0.00054 -0.00826 D3 -0.00131 0.00039 0.00000 -0.00015 -0.00025 -0.00155 D4 -2.95715 -0.00045 0.00000 -0.00705 -0.00707 -2.96421 D5 2.72636 -0.00002 0.00000 -0.00150 -0.00161 2.72475 D6 0.00830 -0.00044 0.00000 -0.01338 -0.01345 -0.00515 D7 -0.60924 0.00042 0.00000 0.00573 0.00559 -0.60364 D8 2.95589 0.00000 0.00000 -0.00615 -0.00624 2.94965 D9 -2.92366 -0.00052 0.00000 -0.01017 -0.01011 -2.93377 D10 0.53728 0.00031 0.00000 0.01273 0.01272 0.55001 D11 0.03116 0.00018 0.00000 -0.00349 -0.00351 0.02766 D12 -2.79108 0.00101 0.00000 0.01941 0.01933 -2.77175 D13 -2.11080 0.00009 0.00000 -0.01309 -0.01296 -2.12376 D14 1.33662 0.00074 0.00000 0.00812 0.00813 1.34475 D15 0.84167 -0.00134 0.00000 0.01240 0.01267 0.85435 D16 -2.01296 0.00186 0.00000 0.01578 0.01595 -1.99702 D17 1.47618 0.00141 0.00000 0.01976 0.02000 1.49618 D18 2.73616 0.00059 0.00000 0.00246 0.00245 2.73861 D19 0.05404 -0.00068 0.00000 -0.02087 -0.02089 0.03315 D20 -0.04714 0.00050 0.00000 0.00982 0.00990 -0.03723 D21 -2.72926 -0.00077 0.00000 -0.01351 -0.01343 -2.74269 D22 -1.53432 -0.00030 0.00000 -0.01164 -0.01183 -1.54614 D23 2.05332 -0.00197 0.00000 -0.03817 -0.03814 2.01518 D24 -0.78629 0.00080 0.00000 -0.01199 -0.01232 -0.79862 D25 2.17839 -0.00087 0.00000 -0.01670 -0.01683 2.16157 D26 -1.36873 -0.00029 0.00000 -0.00429 -0.00446 -1.37320 Item Value Threshold Converged? Maximum Force 0.013307 0.000450 NO RMS Force 0.002717 0.000300 NO Maximum Displacement 0.105771 0.001800 NO RMS Displacement 0.033431 0.001200 NO Predicted change in Energy=-4.924185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441547 2.931697 2.118371 2 1 0 -2.957861 3.898557 2.238357 3 6 0 -1.051494 2.921863 2.124121 4 6 0 -0.327157 1.749548 2.198497 5 1 0 0.752880 1.790408 2.397521 6 1 0 -0.523758 3.883298 2.240582 7 1 0 -0.679862 0.800378 1.772821 8 6 0 -1.104995 0.868031 3.961205 9 1 0 -0.549719 -0.005576 3.594883 10 1 0 -0.564437 1.541533 4.638672 11 6 0 -2.488347 0.871658 3.926195 12 1 0 -3.053402 1.526191 4.603854 13 1 0 -3.018859 -0.019258 3.558329 14 6 0 -3.180801 1.766088 2.185089 15 1 0 -2.853590 0.826899 1.716331 16 1 0 -4.265253 1.828396 2.361001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102631 0.000000 3 C 1.390100 2.145045 0.000000 4 C 2.423745 3.397121 1.380042 0.000000 5 H 3.403650 4.270741 2.147255 1.098982 0.000000 6 H 2.144387 2.434152 1.102917 2.143201 2.456547 7 H 2.786658 3.873592 2.182251 1.098419 1.850178 8 C 3.072642 3.947836 2.756078 2.118784 2.597612 9 H 3.792977 4.783468 3.314335 2.253861 2.521111 10 H 3.436280 4.128626 2.909553 2.460493 2.611517 11 C 2.741200 3.497336 3.084697 2.902821 3.699527 12 H 2.920178 3.351541 3.479168 3.642533 4.407437 13 H 3.333902 4.134648 3.818071 3.496152 4.341473 14 C 1.381880 2.144752 2.423527 2.853723 3.939488 15 H 2.182107 3.117446 2.793335 2.732514 3.794601 16 H 2.145238 2.451506 3.402945 3.942236 5.018410 6 7 8 9 10 6 H 0.000000 7 H 3.122110 0.000000 8 C 3.519974 2.230323 0.000000 9 H 4.118027 1.996599 1.098050 0.000000 10 H 3.352067 2.962387 1.097620 1.866350 0.000000 11 C 3.971256 2.812955 1.383799 2.153506 2.158191 12 H 4.188091 3.765003 2.154637 3.103670 2.489256 13 H 4.815800 3.054628 2.147665 2.469449 3.102805 14 C 3.397872 2.712426 2.875772 3.471153 3.593864 15 H 3.878729 2.174624 2.845828 3.087037 3.780345 16 H 4.270352 3.775952 3.670175 4.323322 4.355011 11 12 13 14 15 11 C 0.000000 12 H 1.098601 0.000000 13 H 1.100227 1.866206 0.000000 14 C 2.076281 2.433969 2.258201 0.000000 15 H 2.240291 2.977704 2.033778 1.099490 0.000000 16 H 2.553933 2.567158 2.530003 1.100393 1.846995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214526 0.805406 0.250794 2 1 0 1.801979 1.385287 0.981842 3 6 0 1.348448 -0.578222 0.246887 4 6 0 0.501581 -1.394495 -0.474938 5 1 0 0.513601 -2.479414 -0.300107 6 1 0 2.043118 -1.036864 0.970426 7 1 0 0.038018 -1.087324 -1.422187 8 6 0 -1.397607 -0.812542 0.262395 9 1 0 -1.749234 -1.406707 -0.591443 10 1 0 -1.285709 -1.345499 1.215394 11 6 0 -1.516179 0.565991 0.240264 12 1 0 -1.533900 1.131131 1.182190 13 1 0 -1.992976 1.050456 -0.624870 14 6 0 0.224989 1.445789 -0.470536 15 1 0 -0.131814 1.080546 -1.444275 16 1 0 0.042372 2.516821 -0.296163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4205476 3.8498003 2.4152901 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 142.2649015855 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 -0.001297 0.001699 0.031601 Ang= -3.63 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(RAM1) = 0.116811745609 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0055 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 -0.006385823 -0.000380334 0.001313968 2 1 0.000070841 0.000319951 -0.000405271 3 6 0.007111918 -0.000395671 0.000947073 4 6 0.000323668 0.002302574 0.000623283 5 1 0.000189845 -0.000156755 -0.000347147 6 1 -0.000012257 0.000275040 -0.000373843 7 1 -0.000314889 0.002288556 -0.010002888 8 6 -0.002528998 0.001949206 0.001111103 9 1 0.000654233 -0.005991433 0.008025870 10 1 0.000450636 0.000305587 -0.000612584 11 6 0.002830664 -0.000538543 0.003192356 12 1 -0.000510025 0.000675129 -0.000979080 13 1 -0.000950214 -0.004515468 0.006839772 14 6 -0.002165254 0.001876911 -0.001334420 15 1 0.001177099 0.002220155 -0.008099339 16 1 0.000058554 -0.000234904 0.000101147 ------------------------------------------------------------------- Cartesian Forces: Max 0.010002888 RMS 0.003192438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010034556 RMS 0.002038645 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15115 0.00993 0.01586 0.01724 0.02002 Eigenvalues --- 0.02228 0.02635 0.02679 0.02934 0.03508 Eigenvalues --- 0.03641 0.04764 0.04905 0.07280 0.08799 Eigenvalues --- 0.09496 0.10250 0.10451 0.10580 0.10745 Eigenvalues --- 0.11069 0.13231 0.14042 0.15190 0.17411 Eigenvalues --- 0.19033 0.19829 0.27524 0.36104 0.38535 Eigenvalues --- 0.38799 0.40492 0.41058 0.41126 0.42069 Eigenvalues --- 0.42181 0.42557 0.48046 0.49757 0.70656 Eigenvalues --- 0.73601 0.95662 Eigenvectors required to have negative eigenvalues: A22 D21 D15 D10 R2 1 -0.29171 0.28096 -0.26201 0.25470 -0.24935 A10 R11 D7 D18 D23 1 -0.23016 0.22921 -0.21603 -0.21539 0.20340 RFO step: Lambda0=2.565685733D-04 Lambda=-7.04332938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.04219011 RMS(Int)= 0.00162549 Iteration 2 RMS(Cart)= 0.00184591 RMS(Int)= 0.00022759 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00022759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08367 0.00020 0.00000 -0.00111 -0.00111 2.08256 R2 2.62691 0.00710 0.00000 0.02315 0.02313 2.65004 R3 2.61137 0.00040 0.00000 0.00125 0.00113 2.61251 R4 2.60790 -0.00020 0.00000 0.00281 0.00290 2.61080 R5 2.08421 0.00019 0.00000 -0.00133 -0.00133 2.08288 R6 2.07677 0.00012 0.00000 0.00127 0.00127 2.07804 R7 2.07571 0.00218 0.00000 0.00028 0.00038 2.07609 R8 3.77303 0.01003 0.00000 0.20971 0.20977 3.98280 R9 2.07501 0.00220 0.00000 -0.00047 -0.00056 2.07446 R10 2.07420 0.00003 0.00000 0.00089 0.00089 2.07509 R11 2.61500 -0.00125 0.00000 0.00174 0.00177 2.61677 R12 2.07605 0.00006 0.00000 0.00023 0.00023 2.07629 R13 2.07913 0.00157 0.00000 -0.00155 -0.00144 2.07769 R14 3.84328 0.00925 0.00000 0.19045 0.19038 4.03366 R15 2.07773 0.00167 0.00000 -0.00084 -0.00093 2.07681 R16 2.07944 -0.00005 0.00000 -0.00061 -0.00061 2.07883 A1 2.06462 -0.00019 0.00000 -0.00017 -0.00025 2.06436 A2 2.07588 0.00023 0.00000 0.00601 0.00595 2.08183 A3 2.12796 0.00001 0.00000 -0.00558 -0.00546 2.12250 A4 2.13067 -0.00017 0.00000 -0.00613 -0.00579 2.12488 A5 2.06320 -0.00006 0.00000 0.00037 0.00018 2.06338 A6 2.07564 0.00030 0.00000 0.00559 0.00542 2.08106 A7 2.08747 0.00038 0.00000 -0.00378 -0.00422 2.08326 A8 2.14675 -0.00022 0.00000 0.00268 0.00303 2.14978 A9 2.00190 -0.00020 0.00000 -0.00942 -0.00990 1.99200 A10 1.54502 0.00042 0.00000 -0.05334 -0.05319 1.49183 A11 2.03202 0.00002 0.00000 0.00151 0.00154 2.03356 A12 2.09344 -0.00056 0.00000 -0.01342 -0.01415 2.07929 A13 2.10172 0.00058 0.00000 -0.00004 -0.00002 2.10170 A14 1.52111 0.00052 0.00000 -0.04694 -0.04731 1.47380 A15 2.09455 0.00061 0.00000 0.00259 0.00281 2.09735 A16 2.08101 -0.00016 0.00000 -0.00139 -0.00171 2.07930 A17 2.02715 -0.00005 0.00000 -0.00161 -0.00151 2.02564 A18 1.49747 0.00093 0.00000 -0.03754 -0.03754 1.45993 A19 2.14210 -0.00023 0.00000 0.00046 0.00063 2.14273 A20 2.07964 0.00056 0.00000 0.00232 0.00229 2.08193 A21 1.99305 -0.00006 0.00000 -0.00114 -0.00128 1.99176 A22 1.51584 0.00070 0.00000 -0.04660 -0.04658 1.46926 D1 2.95440 0.00056 0.00000 0.00628 0.00614 2.96054 D2 -0.00826 0.00010 0.00000 0.00683 0.00681 -0.00145 D3 -0.00155 0.00019 0.00000 0.00398 0.00397 0.00241 D4 -2.96421 -0.00026 0.00000 0.00453 0.00463 -2.95958 D5 2.72475 0.00033 0.00000 -0.00131 -0.00140 2.72335 D6 -0.00515 -0.00044 0.00000 -0.00578 -0.00585 -0.01100 D7 -0.60364 0.00065 0.00000 0.00036 0.00014 -0.60350 D8 2.94965 -0.00012 0.00000 -0.00411 -0.00431 2.94533 D9 -2.93377 -0.00025 0.00000 -0.00535 -0.00519 -2.93896 D10 0.55001 -0.00005 0.00000 0.03354 0.03375 0.58376 D11 0.02766 0.00017 0.00000 -0.00643 -0.00639 0.02126 D12 -2.77175 0.00037 0.00000 0.03246 0.03255 -2.73921 D13 -2.12376 0.00050 0.00000 -0.00081 -0.00071 -2.12447 D14 1.34475 0.00058 0.00000 0.03547 0.03553 1.38028 D15 0.85435 -0.00034 0.00000 -0.04671 -0.04582 0.80853 D16 -1.99702 0.00117 0.00000 0.01945 0.01949 -1.97753 D17 1.49618 0.00092 0.00000 0.05546 0.05536 1.55154 D18 2.73861 0.00057 0.00000 -0.01501 -0.01483 2.72377 D19 0.03315 -0.00043 0.00000 -0.01357 -0.01340 0.01975 D20 -0.03723 0.00044 0.00000 0.02229 0.02231 -0.01492 D21 -2.74269 -0.00056 0.00000 0.02373 0.02374 -2.71894 D22 -1.54614 -0.00010 0.00000 -0.01236 -0.01205 -1.55819 D23 2.01518 -0.00123 0.00000 -0.01200 -0.01173 2.00345 D24 -0.79862 -0.00066 0.00000 -0.01599 -0.01645 -0.81507 D25 2.16157 -0.00124 0.00000 -0.01939 -0.01965 2.14192 D26 -1.37320 -0.00037 0.00000 -0.01440 -0.01466 -1.38785 Item Value Threshold Converged? Maximum Force 0.010035 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.120580 0.001800 NO RMS Displacement 0.042327 0.001200 NO Predicted change in Energy=-3.217251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453770 2.925406 2.133751 2 1 0 -2.972157 3.887680 2.274475 3 6 0 -1.051566 2.917282 2.151646 4 6 0 -0.331936 1.738705 2.194502 5 1 0 0.747773 1.773385 2.400080 6 1 0 -0.526681 3.874381 2.304390 7 1 0 -0.667348 0.811607 1.709777 8 6 0 -1.097168 0.875211 3.948118 9 1 0 -0.568130 -0.035051 3.637296 10 1 0 -0.542537 1.567876 4.594957 11 6 0 -2.481692 0.890045 3.929174 12 1 0 -3.035294 1.587116 4.573233 13 1 0 -3.022570 -0.016272 3.621176 14 6 0 -3.185592 1.752826 2.160995 15 1 0 -2.848434 0.829655 1.669185 16 1 0 -4.271100 1.799858 2.333077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102044 0.000000 3 C 1.402341 2.155326 0.000000 4 C 2.431898 3.405181 1.381575 0.000000 5 H 3.412910 4.280642 2.146588 1.099653 0.000000 6 H 2.154841 2.445695 1.102213 2.147350 2.459181 7 H 2.799857 3.885004 2.185576 1.098622 1.845021 8 C 3.055420 3.923217 2.720192 2.099135 2.570398 9 H 3.818454 4.798380 3.340230 2.298620 2.555924 10 H 3.399005 4.082791 2.837213 2.415723 2.554334 11 C 2.714225 3.458960 3.051976 2.889768 3.680742 12 H 2.842580 3.252825 3.401264 3.604093 4.366793 13 H 3.345062 4.130011 3.827547 3.514947 4.348498 14 C 1.382480 2.148496 2.431073 2.853888 3.940678 15 H 2.182603 3.119808 2.796371 2.726737 3.789134 16 H 2.146923 2.459611 3.412763 3.942075 5.019390 6 7 8 9 10 6 H 0.000000 7 H 3.123130 0.000000 8 C 3.467321 2.280123 0.000000 9 H 4.130619 2.107607 1.097756 0.000000 10 H 3.250679 2.985261 1.098089 1.867389 0.000000 11 C 3.920236 2.867703 1.384734 2.145394 2.159409 12 H 4.083181 3.795782 2.157292 3.097467 2.492926 13 H 4.806305 3.144185 2.146813 2.454565 3.099732 14 C 3.404610 2.725994 2.885400 3.496724 3.597793 15 H 3.881286 2.181539 2.874464 3.133842 3.797667 16 H 4.280787 3.788426 3.679290 4.333574 4.367161 11 12 13 14 15 11 C 0.000000 12 H 1.098725 0.000000 13 H 1.099464 1.864786 0.000000 14 C 2.089574 2.422590 2.299655 0.000000 15 H 2.290348 3.007019 2.134522 1.098998 0.000000 16 H 2.564618 2.567250 2.552715 1.100069 1.845542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258510 0.720096 0.261201 2 1 0 1.871359 1.252139 1.006751 3 6 0 1.279648 -0.682086 0.262385 4 6 0 0.388871 -1.423166 -0.489988 5 1 0 0.308774 -2.506377 -0.318308 6 1 0 1.909732 -1.193255 1.008423 7 1 0 0.006393 -1.093523 -1.465702 8 6 0 -1.440366 -0.712253 0.254903 9 1 0 -1.901323 -1.250263 -0.583627 10 1 0 -1.334674 -1.268747 1.195618 11 6 0 -1.455293 0.672399 0.257294 12 1 0 -1.375341 1.223832 1.204249 13 1 0 -1.944979 1.203883 -0.571291 14 6 0 0.342118 1.430338 -0.491815 15 1 0 -0.013986 1.087906 -1.473511 16 1 0 0.233119 2.512436 -0.326480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3733937 3.8927762 2.4395520 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 142.2797734836 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999279 -0.001442 0.000245 0.037932 Ang= -4.35 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(RAM1) = 0.113770528552 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0053 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 0.008465311 -0.000622599 0.000259458 2 1 0.000381350 0.000053249 -0.000319092 3 6 -0.008382135 -0.000184346 -0.000500227 4 6 0.000226134 0.000878042 0.002213130 5 1 0.000327356 0.000084370 -0.000300961 6 1 -0.000351381 0.000032356 -0.000345372 7 1 -0.001512645 0.001897066 -0.006465249 8 6 -0.000795239 0.001985329 -0.000984171 9 1 0.001746249 -0.004098392 0.005243025 10 1 0.000219408 -0.000259046 0.000372026 11 6 -0.000178532 0.000533556 0.000350989 12 1 -0.000244194 0.000191539 -0.000371970 13 1 -0.001245554 -0.003051863 0.004591326 14 6 -0.000267962 0.001146962 0.001520437 15 1 0.001657831 0.001470990 -0.005298427 16 1 -0.000045997 -0.000057213 0.000035078 ------------------------------------------------------------------- Cartesian Forces: Max 0.008465311 RMS 0.002578795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008900298 RMS 0.001563119 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15375 0.00903 0.01120 0.01884 0.01971 Eigenvalues --- 0.02264 0.02651 0.02883 0.02956 0.03529 Eigenvalues --- 0.03635 0.04776 0.04953 0.07138 0.08707 Eigenvalues --- 0.09443 0.10216 0.10402 0.10572 0.10756 Eigenvalues --- 0.11066 0.13156 0.14004 0.15153 0.17224 Eigenvalues --- 0.18968 0.19742 0.28079 0.36107 0.38558 Eigenvalues --- 0.38790 0.40446 0.41057 0.41114 0.42066 Eigenvalues --- 0.42183 0.42561 0.47928 0.49657 0.70618 Eigenvalues --- 0.73590 0.95511 Eigenvectors required to have negative eigenvalues: A22 D21 D10 D15 R2 1 0.30133 -0.28227 -0.26076 0.26070 0.25192 A10 R11 D18 D7 D23 1 0.23944 -0.22823 0.21514 0.21377 -0.19882 RFO step: Lambda0=2.854673396D-05 Lambda=-4.37817741D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.03440266 RMS(Int)= 0.00122804 Iteration 2 RMS(Cart)= 0.00237803 RMS(Int)= 0.00036452 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00036452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08256 -0.00017 0.00000 0.00132 0.00132 2.08388 R2 2.65004 -0.00890 0.00000 -0.02393 -0.02430 2.62575 R3 2.61251 -0.00032 0.00000 -0.00690 -0.00705 2.60546 R4 2.61080 -0.00038 0.00000 -0.00364 -0.00387 2.60693 R5 2.08288 -0.00019 0.00000 0.00077 0.00077 2.08365 R6 2.07804 0.00027 0.00000 -0.00078 -0.00078 2.07727 R7 2.07609 0.00135 0.00000 0.00144 0.00149 2.07758 R8 3.98280 0.00567 0.00000 0.20661 0.20663 4.18943 R9 2.07446 0.00173 0.00000 0.00438 0.00463 2.07909 R10 2.07509 0.00017 0.00000 0.00196 0.00196 2.07705 R11 2.61677 0.00037 0.00000 -0.00497 -0.00460 2.61217 R12 2.07629 0.00003 0.00000 0.00002 0.00002 2.07631 R13 2.07769 0.00055 0.00000 0.00208 0.00220 2.07989 R14 4.03366 0.00477 0.00000 0.18088 0.18080 4.21446 R15 2.07681 0.00124 0.00000 0.00300 0.00320 2.08001 R16 2.07883 0.00005 0.00000 -0.00235 -0.00235 2.07648 A1 2.06436 -0.00061 0.00000 0.00170 0.00217 2.06653 A2 2.08183 0.00011 0.00000 0.00422 0.00476 2.08659 A3 2.12250 0.00057 0.00000 -0.00502 -0.00603 2.11647 A4 2.12488 0.00029 0.00000 -0.00772 -0.00883 2.11605 A5 2.06338 -0.00046 0.00000 0.00359 0.00416 2.06754 A6 2.08106 0.00022 0.00000 0.00415 0.00465 2.08571 A7 2.08326 0.00020 0.00000 0.00861 0.00867 2.09193 A8 2.14978 -0.00081 0.00000 -0.03423 -0.03468 2.11510 A9 1.99200 0.00035 0.00000 0.01610 0.01612 2.00813 A10 1.49183 -0.00045 0.00000 -0.05751 -0.05797 1.43385 A11 2.03356 -0.00019 0.00000 -0.02473 -0.02487 2.00870 A12 2.07929 -0.00014 0.00000 0.02334 0.02372 2.10301 A13 2.10170 0.00029 0.00000 -0.00438 -0.00474 2.09696 A14 1.47380 -0.00161 0.00000 -0.05758 -0.05712 1.41669 A15 2.09735 0.00052 0.00000 0.00158 0.00128 2.09863 A16 2.07930 -0.00026 0.00000 0.01952 0.01967 2.09898 A17 2.02564 -0.00008 0.00000 -0.01239 -0.01264 2.01300 A18 1.45993 -0.00182 0.00000 -0.04322 -0.04248 1.41745 A19 2.14273 -0.00083 0.00000 -0.02880 -0.02934 2.11338 A20 2.08193 0.00020 0.00000 0.01294 0.01322 2.09516 A21 1.99176 0.00043 0.00000 0.01850 0.01873 2.01049 A22 1.46926 -0.00038 0.00000 -0.02455 -0.02387 1.44539 D1 2.96054 0.00041 0.00000 -0.00312 -0.00336 2.95718 D2 -0.00145 0.00006 0.00000 -0.00366 -0.00379 -0.00524 D3 0.00241 -0.00009 0.00000 -0.00929 -0.00958 -0.00717 D4 -2.95958 -0.00044 0.00000 -0.00983 -0.01001 -2.96959 D5 2.72335 -0.00029 0.00000 0.00398 0.00376 2.72710 D6 -0.01100 0.00017 0.00000 -0.00822 -0.00829 -0.01929 D7 -0.60350 0.00014 0.00000 0.00995 0.00977 -0.59374 D8 2.94533 0.00060 0.00000 -0.00226 -0.00228 2.94305 D9 -2.93896 -0.00055 0.00000 -0.01036 -0.01027 -2.94923 D10 0.58376 0.00019 0.00000 0.01585 0.01558 0.59934 D11 0.02126 -0.00027 0.00000 -0.00989 -0.00991 0.01136 D12 -2.73921 0.00048 0.00000 0.01633 0.01595 -2.72326 D13 -2.12447 -0.00079 0.00000 -0.04412 -0.04378 -2.16825 D14 1.38028 -0.00007 0.00000 -0.01836 -0.01827 1.36201 D15 0.80853 0.00033 0.00000 0.05727 0.05707 0.86560 D16 -1.97753 -0.00027 0.00000 -0.02263 -0.02210 -1.99963 D17 1.55154 -0.00023 0.00000 -0.00580 -0.00505 1.54649 D18 2.72377 0.00032 0.00000 -0.00437 -0.00452 2.71925 D19 0.01975 -0.00012 0.00000 -0.02364 -0.02355 -0.00380 D20 -0.01492 0.00047 0.00000 0.01736 0.01745 0.00253 D21 -2.71894 0.00003 0.00000 -0.00191 -0.00158 -2.72052 D22 -1.55819 0.00063 0.00000 0.00178 0.00117 -1.55702 D23 2.00345 0.00006 0.00000 -0.01974 -0.01990 1.98355 D24 -0.81507 0.00054 0.00000 -0.03563 -0.03585 -0.85091 D25 2.14192 0.00126 0.00000 0.00829 0.00826 2.15018 D26 -1.38785 0.00078 0.00000 0.01944 0.01926 -1.36859 Item Value Threshold Converged? Maximum Force 0.008900 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.114595 0.001800 NO RMS Displacement 0.035278 0.001200 NO Predicted change in Energy=-2.051635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447569 2.932924 2.137523 2 1 0 -2.964818 3.894916 2.289382 3 6 0 -1.058252 2.919601 2.154530 4 6 0 -0.354469 1.733558 2.187456 5 1 0 0.727265 1.744313 2.382568 6 1 0 -0.525542 3.871717 2.314121 7 1 0 -0.725523 0.836865 1.670770 8 6 0 -1.094704 0.869435 3.959692 9 1 0 -0.533161 -0.039749 3.697937 10 1 0 -0.550607 1.588571 4.588088 11 6 0 -2.476889 0.869675 3.941922 12 1 0 -3.038067 1.589618 4.553464 13 1 0 -3.028164 -0.040781 3.661661 14 6 0 -3.174534 1.761419 2.144466 15 1 0 -2.804023 0.859588 1.633638 16 1 0 -4.259146 1.788038 2.318612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102740 0.000000 3 C 1.389485 2.145790 0.000000 4 C 2.412890 3.390542 1.379526 0.000000 5 H 3.398884 4.273786 2.149738 1.099242 0.000000 6 H 2.146324 2.439511 1.102622 2.148729 2.469830 7 H 2.752592 3.840416 2.163914 1.099410 1.854915 8 C 3.067333 3.929478 2.731871 2.106057 2.563650 9 H 3.864794 4.835139 3.378695 2.336258 2.549852 10 H 3.378020 4.053603 2.819850 2.412991 2.553728 11 C 2.741114 3.481529 3.067490 2.886019 3.669219 12 H 2.826647 3.232002 3.382811 3.580560 4.349074 13 H 3.391608 4.168558 3.862105 3.531317 4.350389 14 C 1.378749 2.148672 2.412495 2.820529 3.909094 15 H 2.163258 3.109513 2.750036 2.659107 3.716669 16 H 2.150667 2.472868 3.398982 3.907259 4.987012 6 7 8 9 10 6 H 0.000000 7 H 3.108733 0.000000 8 C 3.470670 2.318732 0.000000 9 H 4.149044 2.216948 1.100209 0.000000 10 H 3.222470 3.017681 1.099127 1.855828 0.000000 11 C 3.933159 2.868185 1.382299 2.159781 2.155204 12 H 4.066376 3.771528 2.155897 3.108266 2.487702 13 H 4.835972 3.167975 2.157680 2.495267 3.106662 14 C 3.391061 2.660234 2.901098 3.554480 3.589730 15 H 3.837637 2.078956 2.886588 3.197960 3.786565 16 H 4.275691 3.716305 3.681123 4.373363 4.352422 11 12 13 14 15 11 C 0.000000 12 H 1.098737 0.000000 13 H 1.100628 1.858390 0.000000 14 C 2.124326 2.418969 2.360345 0.000000 15 H 2.331371 3.018792 2.230197 1.100693 0.000000 16 H 2.579722 2.554402 2.581409 1.098826 1.857039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294635 0.652769 0.274931 2 1 0 1.921479 1.153328 1.031596 3 6 0 1.246595 -0.735877 0.270116 4 6 0 0.326003 -1.417269 -0.498850 5 1 0 0.183358 -2.497383 -0.352777 6 1 0 1.840685 -1.284815 1.019449 7 1 0 0.007753 -1.033903 -1.478876 8 6 0 -1.483770 -0.646672 0.253731 9 1 0 -1.998938 -1.193395 -0.550107 10 1 0 -1.375690 -1.198842 1.197928 11 6 0 -1.445123 0.735078 0.249227 12 1 0 -1.303921 1.287805 1.188258 13 1 0 -1.927477 1.300819 -0.562348 14 6 0 0.429761 1.401349 -0.494854 15 1 0 0.089483 1.043445 -1.478541 16 1 0 0.354664 2.486671 -0.340397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4270698 3.8327250 2.4393517 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 142.2666023353 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.000910 0.002622 0.023629 Ang= -2.73 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(RAM1) = 0.112287211011 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0052 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 -0.008450922 0.002985155 0.000977378 2 1 -0.000094606 -0.000063590 -0.000142415 3 6 0.008423721 0.002747814 0.001202474 4 6 0.003123994 -0.000853035 -0.001016630 5 1 0.000005781 -0.000279209 -0.000359607 6 1 0.000048496 -0.000025414 -0.000069468 7 1 0.000556125 -0.000452359 -0.002843625 8 6 -0.000817241 0.000229111 0.000838543 9 1 -0.000814760 -0.001791248 0.002317337 10 1 -0.000120892 0.000518019 0.000061278 11 6 0.000851096 -0.000289048 0.000039894 12 1 0.000027225 0.000406875 -0.000032949 13 1 0.000517138 -0.000754855 0.001842072 14 6 -0.002328748 -0.002242844 -0.000516347 15 1 -0.000966731 0.000174155 -0.001904922 16 1 0.000040326 -0.000309527 -0.000393012 ------------------------------------------------------------------- Cartesian Forces: Max 0.008450922 RMS 0.002108192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010868746 RMS 0.001705118 Search for a saddle point. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15446 0.00852 0.01031 0.01867 0.01995 Eigenvalues --- 0.02332 0.02652 0.02909 0.03092 0.03547 Eigenvalues --- 0.03721 0.04795 0.05021 0.07078 0.08762 Eigenvalues --- 0.09489 0.10216 0.10385 0.10564 0.10811 Eigenvalues --- 0.11072 0.13063 0.13975 0.15137 0.17200 Eigenvalues --- 0.18914 0.19680 0.28846 0.36135 0.38732 Eigenvalues --- 0.38837 0.40411 0.41056 0.41102 0.42070 Eigenvalues --- 0.42186 0.42607 0.47868 0.50285 0.70622 Eigenvalues --- 0.73641 0.95762 Eigenvectors required to have negative eigenvalues: A22 D21 D15 D10 R2 1 0.29525 -0.28073 0.27594 -0.25512 0.25122 R11 A10 D18 D7 D23 1 -0.22846 0.22220 0.21424 0.21418 -0.20068 RFO step: Lambda0=5.891509749D-05 Lambda=-2.22643156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.04656076 RMS(Int)= 0.00161895 Iteration 2 RMS(Cart)= 0.00193156 RMS(Int)= 0.00028065 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00028064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08388 -0.00003 0.00000 -0.00291 -0.00291 2.08096 R2 2.62575 0.01087 0.00000 0.03225 0.03230 2.65805 R3 2.60546 0.00373 0.00000 0.00801 0.00797 2.61343 R4 2.60693 0.00351 0.00000 0.00762 0.00771 2.61464 R5 2.08365 -0.00001 0.00000 -0.00289 -0.00289 2.08076 R6 2.07727 -0.00006 0.00000 0.00061 0.00061 2.07788 R7 2.07758 0.00139 0.00000 0.00343 0.00345 2.08104 R8 4.18943 0.00316 0.00000 0.21018 0.21027 4.39970 R9 2.07909 0.00100 0.00000 -0.00325 -0.00334 2.07576 R10 2.07705 0.00031 0.00000 0.00184 0.00184 2.07889 R11 2.61217 -0.00046 0.00000 0.00132 0.00127 2.61344 R12 2.07631 0.00023 0.00000 0.00196 0.00196 2.07827 R13 2.07989 0.00038 0.00000 -0.00473 -0.00469 2.07519 R14 4.21446 0.00193 0.00000 0.18967 0.18959 4.40405 R15 2.08001 0.00029 0.00000 -0.00223 -0.00228 2.07773 R16 2.07648 -0.00011 0.00000 -0.00033 -0.00033 2.07615 A1 2.06653 0.00010 0.00000 -0.00012 -0.00042 2.06612 A2 2.08659 -0.00011 0.00000 0.00298 0.00271 2.08930 A3 2.11647 0.00002 0.00000 -0.00249 -0.00193 2.11454 A4 2.11605 -0.00028 0.00000 -0.00215 -0.00145 2.11460 A5 2.06754 0.00018 0.00000 -0.00073 -0.00108 2.06646 A6 2.08571 0.00008 0.00000 0.00337 0.00302 2.08873 A7 2.09193 0.00058 0.00000 -0.00087 -0.00122 2.09071 A8 2.11510 0.00047 0.00000 0.01671 0.01733 2.13243 A9 2.00813 -0.00072 0.00000 -0.02115 -0.02147 1.98666 A10 1.43385 0.00047 0.00000 -0.04804 -0.04803 1.38583 A11 2.00870 0.00056 0.00000 0.00393 0.00402 2.01271 A12 2.10301 -0.00016 0.00000 -0.01117 -0.01201 2.09100 A13 2.09696 -0.00053 0.00000 -0.00572 -0.00561 2.09135 A14 1.41669 0.00132 0.00000 -0.03781 -0.03797 1.37872 A15 2.09863 -0.00048 0.00000 -0.00456 -0.00434 2.09429 A16 2.09898 0.00008 0.00000 -0.00918 -0.00979 2.08918 A17 2.01300 0.00021 0.00000 0.00523 0.00534 2.01834 A18 1.41745 0.00125 0.00000 -0.03658 -0.03675 1.38070 A19 2.11338 0.00055 0.00000 0.00973 0.01016 2.12354 A20 2.09516 0.00038 0.00000 -0.00058 -0.00077 2.09438 A21 2.01049 -0.00078 0.00000 -0.01030 -0.01054 1.99995 A22 1.44539 -0.00029 0.00000 -0.04627 -0.04639 1.39900 D1 2.95718 -0.00006 0.00000 0.00077 0.00067 2.95785 D2 -0.00524 0.00003 0.00000 -0.00273 -0.00277 -0.00802 D3 -0.00717 -0.00012 0.00000 -0.00192 -0.00197 -0.00914 D4 -2.96959 -0.00003 0.00000 -0.00542 -0.00541 -2.97500 D5 2.72710 0.00000 0.00000 -0.00134 -0.00146 2.72564 D6 -0.01929 -0.00029 0.00000 0.00435 0.00430 -0.01499 D7 -0.59374 0.00008 0.00000 0.00107 0.00089 -0.59284 D8 2.94305 -0.00020 0.00000 0.00676 0.00665 2.94971 D9 -2.94923 0.00052 0.00000 -0.01301 -0.01299 -2.96222 D10 0.59934 -0.00027 0.00000 0.00701 0.00712 0.60646 D11 0.01136 0.00044 0.00000 -0.00988 -0.00992 0.00144 D12 -2.72326 -0.00034 0.00000 0.01013 0.01019 -2.71307 D13 -2.16825 0.00251 0.00000 0.03519 0.03501 -2.13324 D14 1.36201 0.00149 0.00000 0.05036 0.05021 1.41223 D15 0.86560 0.00010 0.00000 -0.02291 -0.02198 0.84361 D16 -1.99963 0.00087 0.00000 0.00990 0.00983 -1.98980 D17 1.54649 0.00131 0.00000 0.04448 0.04443 1.59093 D18 2.71925 -0.00021 0.00000 -0.03203 -0.03186 2.68739 D19 -0.00380 0.00022 0.00000 -0.00991 -0.00982 -0.01362 D20 0.00253 0.00000 0.00000 0.00217 0.00220 0.00473 D21 -2.72052 0.00043 0.00000 0.02430 0.02424 -2.69628 D22 -1.55702 -0.00133 0.00000 -0.03736 -0.03711 -1.59414 D23 1.98355 -0.00076 0.00000 -0.01422 -0.01396 1.96959 D24 -0.85091 -0.00020 0.00000 0.01756 0.01686 -0.83405 D25 2.15018 -0.00149 0.00000 -0.03108 -0.03110 2.11907 D26 -1.36859 -0.00099 0.00000 -0.03470 -0.03479 -1.40338 Item Value Threshold Converged? Maximum Force 0.010869 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.133562 0.001800 NO RMS Displacement 0.046952 0.001200 NO Predicted change in Energy=-1.159802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455927 2.922843 2.167888 2 1 0 -2.972086 3.876409 2.360060 3 6 0 -1.049487 2.909191 2.182162 4 6 0 -0.344914 1.718555 2.163925 5 1 0 0.739541 1.722709 2.345545 6 1 0 -0.518551 3.853879 2.377297 7 1 0 -0.699829 0.835474 1.609916 8 6 0 -1.096340 0.889291 3.953131 9 1 0 -0.546164 -0.041830 3.761039 10 1 0 -0.558435 1.638431 4.552856 11 6 0 -2.479186 0.886969 3.934599 12 1 0 -3.038057 1.635567 4.514914 13 1 0 -3.018839 -0.043894 3.715067 14 6 0 -3.182434 1.746883 2.124328 15 1 0 -2.819913 0.864280 1.578016 16 1 0 -4.267583 1.764953 2.295092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101198 0.000000 3 C 1.406579 2.159524 0.000000 4 C 2.430370 3.405412 1.383607 0.000000 5 H 3.418026 4.291248 2.152918 1.099566 0.000000 6 H 2.159654 2.453698 1.101093 2.152971 2.475013 7 H 2.784299 3.869516 2.179456 1.101237 1.843941 8 C 3.028350 3.870294 2.686731 2.110350 2.578638 9 H 3.869705 4.816683 3.384481 2.385421 2.601972 10 H 3.307305 3.955074 2.734256 2.399792 2.562043 11 C 2.695662 3.414510 3.033885 2.895158 3.685615 12 H 2.739432 3.109521 3.319376 3.575899 4.357063 13 H 3.392958 4.148132 3.866374 3.558390 4.372859 14 C 1.382965 2.152835 2.429767 2.837937 3.928283 15 H 2.172123 3.115714 2.771473 2.683038 3.741084 16 H 2.153831 2.478060 3.417334 3.925135 5.007556 6 7 8 9 10 6 H 0.000000 7 H 3.119696 0.000000 8 C 3.406739 2.377136 0.000000 9 H 4.134253 2.328220 1.098443 0.000000 10 H 3.105295 3.053789 1.100101 1.857525 0.000000 11 C 3.882246 2.927954 1.382973 2.151595 2.153189 12 H 3.979726 3.813984 2.154714 3.097017 2.479914 13 H 4.820134 3.253115 2.150235 2.473102 3.096077 14 C 3.405832 2.694182 2.903752 3.581653 3.576994 15 H 3.856529 2.120520 2.934706 3.279719 3.816185 16 H 4.292506 3.749969 3.684109 4.388898 4.344109 11 12 13 14 15 11 C 0.000000 12 H 1.099773 0.000000 13 H 1.098145 1.860299 0.000000 14 C 2.123933 2.397527 2.400853 0.000000 15 H 2.381195 3.044312 2.330523 1.099485 0.000000 16 H 2.580156 2.540882 2.616796 1.098652 1.849638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258733 0.677387 0.295722 2 1 0 1.843091 1.186002 1.078329 3 6 0 1.229233 -0.728874 0.290945 4 6 0 0.350979 -1.423727 -0.521592 5 1 0 0.225109 -2.507935 -0.388564 6 1 0 1.797709 -1.267241 1.065155 7 1 0 0.066975 -1.062360 -1.522331 8 6 0 -1.456494 -0.663152 0.258244 9 1 0 -2.024451 -1.205965 -0.509452 10 1 0 -1.303943 -1.206348 1.202642 11 6 0 -1.436195 0.719642 0.249071 12 1 0 -1.263426 1.273162 1.183559 13 1 0 -1.978020 1.266580 -0.534004 14 6 0 0.418295 1.413411 -0.519463 15 1 0 0.124500 1.057373 -1.517355 16 1 0 0.325156 2.498605 -0.375537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3375557 3.8897807 2.4655265 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 142.2020000868 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000829 0.002201 -0.006082 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(RAM1) = 0.111879187101 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0052 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 0.008937891 -0.002310401 -0.001124361 2 1 0.000260442 0.000055500 -0.000039489 3 6 -0.009264251 -0.002574384 -0.001434517 4 6 -0.000723109 0.002116152 -0.000266014 5 1 -0.000099611 0.000372573 0.000686014 6 1 -0.000234943 0.000040377 0.000143501 7 1 -0.001549439 0.001045705 0.000446196 8 6 0.000132484 0.000291360 0.001155050 9 1 0.000892739 -0.001003190 -0.000375155 10 1 0.000133130 -0.000125879 -0.000143008 11 6 0.000315983 0.000698645 -0.000020719 12 1 -0.000094514 -0.000414388 0.000087366 13 1 -0.001199344 -0.000715517 -0.000378793 14 6 0.001856644 0.002507105 0.001422996 15 1 0.000845870 -0.000202038 -0.000086936 16 1 -0.000209973 0.000218380 -0.000072130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009264251 RMS 0.002088948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010770353 RMS 0.001648674 Search for a saddle point. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15460 0.00531 0.01017 0.01873 0.02010 Eigenvalues --- 0.02341 0.02655 0.02903 0.03210 0.03541 Eigenvalues --- 0.03820 0.04824 0.05036 0.06939 0.08697 Eigenvalues --- 0.09376 0.10161 0.10345 0.10559 0.10844 Eigenvalues --- 0.11072 0.12957 0.13914 0.15071 0.16999 Eigenvalues --- 0.18813 0.19571 0.29034 0.36142 0.38770 Eigenvalues --- 0.38889 0.40347 0.41055 0.41081 0.42069 Eigenvalues --- 0.42188 0.42593 0.47741 0.50492 0.70572 Eigenvalues --- 0.73660 0.95504 Eigenvectors required to have negative eigenvalues: A22 D21 D15 D10 R2 1 0.29833 -0.28022 0.26845 -0.25669 0.25151 R11 A10 D7 D18 D23 1 -0.22809 0.22594 0.21537 0.21362 -0.20082 RFO step: Lambda0=4.207217295D-07 Lambda=-6.74923031D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02400727 RMS(Int)= 0.00033926 Iteration 2 RMS(Cart)= 0.00057677 RMS(Int)= 0.00010000 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00010000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08096 -0.00008 0.00000 0.00167 0.00167 2.08263 R2 2.65805 -0.01077 0.00000 -0.02726 -0.02731 2.63074 R3 2.61343 -0.00268 0.00000 -0.00326 -0.00326 2.61016 R4 2.61464 -0.00294 0.00000 -0.00586 -0.00591 2.60873 R5 2.08076 -0.00005 0.00000 0.00173 0.00173 2.08249 R6 2.07788 0.00002 0.00000 -0.00170 -0.00170 2.07618 R7 2.08104 -0.00037 0.00000 -0.00279 -0.00283 2.07820 R8 4.39970 0.00070 0.00000 0.07150 0.07156 4.47125 R9 2.07576 0.00012 0.00000 0.00459 0.00465 2.08041 R10 2.07889 -0.00010 0.00000 -0.00023 -0.00023 2.07866 R11 2.61344 0.00006 0.00000 -0.00075 -0.00071 2.61273 R12 2.07827 -0.00019 0.00000 -0.00037 -0.00037 2.07790 R13 2.07519 0.00049 0.00000 0.00317 0.00316 2.07835 R14 4.40405 0.00023 0.00000 0.06505 0.06498 4.46903 R15 2.07773 0.00049 0.00000 0.00389 0.00396 2.08169 R16 2.07615 0.00020 0.00000 -0.00068 -0.00068 2.07547 A1 2.06612 -0.00066 0.00000 -0.00001 0.00004 2.06616 A2 2.08930 -0.00017 0.00000 0.00014 0.00021 2.08952 A3 2.11454 0.00085 0.00000 -0.00074 -0.00087 2.11366 A4 2.11460 0.00086 0.00000 -0.00500 -0.00518 2.10943 A5 2.06646 -0.00064 0.00000 0.00204 0.00215 2.06860 A6 2.08873 -0.00020 0.00000 0.00228 0.00234 2.09107 A7 2.09071 -0.00014 0.00000 0.00754 0.00759 2.09830 A8 2.13243 -0.00163 0.00000 -0.03787 -0.03798 2.09446 A9 1.98666 0.00152 0.00000 0.02729 0.02737 2.01403 A10 1.38583 0.00280 0.00000 -0.00478 -0.00494 1.38089 A11 2.01271 -0.00018 0.00000 -0.00307 -0.00313 2.00958 A12 2.09100 0.00001 0.00000 0.00607 0.00616 2.09716 A13 2.09135 0.00052 0.00000 0.00077 0.00066 2.09201 A14 1.37872 -0.00035 0.00000 -0.03029 -0.02993 1.34879 A15 2.09429 0.00043 0.00000 0.00142 0.00138 2.09567 A16 2.08918 0.00023 0.00000 0.01084 0.01087 2.10006 A17 2.01834 -0.00051 0.00000 -0.01279 -0.01280 2.00554 A18 1.38070 0.00037 0.00000 -0.01951 -0.01954 1.36116 A19 2.12354 -0.00055 0.00000 -0.01732 -0.01747 2.10608 A20 2.09438 -0.00031 0.00000 0.00276 0.00276 2.09714 A21 1.99995 0.00050 0.00000 0.00888 0.00887 2.00881 A22 1.39900 0.00224 0.00000 -0.00632 -0.00621 1.39279 D1 2.95785 0.00019 0.00000 0.00486 0.00479 2.96265 D2 -0.00802 0.00007 0.00000 0.00902 0.00895 0.00093 D3 -0.00914 0.00004 0.00000 0.00886 0.00874 -0.00040 D4 -2.97500 -0.00007 0.00000 0.01303 0.01289 -2.96211 D5 2.72564 -0.00041 0.00000 -0.01177 -0.01185 2.71379 D6 -0.01499 0.00055 0.00000 0.00284 0.00280 -0.01219 D7 -0.59284 -0.00031 0.00000 -0.01584 -0.01586 -0.60871 D8 2.94971 0.00065 0.00000 -0.00123 -0.00122 2.94849 D9 -2.96222 -0.00035 0.00000 0.00522 0.00518 -2.95704 D10 0.60646 -0.00001 0.00000 0.00693 0.00673 0.61319 D11 0.00144 -0.00028 0.00000 0.00097 0.00094 0.00238 D12 -2.71307 0.00006 0.00000 0.00268 0.00249 -2.71058 D13 -2.13324 -0.00210 0.00000 -0.03220 -0.03230 -2.16554 D14 1.41223 -0.00147 0.00000 -0.02729 -0.02733 1.38490 D15 0.84361 -0.00031 0.00000 0.02056 0.02035 0.86397 D16 -1.98980 -0.00055 0.00000 0.00764 0.00776 -1.98204 D17 1.59093 -0.00150 0.00000 -0.00129 -0.00105 1.58988 D18 2.68739 0.00062 0.00000 0.00135 0.00128 2.68867 D19 -0.01362 0.00038 0.00000 0.00589 0.00587 -0.00775 D20 0.00473 -0.00018 0.00000 -0.00711 -0.00709 -0.00237 D21 -2.69628 -0.00043 0.00000 -0.00257 -0.00250 -2.69878 D22 -1.59414 0.00142 0.00000 0.00687 0.00673 -1.58741 D23 1.96959 0.00096 0.00000 0.00807 0.00800 1.97759 D24 -0.83405 -0.00004 0.00000 -0.02881 -0.02884 -0.86289 D25 2.11907 0.00198 0.00000 0.02440 0.02445 2.14353 D26 -1.40338 0.00091 0.00000 0.00961 0.00958 -1.39381 Item Value Threshold Converged? Maximum Force 0.010770 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.076337 0.001800 NO RMS Displacement 0.024395 0.001200 NO Predicted change in Energy=-3.437517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449455 2.929197 2.150100 2 1 0 -2.969878 3.884728 2.325310 3 6 0 -1.057560 2.919715 2.173703 4 6 0 -0.357374 1.729984 2.171369 5 1 0 0.724264 1.724461 2.363975 6 1 0 -0.528096 3.866599 2.367348 7 1 0 -0.740224 0.867679 1.606321 8 6 0 -1.091417 0.866002 3.960024 9 1 0 -0.541682 -0.068731 3.770132 10 1 0 -0.544959 1.618415 4.547570 11 6 0 -2.473936 0.873599 3.947255 12 1 0 -3.026154 1.628808 4.524997 13 1 0 -3.032430 -0.051016 3.740457 14 6 0 -3.170681 1.751516 2.123220 15 1 0 -2.792048 0.873088 1.576883 16 1 0 -4.256573 1.765667 2.287168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102079 0.000000 3 C 1.392127 2.147370 0.000000 4 C 2.411507 3.389956 1.380480 0.000000 5 H 3.401415 4.279596 2.154004 1.098667 0.000000 6 H 2.148846 2.442212 1.102008 2.152366 2.481365 7 H 2.732585 3.819802 2.152550 1.099737 1.858182 8 C 3.062167 3.913262 2.722099 2.117681 2.565351 9 H 3.905339 4.859371 3.427174 2.413585 2.606806 10 H 3.330633 3.994353 2.755247 2.386204 2.527897 11 C 2.730540 3.455946 3.055846 2.892577 3.668682 12 H 2.768344 3.151344 3.327218 3.559802 4.329527 13 H 3.427939 4.182898 3.896161 3.576300 4.377188 14 C 1.381239 2.152151 2.415060 2.813801 3.902472 15 H 2.161836 3.108335 2.748331 2.648645 3.702540 16 H 2.153664 2.479407 3.402702 3.901081 4.981600 6 7 8 9 10 6 H 0.000000 7 H 3.101239 0.000000 8 C 3.443477 2.379760 0.000000 9 H 4.177896 2.366086 1.100906 0.000000 10 H 3.131770 3.041822 1.099978 1.857656 0.000000 11 C 3.903902 2.913033 1.382599 2.157073 2.153156 12 H 3.987913 3.784634 2.155058 3.102267 2.481319 13 H 4.848178 3.263854 2.157931 2.490988 3.102571 14 C 3.393586 2.637322 2.912271 3.596839 3.576256 15 H 3.835548 2.052042 2.927722 3.280474 3.798671 16 H 4.280408 3.692511 3.691349 4.400524 4.348239 11 12 13 14 15 11 C 0.000000 12 H 1.099577 0.000000 13 H 1.099816 1.854009 0.000000 14 C 2.140863 2.409248 2.425632 0.000000 15 H 2.391623 3.052424 2.364911 1.101583 0.000000 16 H 2.594122 2.557448 2.628861 1.098290 1.856350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294037 0.634186 0.289714 2 1 0 1.905468 1.126670 1.063142 3 6 0 1.222231 -0.756088 0.288797 4 6 0 0.314910 -1.417774 -0.514112 5 1 0 0.144053 -2.495243 -0.383962 6 1 0 1.777968 -1.312211 1.061006 7 1 0 0.065015 -1.017205 -1.507349 8 6 0 -1.496416 -0.626083 0.245425 9 1 0 -2.083611 -1.148775 -0.525281 10 1 0 -1.348985 -1.186252 1.180533 11 6 0 -1.433580 0.755066 0.253059 12 1 0 -1.238852 1.292594 1.192322 13 1 0 -1.962956 1.339263 -0.513799 14 6 0 0.462098 1.392173 -0.511007 15 1 0 0.160917 1.032595 -1.507741 16 1 0 0.401297 2.479692 -0.370128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4056226 3.8205642 2.4477873 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 142.1587995101 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.001702 0.000438 0.013876 Ang= -1.60 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(RAM1) = 0.111918579747 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0052 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 -0.007600189 0.000469342 0.000931978 2 1 -0.000307095 -0.000021869 0.000028567 3 6 0.006421616 0.001905185 0.001297741 4 6 0.002142544 -0.000630064 -0.001687034 5 1 -0.000081764 -0.000290666 -0.000165636 6 1 0.000127789 0.000000896 -0.000035934 7 1 0.001153231 -0.002265777 0.000654429 8 6 -0.001673315 0.000199423 0.000713097 9 1 -0.000351742 0.000932817 -0.001227719 10 1 0.000030536 -0.000187232 0.000371257 11 6 0.000997945 0.000209712 0.000229537 12 1 0.000106308 0.000387671 -0.000357631 13 1 0.000284557 0.000390057 -0.001482217 14 6 -0.000283820 -0.000367862 -0.000954202 15 1 -0.000985742 -0.000472232 0.001533454 16 1 0.000019141 -0.000259399 0.000150314 ------------------------------------------------------------------- Cartesian Forces: Max 0.007600189 RMS 0.001676792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008419530 RMS 0.001332387 Search for a saddle point. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15445 -0.00333 0.01020 0.01862 0.02017 Eigenvalues --- 0.02338 0.02647 0.02932 0.03215 0.03539 Eigenvalues --- 0.03932 0.04945 0.05043 0.07322 0.08945 Eigenvalues --- 0.09663 0.10167 0.10369 0.10523 0.11029 Eigenvalues --- 0.11108 0.12958 0.13894 0.15087 0.17009 Eigenvalues --- 0.18796 0.19583 0.30111 0.36172 0.38807 Eigenvalues --- 0.39170 0.40347 0.41053 0.41078 0.42087 Eigenvalues --- 0.42198 0.42608 0.47735 0.52774 0.70684 Eigenvalues --- 0.73808 0.95765 Eigenvectors required to have negative eigenvalues: A22 D15 D21 D10 R2 1 -0.28860 -0.27950 0.27852 0.25307 -0.24744 R11 A10 D18 D7 D23 1 0.22783 -0.21599 -0.21148 -0.20815 0.19823 RFO step: Lambda0=1.494471747D-05 Lambda=-3.52403533D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.03461386 RMS(Int)= 0.00136094 Iteration 2 RMS(Cart)= 0.00147380 RMS(Int)= 0.00022169 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00022169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08263 0.00013 0.00000 0.00061 0.00061 2.08324 R2 2.63074 0.00842 0.00000 -0.01015 -0.01042 2.62032 R3 2.61016 0.00049 0.00000 0.00271 0.00247 2.61263 R4 2.60873 0.00277 0.00000 -0.00232 -0.00235 2.60638 R5 2.08249 0.00006 0.00000 0.00080 0.00080 2.08330 R6 2.07618 -0.00011 0.00000 0.00066 0.00066 2.07684 R7 2.07820 0.00085 0.00000 -0.00499 -0.00480 2.07340 R8 4.47125 -0.00088 0.00000 -0.20865 -0.20862 4.26263 R9 2.08041 0.00076 0.00000 -0.00176 -0.00173 2.07868 R10 2.07866 0.00009 0.00000 -0.00160 -0.00160 2.07706 R11 2.61273 -0.00065 0.00000 0.00076 0.00103 2.61376 R12 2.07790 0.00002 0.00000 -0.00181 -0.00181 2.07609 R13 2.07835 0.00064 0.00000 -0.00465 -0.00441 2.07394 R14 4.46903 -0.00168 0.00000 -0.18769 -0.18776 4.28127 R15 2.08169 -0.00047 0.00000 0.00145 0.00144 2.08313 R16 2.07547 0.00000 0.00000 0.00051 0.00051 2.07597 A1 2.06616 0.00032 0.00000 -0.00387 -0.00356 2.06260 A2 2.08952 -0.00023 0.00000 -0.00594 -0.00565 2.08387 A3 2.11366 -0.00009 0.00000 0.01088 0.01023 2.12389 A4 2.10943 0.00004 0.00000 0.00532 0.00489 2.11432 A5 2.06860 0.00006 0.00000 -0.00078 -0.00058 2.06802 A6 2.09107 -0.00014 0.00000 -0.00371 -0.00349 2.08758 A7 2.09830 0.00014 0.00000 -0.00508 -0.00510 2.09320 A8 2.09446 0.00171 0.00000 0.00348 0.00349 2.09794 A9 2.01403 -0.00130 0.00000 -0.00028 -0.00031 2.01372 A10 1.38089 -0.00071 0.00000 0.05188 0.05219 1.43307 A11 2.00958 -0.00035 0.00000 0.01449 0.01458 2.02416 A12 2.09716 0.00064 0.00000 -0.01314 -0.01333 2.08383 A13 2.09201 -0.00037 0.00000 0.00483 0.00476 2.09677 A14 1.34879 0.00204 0.00000 0.03842 0.03876 1.38755 A15 2.09567 -0.00043 0.00000 0.00860 0.00845 2.10411 A16 2.10006 0.00015 0.00000 -0.01357 -0.01356 2.08650 A17 2.00554 0.00020 0.00000 0.01281 0.01273 2.01827 A18 1.36116 0.00078 0.00000 0.04724 0.04774 1.40890 A19 2.10608 0.00034 0.00000 0.02202 0.02175 2.12783 A20 2.09714 0.00024 0.00000 -0.00521 -0.00515 2.09199 A21 2.00881 -0.00037 0.00000 -0.00928 -0.00928 1.99953 A22 1.39279 -0.00107 0.00000 0.05409 0.05386 1.44665 D1 2.96265 -0.00025 0.00000 -0.01442 -0.01440 2.94825 D2 0.00093 0.00004 0.00000 -0.01927 -0.01925 -0.01832 D3 -0.00040 -0.00025 0.00000 -0.02053 -0.02045 -0.02085 D4 -2.96211 0.00005 0.00000 -0.02539 -0.02530 -2.98741 D5 2.71379 0.00016 0.00000 0.02298 0.02309 2.73688 D6 -0.01219 -0.00033 0.00000 0.00423 0.00420 -0.00799 D7 -0.60871 0.00021 0.00000 0.02942 0.02945 -0.57926 D8 2.94849 -0.00028 0.00000 0.01067 0.01056 2.95906 D9 -2.95704 0.00095 0.00000 -0.00677 -0.00675 -2.96379 D10 0.61319 -0.00022 0.00000 -0.00167 -0.00158 0.61161 D11 0.00238 0.00067 0.00000 -0.00153 -0.00153 0.00084 D12 -2.71058 -0.00049 0.00000 0.00356 0.00364 -2.70694 D13 -2.16554 0.00299 0.00000 -0.00644 -0.00652 -2.17205 D14 1.38490 0.00158 0.00000 -0.00039 -0.00038 1.38452 D15 0.86397 0.00031 0.00000 -0.01960 -0.01897 0.84500 D16 -1.98204 0.00007 0.00000 -0.00068 -0.00035 -1.98239 D17 1.58988 0.00040 0.00000 -0.01710 -0.01656 1.57332 D18 2.68867 -0.00006 0.00000 0.02613 0.02594 2.71461 D19 -0.00775 0.00009 0.00000 0.00277 0.00282 -0.00493 D20 -0.00237 0.00026 0.00000 0.00688 0.00692 0.00456 D21 -2.69878 0.00041 0.00000 -0.01648 -0.01620 -2.71498 D22 -1.58741 -0.00107 0.00000 0.01731 0.01689 -1.57052 D23 1.97759 -0.00077 0.00000 -0.00432 -0.00451 1.97308 D24 -0.86289 0.00021 0.00000 0.02115 0.02100 -0.84189 D25 2.14353 -0.00079 0.00000 -0.02248 -0.02274 2.12078 D26 -1.39381 -0.00019 0.00000 -0.00418 -0.00433 -1.39814 Item Value Threshold Converged? Maximum Force 0.008420 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.110394 0.001800 NO RMS Displacement 0.034650 0.001200 NO Predicted change in Energy=-5.123120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446101 2.930905 2.140384 2 1 0 -2.963757 3.891137 2.299366 3 6 0 -1.059670 2.923136 2.161297 4 6 0 -0.353470 1.738936 2.196586 5 1 0 0.729881 1.751807 2.381040 6 1 0 -0.530770 3.877623 2.318069 7 1 0 -0.729472 0.855984 1.664739 8 6 0 -1.088188 0.860846 3.959329 9 1 0 -0.553582 -0.068824 3.714598 10 1 0 -0.535042 1.587547 4.570905 11 6 0 -2.471260 0.871261 3.949868 12 1 0 -3.028379 1.605597 4.547640 13 1 0 -3.017660 -0.045537 3.694142 14 6 0 -3.178881 1.758582 2.129359 15 1 0 -2.816121 0.849324 1.622588 16 1 0 -4.265730 1.791387 2.285922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102401 0.000000 3 C 1.386611 2.140476 0.000000 4 C 2.408953 3.384690 1.379236 0.000000 5 H 3.396330 4.269235 2.150068 1.099018 0.000000 6 H 2.143908 2.433096 1.102433 2.149459 2.472307 7 H 2.734658 3.821902 2.151446 1.097198 1.856152 8 C 3.072073 3.931399 2.736196 2.101931 2.567135 9 H 3.880484 4.846970 3.408914 2.369051 2.596219 10 H 3.371082 4.045377 2.804504 2.386059 2.534269 11 C 2.741715 3.476544 3.066230 2.883035 3.672042 12 H 2.808980 3.206650 3.362493 3.563758 4.340513 13 H 3.405885 4.176806 3.872513 3.539057 4.358756 14 C 1.382545 2.150110 2.418318 2.826278 3.916862 15 H 2.176696 3.119687 2.770564 2.680584 3.736825 16 H 2.151913 2.470681 3.402236 3.913631 4.996674 6 7 8 9 10 6 H 0.000000 7 H 3.097843 0.000000 8 C 3.479280 2.322465 0.000000 9 H 4.186318 2.255688 1.099993 0.000000 10 H 3.212435 3.003130 1.099131 1.864717 0.000000 11 C 3.932745 2.873303 1.383144 2.148628 2.155852 12 H 4.046126 3.762713 2.159885 3.101977 2.493511 13 H 4.844521 3.188576 2.148190 2.464273 3.098237 14 C 3.396828 2.651444 2.919883 3.569957 3.602817 15 H 3.857087 2.087085 2.906242 3.215367 3.800114 16 H 4.278240 3.710252 3.709848 4.391075 4.379582 11 12 13 14 15 11 C 0.000000 12 H 1.098619 0.000000 13 H 1.097482 1.858714 0.000000 14 C 2.145301 2.427785 2.393613 0.000000 15 H 2.352794 3.028685 2.265553 1.102343 0.000000 16 H 2.614473 2.584748 2.629648 1.098558 1.851718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316110 0.600948 0.278946 2 1 0 1.955509 1.073051 1.042868 3 6 0 1.217088 -0.782104 0.271652 4 6 0 0.270930 -1.425410 -0.498565 5 1 0 0.095949 -2.502297 -0.366137 6 1 0 1.793788 -1.354524 1.016709 7 1 0 -0.011970 -1.019986 -1.478076 8 6 0 -1.512671 -0.596696 0.243134 9 1 0 -2.073286 -1.089731 -0.564710 10 1 0 -1.409308 -1.168681 1.176000 11 6 0 -1.419480 0.783193 0.260696 12 1 0 -1.237723 1.318778 1.202543 13 1 0 -1.901339 1.368331 -0.532962 14 6 0 0.491921 1.392215 -0.499539 15 1 0 0.130484 1.062211 -1.487274 16 1 0 0.474513 2.479978 -0.346905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4179911 3.8167305 2.4328615 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 142.1640748731 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.001676 -0.002284 0.011090 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(RAM1) = 0.112194651590 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0052 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 -0.014632605 -0.001821773 0.000009033 2 1 -0.000709613 0.000104149 -0.000267322 3 6 0.010921209 0.003206663 0.002057940 4 6 0.003705143 -0.000781687 -0.002714150 5 1 -0.000113361 -0.000638500 0.000283790 6 1 0.000198053 0.000072904 0.000351765 7 1 0.000653224 -0.002972610 -0.002607527 8 6 -0.003267482 0.001194670 0.001105333 9 1 0.000961553 -0.000396347 0.001268580 10 1 0.000242514 -0.000383940 0.000574633 11 6 0.002491852 0.001029849 0.000186015 12 1 0.000142337 0.000368977 -0.000501965 13 1 -0.001595042 -0.001327221 0.000233794 14 6 0.000977101 0.000623547 -0.000158128 15 1 -0.000090503 0.001960776 -0.000516863 16 1 0.000115621 -0.000239457 0.000695072 ------------------------------------------------------------------- Cartesian Forces: Max 0.014632605 RMS 0.002975295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014077406 RMS 0.002201536 Search for a saddle point. Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15322 0.00943 0.01154 0.01835 0.01975 Eigenvalues --- 0.02316 0.02628 0.03091 0.03264 0.03687 Eigenvalues --- 0.03874 0.04945 0.05192 0.08324 0.09024 Eigenvalues --- 0.10059 0.10194 0.10425 0.10576 0.11041 Eigenvalues --- 0.11348 0.13106 0.13958 0.15105 0.17123 Eigenvalues --- 0.18958 0.19707 0.31185 0.36383 0.38805 Eigenvalues --- 0.39192 0.40410 0.41058 0.41099 0.42098 Eigenvalues --- 0.42235 0.42618 0.47874 0.53729 0.71717 Eigenvalues --- 0.73908 0.95945 Eigenvectors required to have negative eigenvalues: A22 D21 D15 D10 R2 1 -0.29946 0.28244 -0.27366 0.25182 -0.24017 A10 R11 D18 D7 D23 1 -0.22806 0.22668 -0.21757 -0.21456 0.19790 RFO step: Lambda0=6.823152284D-05 Lambda=-1.15472796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02673830 RMS(Int)= 0.00039742 Iteration 2 RMS(Cart)= 0.00053742 RMS(Int)= 0.00011581 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08324 0.00039 0.00000 -0.00102 -0.00102 2.08222 R2 2.62032 0.01408 0.00000 0.02191 0.02189 2.64221 R3 2.61263 -0.00254 0.00000 -0.00139 -0.00152 2.61111 R4 2.60638 0.00468 0.00000 0.00579 0.00590 2.61227 R5 2.08330 0.00021 0.00000 -0.00119 -0.00119 2.08211 R6 2.07684 -0.00007 0.00000 0.00019 0.00019 2.07703 R7 2.07340 0.00219 0.00000 0.00722 0.00730 2.08070 R8 4.26263 0.00184 0.00000 0.09761 0.09774 4.36038 R9 2.07868 0.00222 0.00000 0.00052 0.00043 2.07912 R10 2.07706 0.00019 0.00000 0.00088 0.00088 2.07794 R11 2.61376 -0.00077 0.00000 -0.00027 -0.00025 2.61352 R12 2.07609 -0.00010 0.00000 0.00181 0.00181 2.07790 R13 2.07394 0.00196 0.00000 0.00536 0.00546 2.07940 R14 4.28127 0.00044 0.00000 0.08990 0.08976 4.37103 R15 2.08313 -0.00141 0.00000 -0.00400 -0.00406 2.07907 R16 2.07597 -0.00002 0.00000 0.00040 0.00040 2.07637 A1 2.06260 0.00092 0.00000 0.00352 0.00357 2.06617 A2 2.08387 -0.00028 0.00000 0.00409 0.00415 2.08803 A3 2.12389 -0.00067 0.00000 -0.00870 -0.00883 2.11506 A4 2.11432 -0.00026 0.00000 0.00148 0.00159 2.11591 A5 2.06802 0.00019 0.00000 -0.00209 -0.00213 2.06589 A6 2.08758 0.00000 0.00000 0.00025 0.00018 2.08775 A7 2.09320 0.00034 0.00000 0.00054 0.00034 2.09354 A8 2.09794 0.00251 0.00000 0.02172 0.02179 2.11973 A9 2.01372 -0.00188 0.00000 -0.01373 -0.01387 1.99985 A10 1.43307 -0.00209 0.00000 -0.02945 -0.02935 1.40372 A11 2.02416 -0.00099 0.00000 -0.01005 -0.00995 2.01421 A12 2.08383 0.00125 0.00000 0.00859 0.00847 2.09230 A13 2.09677 -0.00035 0.00000 -0.00170 -0.00172 2.09506 A14 1.38755 0.00283 0.00000 -0.00290 -0.00276 1.38479 A15 2.10411 -0.00070 0.00000 -0.00918 -0.00927 2.09484 A16 2.08650 0.00061 0.00000 0.00660 0.00662 2.09312 A17 2.01827 0.00006 0.00000 -0.00518 -0.00533 2.01294 A18 1.40890 0.00011 0.00000 -0.02682 -0.02673 1.38217 A19 2.12783 -0.00045 0.00000 -0.01401 -0.01424 2.11358 A20 2.09199 0.00032 0.00000 0.00222 0.00227 2.09426 A21 1.99953 0.00022 0.00000 0.00550 0.00551 2.00505 A22 1.44665 -0.00186 0.00000 -0.04222 -0.04242 1.40423 D1 2.94825 -0.00009 0.00000 0.01505 0.01503 2.96328 D2 -0.01832 0.00035 0.00000 0.01742 0.01737 -0.00095 D3 -0.02085 0.00012 0.00000 0.02185 0.02180 0.00095 D4 -2.98741 0.00056 0.00000 0.02422 0.02413 -2.96328 D5 2.73688 0.00003 0.00000 -0.02243 -0.02244 2.71444 D6 -0.00799 -0.00030 0.00000 -0.00500 -0.00505 -0.01304 D7 -0.57926 -0.00007 0.00000 -0.02938 -0.02937 -0.60862 D8 2.95906 -0.00040 0.00000 -0.01195 -0.01198 2.94708 D9 -2.96379 0.00162 0.00000 0.01264 0.01257 -2.95122 D10 0.61161 -0.00047 0.00000 -0.00643 -0.00657 0.60504 D11 0.00084 0.00119 0.00000 0.01002 0.00998 0.01083 D12 -2.70694 -0.00089 0.00000 -0.00906 -0.00916 -2.71610 D13 -2.17205 0.00422 0.00000 0.02959 0.02926 -2.14279 D14 1.38452 0.00176 0.00000 0.00845 0.00827 1.39280 D15 0.84500 0.00076 0.00000 0.00068 0.00089 0.84589 D16 -1.98239 -0.00042 0.00000 0.00053 0.00076 -1.98163 D17 1.57332 -0.00009 0.00000 0.00899 0.00927 1.58260 D18 2.71461 -0.00024 0.00000 -0.01885 -0.01881 2.69580 D19 -0.00493 -0.00019 0.00000 0.00332 0.00340 -0.00153 D20 0.00456 0.00023 0.00000 -0.00819 -0.00810 -0.00354 D21 -2.71498 0.00028 0.00000 0.01398 0.01411 -2.70087 D22 -1.57052 -0.00148 0.00000 -0.01368 -0.01367 -1.58419 D23 1.97308 -0.00125 0.00000 0.00855 0.00864 1.98173 D24 -0.84189 -0.00085 0.00000 -0.00336 -0.00317 -0.84506 D25 2.12078 0.00024 0.00000 0.02294 0.02283 2.14361 D26 -1.39814 0.00059 0.00000 0.00596 0.00587 -1.39227 Item Value Threshold Converged? Maximum Force 0.014077 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.078850 0.001800 NO RMS Displacement 0.026966 0.001200 NO Predicted change in Energy=-5.598075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451991 2.926087 2.153534 2 1 0 -2.970858 3.882467 2.327366 3 6 0 -1.053947 2.915575 2.171385 4 6 0 -0.346004 1.728257 2.169881 5 1 0 0.735810 1.734165 2.364042 6 1 0 -0.525650 3.864343 2.357699 7 1 0 -0.708405 0.843987 1.623014 8 6 0 -1.096735 0.876127 3.956212 9 1 0 -0.549509 -0.054125 3.742517 10 1 0 -0.551012 1.616734 4.558542 11 6 0 -2.479625 0.881563 3.938609 12 1 0 -3.034494 1.624464 4.529619 13 1 0 -3.029365 -0.043729 3.709608 14 6 0 -3.176126 1.749445 2.134871 15 1 0 -2.808848 0.864662 1.593856 16 1 0 -4.261444 1.769686 2.305075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101864 0.000000 3 C 1.398197 2.152617 0.000000 4 C 2.422858 3.399306 1.382356 0.000000 5 H 3.409848 4.284383 2.153155 1.099116 0.000000 6 H 2.152393 2.445463 1.101804 2.151839 2.475678 7 H 2.767071 3.853202 2.170619 1.101060 1.851297 8 C 3.047738 3.899174 2.710496 2.116767 2.574773 9 H 3.876335 4.833461 3.397357 2.385684 2.598119 10 H 3.333495 3.995916 2.763774 2.400035 2.546670 11 C 2.714284 3.441343 3.048416 2.897866 3.680382 12 H 2.771157 3.154766 3.339281 3.578702 4.349362 13 H 3.402137 4.162815 3.876323 3.565265 4.375842 14 C 1.381741 2.151505 2.421742 2.830417 3.918673 15 H 2.165655 3.109893 2.760337 2.672676 3.730124 16 H 2.152754 2.475874 3.408660 3.917991 4.997728 6 7 8 9 10 6 H 0.000000 7 H 3.113794 0.000000 8 C 3.436688 2.365512 0.000000 9 H 4.156043 2.307412 1.100223 0.000000 10 H 3.145807 3.039612 1.099598 1.859481 0.000000 11 C 3.900548 2.915581 1.383013 2.153906 2.155074 12 H 4.003572 3.803707 2.154928 3.100377 2.483662 13 H 4.834178 3.244806 2.154532 2.480096 3.101622 14 C 3.398156 2.677965 2.898937 3.568824 3.575334 15 H 3.846366 2.100747 2.917566 3.250466 3.801684 16 H 4.283283 3.734462 3.679685 4.378468 4.343825 11 12 13 14 15 11 C 0.000000 12 H 1.099579 0.000000 13 H 1.100373 1.858847 0.000000 14 C 2.119387 2.402186 2.390985 0.000000 15 H 2.367814 3.040875 2.313052 1.100196 0.000000 16 H 2.575281 2.544621 2.603691 1.098769 1.853358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259529 0.694635 0.285094 2 1 0 1.851014 1.215625 1.055041 3 6 0 1.253066 -0.703547 0.284979 4 6 0 0.376391 -1.416210 -0.511551 5 1 0 0.261533 -2.499832 -0.367936 6 1 0 1.840500 -1.229815 1.054352 7 1 0 0.079114 -1.052055 -1.507217 8 6 0 -1.457197 -0.686355 0.253936 9 1 0 -2.002357 -1.235208 -0.528401 10 1 0 -1.302192 -1.234940 1.194224 11 6 0 -1.454537 0.696652 0.250780 12 1 0 -1.300723 1.248717 1.189203 13 1 0 -1.996209 1.244872 -0.534629 14 6 0 0.388652 1.414181 -0.510540 15 1 0 0.094020 1.048638 -1.505529 16 1 0 0.279873 2.497861 -0.365289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754586 3.8587866 2.4523992 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 142.1916757413 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999438 0.003380 0.001050 -0.033331 Ang= 3.84 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(RAM1) = 0.111661998425 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0052 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 0.001139722 0.000198443 0.000394488 2 1 0.000062784 0.000013186 -0.000032192 3 6 -0.000798352 -0.000488815 -0.000193058 4 6 -0.000170876 0.000192831 -0.000021646 5 1 -0.000070155 0.000095864 0.000015561 6 1 0.000005682 -0.000004600 -0.000031350 7 1 -0.000221950 0.000432673 -0.000115781 8 6 0.000046963 0.000029087 -0.000212001 9 1 0.000151164 -0.000060764 0.000278789 10 1 -0.000002629 -0.000136088 0.000141690 11 6 -0.000135373 0.000118273 -0.000209582 12 1 -0.000019371 -0.000012549 -0.000011494 13 1 -0.000026185 0.000096523 0.000125318 14 6 0.000135740 0.000034337 0.000152648 15 1 -0.000027648 -0.000438686 -0.000171563 16 1 -0.000069516 -0.000069717 -0.000109828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139722 RMS 0.000263217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001146574 RMS 0.000214036 Search for a saddle point. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15420 0.00958 0.01079 0.01902 0.02003 Eigenvalues --- 0.02269 0.02542 0.02956 0.03227 0.03689 Eigenvalues --- 0.03996 0.04892 0.05190 0.08512 0.08992 Eigenvalues --- 0.10045 0.10208 0.10395 0.10556 0.11042 Eigenvalues --- 0.11342 0.13061 0.13948 0.15101 0.17041 Eigenvalues --- 0.18929 0.19661 0.31425 0.36432 0.38803 Eigenvalues --- 0.39232 0.40385 0.41056 0.41091 0.42098 Eigenvalues --- 0.42238 0.42599 0.47808 0.54399 0.71867 Eigenvalues --- 0.73949 0.95933 Eigenvectors required to have negative eigenvalues: A22 D21 D15 D10 R2 1 0.30629 -0.28518 0.26982 -0.24716 0.24083 A10 R11 D18 D7 D23 1 0.23020 -0.22604 0.21776 0.21674 -0.20034 RFO step: Lambda0=1.408795982D-06 Lambda=-1.87397506D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00445350 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08222 -0.00002 0.00000 -0.00004 -0.00004 2.08218 R2 2.64221 -0.00115 0.00000 -0.00159 -0.00159 2.64062 R3 2.61111 0.00028 0.00000 0.00051 0.00051 2.61163 R4 2.61227 -0.00067 0.00000 -0.00169 -0.00169 2.61058 R5 2.08211 -0.00001 0.00000 0.00006 0.00006 2.08217 R6 2.07703 -0.00007 0.00000 -0.00029 -0.00029 2.07673 R7 2.08070 -0.00024 0.00000 -0.00100 -0.00100 2.07970 R8 4.36038 0.00026 0.00000 0.01548 0.01548 4.37585 R9 2.07912 -0.00007 0.00000 0.00008 0.00008 2.07920 R10 2.07794 -0.00002 0.00000 0.00013 0.00013 2.07807 R11 2.61352 0.00008 0.00000 -0.00050 -0.00049 2.61302 R12 2.07790 0.00000 0.00000 0.00017 0.00017 2.07807 R13 2.07940 -0.00001 0.00000 -0.00033 -0.00033 2.07907 R14 4.37103 -0.00016 0.00000 0.01234 0.01234 4.38338 R15 2.07907 0.00030 0.00000 0.00202 0.00202 2.08109 R16 2.07637 0.00005 0.00000 0.00025 0.00025 2.07663 A1 2.06617 -0.00006 0.00000 0.00007 0.00007 2.06624 A2 2.08803 0.00006 0.00000 0.00002 0.00002 2.08805 A3 2.11506 0.00002 0.00000 0.00038 0.00037 2.11543 A4 2.11591 -0.00006 0.00000 -0.00155 -0.00156 2.11435 A5 2.06589 0.00005 0.00000 0.00093 0.00093 2.06682 A6 2.08775 0.00001 0.00000 0.00066 0.00067 2.08842 A7 2.09354 -0.00004 0.00000 0.00131 0.00131 2.09485 A8 2.11973 -0.00016 0.00000 -0.00331 -0.00331 2.11641 A9 1.99985 0.00019 0.00000 0.00273 0.00273 2.00258 A10 1.40372 -0.00010 0.00000 -0.00430 -0.00431 1.39942 A11 2.01421 -0.00006 0.00000 -0.00357 -0.00357 2.01063 A12 2.09230 0.00008 0.00000 0.00386 0.00386 2.09616 A13 2.09506 -0.00002 0.00000 -0.00086 -0.00086 2.09420 A14 1.38479 -0.00038 0.00000 -0.00411 -0.00411 1.38068 A15 2.09484 0.00007 0.00000 -0.00023 -0.00023 2.09461 A16 2.09312 -0.00002 0.00000 0.00203 0.00203 2.09514 A17 2.01294 -0.00008 0.00000 -0.00276 -0.00276 2.01018 A18 1.38217 -0.00005 0.00000 -0.00069 -0.00069 1.38149 A19 2.11358 0.00026 0.00000 0.00418 0.00418 2.11776 A20 2.09426 -0.00003 0.00000 -0.00033 -0.00033 2.09393 A21 2.00505 -0.00022 0.00000 -0.00355 -0.00355 2.00150 A22 1.40423 -0.00046 0.00000 -0.00406 -0.00406 1.40018 D1 2.96328 0.00002 0.00000 0.00301 0.00301 2.96630 D2 -0.00095 0.00001 0.00000 0.00265 0.00265 0.00170 D3 0.00095 -0.00012 0.00000 0.00002 0.00002 0.00097 D4 -2.96328 -0.00013 0.00000 -0.00034 -0.00034 -2.96362 D5 2.71444 -0.00002 0.00000 -0.00038 -0.00037 2.71407 D6 -0.01304 0.00000 0.00000 -0.00039 -0.00039 -0.01344 D7 -0.60862 0.00011 0.00000 0.00266 0.00266 -0.60596 D8 2.94708 0.00013 0.00000 0.00264 0.00264 2.94972 D9 -2.95122 -0.00004 0.00000 -0.00107 -0.00107 -2.95229 D10 0.60504 -0.00006 0.00000 -0.00376 -0.00376 0.60127 D11 0.01083 -0.00003 0.00000 -0.00068 -0.00068 0.01014 D12 -2.71610 -0.00004 0.00000 -0.00338 -0.00338 -2.71948 D13 -2.14279 -0.00008 0.00000 -0.00026 -0.00026 -2.14305 D14 1.39280 -0.00005 0.00000 -0.00260 -0.00260 1.39020 D15 0.84589 0.00007 0.00000 0.00577 0.00577 0.85166 D16 -1.98163 -0.00005 0.00000 -0.00344 -0.00344 -1.98507 D17 1.58260 -0.00005 0.00000 -0.00174 -0.00174 1.58086 D18 2.69580 0.00009 0.00000 -0.00047 -0.00047 2.69533 D19 -0.00153 0.00018 0.00000 0.00266 0.00266 0.00113 D20 -0.00354 0.00010 0.00000 0.00189 0.00188 -0.00166 D21 -2.70087 0.00019 0.00000 0.00502 0.00502 -2.69585 D22 -1.58419 0.00013 0.00000 -0.00059 -0.00060 -1.58479 D23 1.98173 0.00018 0.00000 0.00185 0.00185 1.98358 D24 -0.84506 0.00012 0.00000 -0.00178 -0.00178 -0.84684 D25 2.14361 -0.00001 0.00000 -0.00350 -0.00350 2.14011 D26 -1.39227 0.00001 0.00000 -0.00288 -0.00288 -1.39515 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.012710 0.001800 NO RMS Displacement 0.004460 0.001200 NO Predicted change in Energy=-8.675808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451273 2.924811 2.155343 2 1 0 -2.971175 3.880453 2.330017 3 6 0 -1.054074 2.915544 2.174080 4 6 0 -0.347314 1.728579 2.167964 5 1 0 0.734434 1.731673 2.361678 6 1 0 -0.525877 3.863615 2.364370 7 1 0 -0.714407 0.848128 1.619130 8 6 0 -1.095843 0.876038 3.956521 9 1 0 -0.546544 -0.053611 3.745324 10 1 0 -0.549573 1.616053 4.559208 11 6 0 -2.478464 0.883810 3.939119 12 1 0 -3.031793 1.628841 4.529052 13 1 0 -3.031701 -0.040378 3.714981 14 6 0 -3.174868 1.747617 2.131199 15 1 0 -2.808923 0.861373 1.589497 16 1 0 -4.260809 1.767165 2.298349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101844 0.000000 3 C 1.397355 2.151892 0.000000 4 C 2.420283 3.397273 1.381461 0.000000 5 H 3.408061 4.283665 2.153022 1.098960 0.000000 6 H 2.152254 2.445597 1.101836 2.151474 2.476604 7 H 2.759862 3.846213 2.167384 1.100531 1.852341 8 C 3.046129 3.897293 2.708953 2.118032 2.574014 9 H 3.876471 4.833092 3.397392 2.388296 2.596655 10 H 3.332848 3.995116 2.762613 2.402420 2.547779 11 C 2.710771 3.436836 3.045027 2.896968 3.678301 12 H 2.766050 3.147886 3.333597 3.576466 4.346556 13 H 3.400252 4.158690 3.875933 3.567689 4.376684 14 C 1.382012 2.151746 2.421500 2.827857 3.916122 15 H 2.169302 3.112803 2.764209 2.673235 3.729485 16 H 2.152908 2.475913 3.408426 3.915856 4.995770 6 7 8 9 10 6 H 0.000000 7 H 3.111927 0.000000 8 C 3.432991 2.368474 0.000000 9 H 4.153567 2.315601 1.100264 0.000000 10 H 3.141562 3.043179 1.099666 1.857470 0.000000 11 C 3.895083 2.914707 1.382752 2.156067 2.154370 12 H 3.994957 3.800978 2.154624 3.101828 2.482436 13 H 4.831611 3.248367 2.155390 2.485377 3.101200 14 C 3.398378 2.669300 2.900654 3.571821 3.578367 15 H 3.850479 2.094767 2.921927 3.256246 3.807018 16 H 4.283594 3.725981 3.682479 4.382320 4.348286 11 12 13 14 15 11 C 0.000000 12 H 1.099666 0.000000 13 H 1.100196 1.857149 0.000000 14 C 2.121253 2.405052 2.392862 0.000000 15 H 2.372852 3.046254 2.319583 1.101265 0.000000 16 H 2.578604 2.550618 2.604759 1.098904 1.852270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261766 0.685318 0.287824 2 1 0 1.854812 1.202430 1.059156 3 6 0 1.246176 -0.711950 0.287567 4 6 0 0.368904 -1.416528 -0.513930 5 1 0 0.244764 -2.499440 -0.373915 6 1 0 1.826022 -1.242998 1.059453 7 1 0 0.079325 -1.044519 -1.508376 8 6 0 -1.462320 -0.677383 0.251798 9 1 0 -2.011545 -1.223715 -0.529518 10 1 0 -1.312731 -1.228642 1.191479 11 6 0 -1.448694 0.705302 0.251966 12 1 0 -1.289859 1.253689 1.191812 13 1 0 -1.988225 1.261552 -0.529009 14 6 0 0.399897 1.411158 -0.512361 15 1 0 0.103247 1.050111 -1.509571 16 1 0 0.299819 2.496024 -0.368694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753487 3.8597731 2.4556350 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 142.2043790916 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000481 0.000552 0.003346 Ang= -0.39 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(RAM1) = 0.111658287090 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0052 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 -0.000381870 -0.000174524 -0.000098115 2 1 -0.000019953 -0.000012542 0.000066935 3 6 -0.000043720 0.000291591 -0.000122479 4 6 0.000474715 -0.000203919 0.000137714 5 1 -0.000005911 0.000039110 -0.000063113 6 1 -0.000022576 0.000017727 -0.000042035 7 1 -0.000034514 -0.000120351 -0.000135743 8 6 0.000094448 -0.000043089 0.000068890 9 1 -0.000173798 -0.000079921 0.000027038 10 1 -0.000007296 0.000056961 0.000005226 11 6 -0.000185894 -0.000214779 0.000101495 12 1 0.000041192 0.000121215 -0.000133244 13 1 0.000074579 -0.000010330 -0.000164893 14 6 0.000141849 0.000001873 -0.000023137 15 1 0.000044907 0.000325103 0.000355549 16 1 0.000003843 0.000005875 0.000019912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474715 RMS 0.000150722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476499 RMS 0.000134950 Search for a saddle point. Step number 17 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15565 0.00312 0.01124 0.01903 0.01949 Eigenvalues --- 0.02296 0.02596 0.03097 0.03269 0.03792 Eigenvalues --- 0.04145 0.04995 0.05203 0.08952 0.09470 Eigenvalues --- 0.10055 0.10204 0.10523 0.10618 0.11114 Eigenvalues --- 0.11376 0.13057 0.14026 0.15096 0.16944 Eigenvalues --- 0.18925 0.19570 0.31512 0.36536 0.38815 Eigenvalues --- 0.39304 0.40408 0.41057 0.41096 0.42099 Eigenvalues --- 0.42240 0.42621 0.47891 0.54758 0.72355 Eigenvalues --- 0.73992 0.96019 Eigenvectors required to have negative eigenvalues: A22 D21 D15 D10 R2 1 -0.30238 0.27855 -0.27670 0.24767 -0.24075 A10 R11 D18 D7 D23 1 -0.22616 0.22572 -0.21698 -0.21509 0.19702 RFO step: Lambda0=1.574567072D-07 Lambda=-8.78144302D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340871 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00001 0.00000 -0.00001 -0.00001 2.08217 R2 2.64062 0.00025 0.00000 0.00006 0.00006 2.64068 R3 2.61163 -0.00029 0.00000 -0.00044 -0.00044 2.61119 R4 2.61058 0.00048 0.00000 0.00137 0.00137 2.61196 R5 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08215 R6 2.07673 -0.00002 0.00000 -0.00026 -0.00026 2.07648 R7 2.07970 0.00023 0.00000 0.00082 0.00082 2.08052 R8 4.37585 0.00012 0.00000 0.01617 0.01617 4.39202 R9 2.07920 -0.00001 0.00000 -0.00081 -0.00082 2.07838 R10 2.07807 0.00004 0.00000 0.00005 0.00005 2.07812 R11 2.61302 0.00003 0.00000 0.00039 0.00039 2.61341 R12 2.07807 -0.00001 0.00000 0.00007 0.00007 2.07814 R13 2.07907 -0.00013 0.00000 0.00008 0.00009 2.07915 R14 4.38338 -0.00014 0.00000 0.01330 0.01330 4.39667 R15 2.08109 -0.00026 0.00000 -0.00141 -0.00141 2.07968 R16 2.07663 0.00000 0.00000 -0.00022 -0.00022 2.07641 A1 2.06624 0.00003 0.00000 0.00044 0.00044 2.06668 A2 2.08805 -0.00002 0.00000 0.00050 0.00050 2.08855 A3 2.11543 -0.00001 0.00000 -0.00102 -0.00102 2.11442 A4 2.11435 0.00004 0.00000 0.00115 0.00116 2.11551 A5 2.06682 -0.00005 0.00000 -0.00086 -0.00086 2.06596 A6 2.08842 0.00000 0.00000 -0.00038 -0.00038 2.08804 A7 2.09485 0.00004 0.00000 -0.00055 -0.00055 2.09430 A8 2.11641 -0.00008 0.00000 -0.00059 -0.00059 2.11582 A9 2.00258 0.00003 0.00000 -0.00005 -0.00005 2.00253 A10 1.39942 0.00029 0.00000 -0.00038 -0.00037 1.39905 A11 2.01063 0.00009 0.00000 0.00046 0.00046 2.01109 A12 2.09616 -0.00009 0.00000 -0.00170 -0.00170 2.09446 A13 2.09420 0.00000 0.00000 0.00025 0.00025 2.09444 A14 1.38068 0.00007 0.00000 -0.00390 -0.00390 1.37678 A15 2.09461 -0.00002 0.00000 -0.00066 -0.00066 2.09395 A16 2.09514 -0.00011 0.00000 -0.00158 -0.00158 2.09356 A17 2.01018 0.00015 0.00000 0.00239 0.00239 2.01257 A18 1.38149 -0.00018 0.00000 -0.00662 -0.00663 1.37486 A19 2.11776 -0.00024 0.00000 -0.00542 -0.00542 2.11234 A20 2.09393 0.00004 0.00000 0.00123 0.00123 2.09515 A21 2.00150 0.00015 0.00000 0.00315 0.00315 2.00465 A22 1.40018 0.00027 0.00000 -0.00118 -0.00118 1.39899 D1 2.96630 -0.00006 0.00000 -0.00123 -0.00123 2.96506 D2 0.00170 -0.00002 0.00000 -0.00066 -0.00066 0.00104 D3 0.00097 -0.00008 0.00000 -0.00077 -0.00077 0.00020 D4 -2.96362 -0.00004 0.00000 -0.00020 -0.00020 -2.96382 D5 2.71407 -0.00003 0.00000 -0.00053 -0.00053 2.71354 D6 -0.01344 0.00008 0.00000 0.00165 0.00165 -0.01178 D7 -0.60596 0.00000 0.00000 -0.00100 -0.00100 -0.60696 D8 2.94972 0.00010 0.00000 0.00118 0.00118 2.95090 D9 -2.95229 0.00004 0.00000 -0.00046 -0.00046 -2.95275 D10 0.60127 0.00006 0.00000 0.00291 0.00292 0.60419 D11 0.01014 0.00000 0.00000 -0.00108 -0.00108 0.00906 D12 -2.71948 0.00002 0.00000 0.00229 0.00229 -2.71718 D13 -2.14305 0.00017 0.00000 0.00136 0.00136 -2.14169 D14 1.39020 0.00018 0.00000 0.00467 0.00467 1.39487 D15 0.85166 0.00002 0.00000 -0.00086 -0.00085 0.85080 D16 -1.98507 0.00004 0.00000 0.00145 0.00145 -1.98362 D17 1.58086 0.00004 0.00000 0.00378 0.00378 1.58463 D18 2.69533 0.00008 0.00000 -0.00054 -0.00053 2.69479 D19 0.00113 -0.00003 0.00000 -0.00150 -0.00150 -0.00037 D20 -0.00166 0.00006 0.00000 0.00188 0.00188 0.00023 D21 -2.69585 -0.00004 0.00000 0.00092 0.00091 -2.69493 D22 -1.58479 -0.00010 0.00000 -0.00246 -0.00246 -1.58725 D23 1.98358 -0.00016 0.00000 -0.00270 -0.00269 1.98088 D24 -0.84684 -0.00005 0.00000 -0.00118 -0.00118 -0.84802 D25 2.14011 0.00031 0.00000 0.00362 0.00362 2.14373 D26 -1.39515 0.00019 0.00000 0.00125 0.00125 -1.39390 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.011527 0.001800 NO RMS Displacement 0.003414 0.001200 NO Predicted change in Energy=-4.314810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451469 2.925937 2.155872 2 1 0 -2.971004 3.881628 2.331328 3 6 0 -1.054220 2.915887 2.172578 4 6 0 -0.346408 1.728700 2.166819 5 1 0 0.735546 1.733292 2.358576 6 1 0 -0.526043 3.864210 2.361619 7 1 0 -0.713086 0.848212 1.616899 8 6 0 -1.097142 0.874488 3.957298 9 1 0 -0.549059 -0.056560 3.751424 10 1 0 -0.551412 1.616596 4.557944 11 6 0 -2.479963 0.881421 3.939023 12 1 0 -3.033444 1.629398 4.525148 13 1 0 -3.031070 -0.044862 3.718090 14 6 0 -3.174447 1.748606 2.133240 15 1 0 -2.804728 0.866244 1.589284 16 1 0 -4.260254 1.766514 2.300690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397386 2.152189 0.000000 4 C 2.421731 3.398627 1.382188 0.000000 5 H 3.408894 4.284227 2.153227 1.098824 0.000000 6 H 2.151733 2.445211 1.101828 2.151888 2.476374 7 H 2.762138 3.848403 2.168047 1.100964 1.852562 8 C 3.047585 3.898464 2.711895 2.121107 2.579186 9 H 3.880752 4.836508 3.403437 2.395662 2.606493 10 H 3.330847 3.992820 2.762417 2.402515 2.550901 11 C 2.713021 3.439046 3.048298 2.900112 3.682797 12 H 2.762820 3.144723 3.332712 3.576554 4.348575 13 H 3.406186 4.164617 3.881054 3.572027 4.381495 14 C 1.381781 2.151839 2.420632 2.828309 3.916511 15 H 2.165213 3.109794 2.757816 2.668467 3.725201 16 H 2.153354 2.477259 3.408244 3.916318 4.996246 6 7 8 9 10 6 H 0.000000 7 H 3.112207 0.000000 8 C 3.436682 2.371846 0.000000 9 H 4.159871 2.324158 1.099832 0.000000 10 H 3.142652 3.044060 1.099692 1.857400 0.000000 11 C 3.899107 2.918084 1.382959 2.154853 2.154729 12 H 3.995285 3.801607 2.154438 3.100527 2.482282 13 H 4.836943 3.253556 2.154646 2.482262 3.100726 14 C 3.397350 2.671257 2.899390 3.573486 3.574484 15 H 3.844049 2.091902 2.919488 3.257984 3.801764 16 H 4.283500 3.727365 3.680399 4.381917 4.344329 11 12 13 14 15 11 C 0.000000 12 H 1.099705 0.000000 13 H 1.100241 1.858627 0.000000 14 C 2.120181 2.399023 2.397672 0.000000 15 H 2.372125 3.042041 2.326620 1.100519 0.000000 16 H 2.576230 2.544028 2.607873 1.098789 1.853413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254252 0.700781 0.287419 2 1 0 1.840987 1.225614 1.058353 3 6 0 1.256187 -0.696604 0.286986 4 6 0 0.386609 -1.413773 -0.512982 5 1 0 0.277960 -2.498076 -0.371921 6 1 0 1.843790 -1.219595 1.058495 7 1 0 0.092765 -1.046986 -1.508595 8 6 0 -1.455495 -0.693446 0.253096 9 1 0 -2.003160 -1.246228 -0.524159 10 1 0 -1.295895 -1.241038 1.193305 11 6 0 -1.458490 0.689507 0.250216 12 1 0 -1.301008 1.241233 1.188379 13 1 0 -2.008735 1.236020 -0.530222 14 6 0 0.382214 1.414533 -0.512222 15 1 0 0.093834 1.044916 -1.507894 16 1 0 0.267796 2.498160 -0.370810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765688 3.8545013 2.4529525 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 142.1835759216 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000555 -0.000131 -0.005966 Ang= 0.69 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(RAM1) = 0.111661849603 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0052 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 -0.000127091 0.000110153 0.000158512 2 1 0.000023722 -0.000000085 0.000044433 3 6 0.000423096 -0.000327244 0.000065339 4 6 -0.000330759 0.000256041 -0.000127168 5 1 -0.000015225 -0.000023291 0.000099666 6 1 0.000041872 0.000007885 -0.000032296 7 1 0.000034453 0.000063490 0.000230483 8 6 -0.000170203 0.000202014 0.000125399 9 1 0.000126037 -0.000109435 -0.000308539 10 1 -0.000013109 0.000040903 -0.000057021 11 6 0.000226803 0.000124642 0.000051750 12 1 -0.000034155 -0.000084985 0.000042819 13 1 -0.000065340 0.000215673 -0.000282077 14 6 0.000024675 -0.000009907 -0.000170651 15 1 -0.000144153 -0.000421121 0.000176312 16 1 -0.000000622 -0.000044732 -0.000016961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423096 RMS 0.000164226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493111 RMS 0.000136995 Search for a saddle point. Step number 18 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15549 0.00409 0.01125 0.01865 0.01969 Eigenvalues --- 0.02272 0.02585 0.03116 0.03266 0.03796 Eigenvalues --- 0.04132 0.05005 0.05300 0.08937 0.10021 Eigenvalues --- 0.10175 0.10199 0.10554 0.10732 0.11242 Eigenvalues --- 0.11770 0.13054 0.14096 0.14994 0.16837 Eigenvalues --- 0.18922 0.19449 0.31605 0.36587 0.38820 Eigenvalues --- 0.39294 0.40399 0.41057 0.41099 0.42101 Eigenvalues --- 0.42252 0.42625 0.47838 0.55083 0.72598 Eigenvalues --- 0.74010 0.96105 Eigenvectors required to have negative eigenvalues: A22 D21 D15 D10 R2 1 0.30445 -0.27859 0.27499 -0.24940 0.24054 A10 R11 D18 D7 D23 1 0.22703 -0.22565 0.21683 0.21574 -0.19627 RFO step: Lambda0=2.843141178D-08 Lambda=-1.52460146D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00468397 RMS(Int)= 0.00001511 Iteration 2 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00009 0.00009 2.08226 R2 2.64068 0.00018 0.00000 -0.00066 -0.00066 2.64001 R3 2.61119 0.00021 0.00000 -0.00006 -0.00006 2.61113 R4 2.61196 -0.00049 0.00000 -0.00025 -0.00025 2.61170 R5 2.08215 0.00002 0.00000 0.00003 0.00003 2.08219 R6 2.07648 0.00000 0.00000 0.00036 0.00036 2.07684 R7 2.08052 -0.00016 0.00000 -0.00013 -0.00013 2.08039 R8 4.39202 -0.00023 0.00000 -0.02991 -0.02991 4.36211 R9 2.07838 0.00025 0.00000 -0.00005 -0.00005 2.07833 R10 2.07812 -0.00001 0.00000 -0.00015 -0.00015 2.07797 R11 2.61341 -0.00008 0.00000 0.00011 0.00012 2.61353 R12 2.07814 -0.00002 0.00000 -0.00028 -0.00028 2.07786 R13 2.07915 0.00013 0.00000 -0.00008 -0.00007 2.07908 R14 4.39667 -0.00031 0.00000 -0.02625 -0.02625 4.37042 R15 2.07968 0.00010 0.00000 0.00023 0.00023 2.07991 R16 2.07641 0.00000 0.00000 0.00008 0.00008 2.07649 A1 2.06668 -0.00003 0.00000 -0.00021 -0.00020 2.06647 A2 2.08855 0.00002 0.00000 -0.00062 -0.00061 2.08793 A3 2.11442 0.00001 0.00000 0.00082 0.00081 2.11523 A4 2.11551 -0.00011 0.00000 0.00029 0.00028 2.11579 A5 2.06596 0.00009 0.00000 0.00022 0.00022 2.06619 A6 2.08804 0.00002 0.00000 -0.00040 -0.00039 2.08765 A7 2.09430 0.00000 0.00000 -0.00094 -0.00094 2.09336 A8 2.11582 0.00000 0.00000 0.00320 0.00320 2.11902 A9 2.00253 0.00002 0.00000 -0.00185 -0.00185 2.00068 A10 1.39905 -0.00024 0.00000 0.00478 0.00479 1.40384 A11 2.01109 0.00004 0.00000 0.00050 0.00050 2.01159 A12 2.09446 0.00000 0.00000 -0.00027 -0.00027 2.09419 A13 2.09444 -0.00002 0.00000 0.00049 0.00049 2.09494 A14 1.37678 -0.00007 0.00000 0.00672 0.00672 1.38350 A15 2.09395 0.00003 0.00000 0.00099 0.00099 2.09494 A16 2.09356 0.00011 0.00000 -0.00109 -0.00109 2.09247 A17 2.01257 -0.00014 0.00000 0.00092 0.00092 2.01350 A18 1.37486 0.00021 0.00000 0.00769 0.00769 1.38255 A19 2.11234 0.00033 0.00000 0.00270 0.00270 2.11504 A20 2.09515 -0.00005 0.00000 -0.00079 -0.00079 2.09437 A21 2.00465 -0.00021 0.00000 -0.00088 -0.00088 2.00377 A22 1.39899 -0.00036 0.00000 0.00658 0.00658 1.40558 D1 2.96506 -0.00002 0.00000 -0.00141 -0.00141 2.96365 D2 0.00104 -0.00003 0.00000 -0.00211 -0.00211 -0.00107 D3 0.00020 0.00000 0.00000 -0.00134 -0.00133 -0.00113 D4 -2.96382 -0.00001 0.00000 -0.00203 -0.00203 -2.96585 D5 2.71354 0.00009 0.00000 0.00190 0.00191 2.71545 D6 -0.01178 -0.00005 0.00000 -0.00076 -0.00076 -0.01255 D7 -0.60696 0.00007 0.00000 0.00187 0.00187 -0.60509 D8 2.95090 -0.00008 0.00000 -0.00080 -0.00080 2.95010 D9 -2.95275 0.00004 0.00000 -0.00099 -0.00099 -2.95374 D10 0.60419 -0.00004 0.00000 -0.00170 -0.00169 0.60250 D11 0.00906 0.00005 0.00000 -0.00022 -0.00022 0.00884 D12 -2.71718 -0.00003 0.00000 -0.00093 -0.00092 -2.71811 D13 -2.14169 -0.00004 0.00000 -0.00082 -0.00082 -2.14250 D14 1.39487 -0.00010 0.00000 -0.00162 -0.00161 1.39326 D15 0.85080 -0.00005 0.00000 -0.00090 -0.00089 0.84991 D16 -1.98362 0.00008 0.00000 -0.00265 -0.00264 -1.98626 D17 1.58463 0.00002 0.00000 -0.00453 -0.00452 1.58011 D18 2.69479 0.00004 0.00000 0.00099 0.00099 2.69578 D19 -0.00037 0.00007 0.00000 -0.00134 -0.00134 -0.00171 D20 0.00023 -0.00004 0.00000 -0.00097 -0.00097 -0.00074 D21 -2.69493 0.00000 0.00000 -0.00330 -0.00330 -2.69823 D22 -1.58725 0.00014 0.00000 0.00198 0.00198 -1.58527 D23 1.98088 0.00013 0.00000 -0.00029 -0.00029 1.98059 D24 -0.84802 0.00004 0.00000 0.00425 0.00424 -0.84378 D25 2.14373 -0.00026 0.00000 -0.00254 -0.00255 2.14118 D26 -1.39390 -0.00009 0.00000 -0.00004 -0.00004 -1.39394 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.016821 0.001800 NO RMS Displacement 0.004683 0.001200 NO Predicted change in Energy=-7.621779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451193 2.926354 2.154686 2 1 0 -2.970055 3.882734 2.328678 3 6 0 -1.054299 2.915609 2.171369 4 6 0 -0.346854 1.728349 2.169140 5 1 0 0.735435 1.734371 2.360067 6 1 0 -0.525374 3.864234 2.356877 7 1 0 -0.711719 0.844071 1.624256 8 6 0 -1.096576 0.876043 3.957364 9 1 0 -0.547403 -0.052838 3.744857 10 1 0 -0.551665 1.615362 4.562035 11 6 0 -2.479459 0.881222 3.938530 12 1 0 -3.035067 1.624183 4.528732 13 1 0 -3.028126 -0.044420 3.709189 14 6 0 -3.175720 1.749976 2.134015 15 1 0 -2.808733 0.864080 1.593720 16 1 0 -4.261395 1.770382 2.302315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101886 0.000000 3 C 1.397035 2.151789 0.000000 4 C 2.421502 3.398237 1.382054 0.000000 5 H 3.408461 4.283352 2.152692 1.099017 0.000000 6 H 2.151576 2.444913 1.101845 2.151539 2.475069 7 H 2.764603 3.850943 2.169785 1.100896 1.851568 8 C 3.047690 3.899068 2.711346 2.118078 2.577664 9 H 3.876680 4.833584 3.397719 2.386573 2.599506 10 H 3.335002 3.997183 2.767412 2.404301 2.553322 11 C 2.713939 3.441131 3.048388 2.897649 3.681705 12 H 2.769956 3.153652 3.338919 3.578409 4.351084 13 H 3.402180 4.163138 3.875907 3.564222 4.375914 14 C 1.381750 2.151476 2.420852 2.829167 3.917714 15 H 2.166908 3.111022 2.760523 2.671876 3.729051 16 H 2.152880 2.475940 3.407954 3.917031 4.997293 6 7 8 9 10 6 H 0.000000 7 H 3.113332 0.000000 8 C 3.437603 2.364853 0.000000 9 H 4.155770 2.308331 1.099805 0.000000 10 H 3.149736 3.041554 1.099613 1.857603 0.000000 11 C 3.901081 2.912412 1.383021 2.154720 2.155020 12 H 4.004165 3.800329 2.154975 3.100860 2.483641 13 H 4.834262 3.240695 2.154003 2.480994 3.100820 14 C 3.397659 2.674289 2.900207 3.571135 3.577579 15 H 3.846694 2.097332 2.918636 3.252960 3.803903 16 H 4.283110 3.730685 3.681726 4.381643 4.346546 11 12 13 14 15 11 C 0.000000 12 H 1.099559 0.000000 13 H 1.100203 1.859014 0.000000 14 C 2.120328 2.402140 2.392240 0.000000 15 H 2.367878 3.040276 2.312728 1.100640 0.000000 16 H 2.577422 2.546014 2.606483 1.098831 1.853029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260348 0.691158 0.286522 2 1 0 1.852603 1.210759 1.056848 3 6 0 1.251536 -0.705848 0.285142 4 6 0 0.374111 -1.416019 -0.512263 5 1 0 0.259175 -2.499869 -0.371203 6 1 0 1.838074 -1.234109 1.053892 7 1 0 0.076541 -1.048618 -1.506466 8 6 0 -1.459540 -0.683459 0.254115 9 1 0 -2.005389 -1.232980 -0.526684 10 1 0 -1.308488 -1.231743 1.195239 11 6 0 -1.453333 0.699542 0.250112 12 1 0 -1.298047 1.251865 1.188118 13 1 0 -1.993649 1.247970 -0.535848 14 6 0 0.392752 1.413086 -0.510553 15 1 0 0.096323 1.048620 -1.505894 16 1 0 0.287607 2.497341 -0.366449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773151 3.8567358 2.4526660 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 142.1930699409 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000182 -0.000231 0.003684 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(RAM1) = 0.111658843146 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0052 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 -0.000375000 0.000085933 0.000131327 2 1 0.000013681 0.000010653 0.000008347 3 6 0.000477947 -0.000239676 -0.000059172 4 6 0.000077121 0.000091815 -0.000033500 5 1 -0.000043691 0.000005737 0.000112706 6 1 0.000034848 0.000015352 -0.000014801 7 1 -0.000142908 0.000282721 -0.000174083 8 6 -0.000147860 0.000236016 0.000096272 9 1 0.000126648 -0.000345724 0.000077230 10 1 -0.000020983 0.000073633 -0.000053397 11 6 0.000201402 0.000025478 -0.000066953 12 1 -0.000021966 -0.000027250 -0.000013937 13 1 -0.000148314 0.000066847 0.000037471 14 6 0.000030408 -0.000113752 0.000024111 15 1 -0.000050560 -0.000115063 -0.000051334 16 1 -0.000010775 -0.000052720 -0.000020285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477947 RMS 0.000141842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403587 RMS 0.000119516 Search for a saddle point. Step number 19 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15649 0.01153 0.01246 0.01790 0.01956 Eigenvalues --- 0.02323 0.02476 0.03069 0.03270 0.03775 Eigenvalues --- 0.04338 0.04909 0.05326 0.09003 0.09956 Eigenvalues --- 0.10202 0.10475 0.10703 0.10782 0.11334 Eigenvalues --- 0.11954 0.13074 0.14174 0.14889 0.16706 Eigenvalues --- 0.18926 0.19369 0.31656 0.36629 0.38816 Eigenvalues --- 0.39336 0.40420 0.41058 0.41108 0.42107 Eigenvalues --- 0.42267 0.42663 0.47977 0.56817 0.72779 Eigenvalues --- 0.74018 0.96153 Eigenvectors required to have negative eigenvalues: A22 D15 D21 D10 R2 1 -0.30354 -0.27920 0.27343 0.24956 -0.24711 A10 R11 D7 D18 D23 1 -0.22643 0.22409 -0.21928 -0.21866 0.19527 RFO step: Lambda0=6.094049709D-10 Lambda=-8.15386648D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347181 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 0.00000 0.00000 -0.00009 -0.00009 2.08218 R2 2.64001 0.00040 0.00000 0.00133 0.00132 2.64134 R3 2.61113 0.00016 0.00000 0.00026 0.00026 2.61139 R4 2.61170 -0.00030 0.00000 -0.00052 -0.00052 2.61118 R5 2.08219 0.00003 0.00000 0.00000 0.00000 2.08219 R6 2.07684 -0.00002 0.00000 -0.00025 -0.00025 2.07659 R7 2.08039 -0.00008 0.00000 -0.00046 -0.00046 2.07994 R8 4.36211 0.00016 0.00000 0.01136 0.01136 4.37347 R9 2.07833 0.00029 0.00000 0.00080 0.00080 2.07913 R10 2.07797 0.00001 0.00000 0.00004 0.00004 2.07801 R11 2.61353 -0.00004 0.00000 -0.00014 -0.00014 2.61339 R12 2.07786 -0.00001 0.00000 0.00019 0.00019 2.07805 R13 2.07908 0.00010 0.00000 0.00026 0.00026 2.07934 R14 4.37042 -0.00010 0.00000 0.00946 0.00946 4.37988 R15 2.07991 0.00002 0.00000 0.00051 0.00051 2.08042 R16 2.07649 0.00001 0.00000 0.00010 0.00010 2.07659 A1 2.06647 -0.00001 0.00000 -0.00004 -0.00004 2.06643 A2 2.08793 0.00003 0.00000 0.00040 0.00040 2.08833 A3 2.11523 -0.00001 0.00000 -0.00035 -0.00035 2.11488 A4 2.11579 -0.00010 0.00000 -0.00100 -0.00100 2.11479 A5 2.06619 0.00007 0.00000 0.00024 0.00025 2.06643 A6 2.08765 0.00003 0.00000 0.00067 0.00068 2.08833 A7 2.09336 0.00007 0.00000 0.00114 0.00114 2.09450 A8 2.11902 -0.00019 0.00000 -0.00319 -0.00319 2.11583 A9 2.00068 0.00014 0.00000 0.00233 0.00233 2.00301 A10 1.40384 -0.00021 0.00000 -0.00253 -0.00252 1.40131 A11 2.01159 0.00011 0.00000 0.00006 0.00006 2.01165 A12 2.09419 -0.00007 0.00000 0.00057 0.00058 2.09476 A13 2.09494 -0.00003 0.00000 -0.00054 -0.00054 2.09440 A14 1.38350 -0.00024 0.00000 -0.00280 -0.00280 1.38070 A15 2.09494 0.00000 0.00000 -0.00057 -0.00058 2.09436 A16 2.09247 0.00009 0.00000 0.00191 0.00191 2.09438 A17 2.01350 -0.00010 0.00000 -0.00180 -0.00180 2.01170 A18 1.38255 -0.00004 0.00000 -0.00234 -0.00235 1.38021 A19 2.11504 0.00018 0.00000 0.00082 0.00082 2.11585 A20 2.09437 -0.00001 0.00000 -0.00003 -0.00003 2.09434 A21 2.00377 -0.00014 0.00000 -0.00108 -0.00108 2.00269 A22 1.40558 -0.00039 0.00000 -0.00446 -0.00445 1.40112 D1 2.96365 -0.00002 0.00000 0.00085 0.00085 2.96450 D2 -0.00107 0.00000 0.00000 0.00130 0.00130 0.00023 D3 -0.00113 -0.00003 0.00000 0.00075 0.00075 -0.00038 D4 -2.96585 0.00000 0.00000 0.00120 0.00120 -2.96466 D5 2.71545 0.00002 0.00000 -0.00008 -0.00008 2.71537 D6 -0.01255 -0.00002 0.00000 0.00100 0.00100 -0.01155 D7 -0.60509 0.00002 0.00000 -0.00003 -0.00003 -0.60512 D8 2.95010 -0.00002 0.00000 0.00106 0.00105 2.95115 D9 -2.95374 0.00007 0.00000 0.00222 0.00222 -2.95152 D10 0.60250 0.00000 0.00000 0.00087 0.00087 0.60337 D11 0.00884 0.00005 0.00000 0.00172 0.00172 0.01056 D12 -2.71811 -0.00002 0.00000 0.00037 0.00038 -2.71773 D13 -2.14250 0.00002 0.00000 -0.00066 -0.00066 -2.14316 D14 1.39326 -0.00004 0.00000 -0.00176 -0.00176 1.39150 D15 0.84991 0.00005 0.00000 0.00025 0.00025 0.85016 D16 -1.98626 0.00015 0.00000 0.00182 0.00182 -1.98444 D17 1.58011 0.00012 0.00000 0.00173 0.00173 1.58184 D18 2.69578 0.00007 0.00000 0.00115 0.00115 2.69693 D19 -0.00171 0.00010 0.00000 0.00278 0.00277 0.00107 D20 -0.00074 -0.00001 0.00000 0.00089 0.00089 0.00014 D21 -2.69823 0.00002 0.00000 0.00251 0.00251 -2.69572 D22 -1.58527 0.00004 0.00000 0.00105 0.00105 -1.58423 D23 1.98059 0.00004 0.00000 0.00236 0.00236 1.98294 D24 -0.84378 -0.00006 0.00000 -0.00420 -0.00420 -0.84798 D25 2.14118 -0.00008 0.00000 0.00092 0.00091 2.14210 D26 -1.39394 -0.00002 0.00000 0.00009 0.00009 -1.39385 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.009575 0.001800 NO RMS Displacement 0.003478 0.001200 NO Predicted change in Energy=-4.076461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451651 2.925331 2.155297 2 1 0 -2.971528 3.880979 2.329993 3 6 0 -1.054055 2.915993 2.172771 4 6 0 -0.346712 1.728998 2.168673 5 1 0 0.735000 1.733214 2.362134 6 1 0 -0.525985 3.864601 2.360786 7 1 0 -0.713569 0.848011 1.620296 8 6 0 -1.096315 0.875108 3.956359 9 1 0 -0.548590 -0.055314 3.744671 10 1 0 -0.549707 1.614555 4.559383 11 6 0 -2.479126 0.883226 3.938910 12 1 0 -3.032031 1.629242 4.527977 13 1 0 -3.031929 -0.041265 3.714255 14 6 0 -3.174622 1.747867 2.132865 15 1 0 -2.806764 0.862427 1.591868 16 1 0 -4.260622 1.766736 2.299592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397736 2.152351 0.000000 4 C 2.421190 3.398044 1.381777 0.000000 5 H 3.408617 4.283956 2.153032 1.098884 0.000000 6 H 2.152357 2.445791 1.101845 2.151707 2.476468 7 H 2.760872 3.847199 2.167420 1.100654 1.852636 8 C 3.046994 3.898301 2.710753 2.118219 2.575192 9 H 3.877112 4.833875 3.399269 2.389203 2.599585 10 H 3.333940 3.996508 2.764783 2.402040 2.548030 11 C 2.711499 3.437674 3.046673 2.897630 3.679580 12 H 2.765194 3.147239 3.333933 3.575920 4.346517 13 H 3.401142 4.159787 3.877310 3.568339 4.377986 14 C 1.381888 2.151807 2.421346 2.828200 3.916367 15 H 2.167748 3.111854 2.761625 2.671237 3.727690 16 H 2.153031 2.476432 3.408657 3.916281 4.996126 6 7 8 9 10 6 H 0.000000 7 H 3.111804 0.000000 8 C 3.436305 2.367365 0.000000 9 H 4.157087 2.314342 1.100227 0.000000 10 H 3.145965 3.041820 1.099636 1.858014 0.000000 11 C 3.897927 2.914516 1.382945 2.155355 2.154642 12 H 3.996725 3.800026 2.154637 3.101416 2.482566 13 H 4.833986 3.248118 2.155216 2.483565 3.101194 14 C 3.398204 2.670066 2.899344 3.570073 3.577141 15 H 3.847887 2.093438 2.918324 3.252100 3.803438 16 H 4.283958 3.726538 3.681401 4.380331 4.347493 11 12 13 14 15 11 C 0.000000 12 H 1.099657 0.000000 13 H 1.100338 1.858155 0.000000 14 C 2.119698 2.402283 2.392101 0.000000 15 H 2.369892 3.042941 2.317733 1.100910 0.000000 16 H 2.577146 2.548341 2.603810 1.098885 1.852661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258650 0.692633 0.286937 2 1 0 1.849337 1.213349 1.057649 3 6 0 1.251451 -0.705084 0.286439 4 6 0 0.376169 -1.415452 -0.512664 5 1 0 0.259010 -2.498907 -0.371439 6 1 0 1.836567 -1.232409 1.056913 7 1 0 0.083258 -1.045794 -1.507147 8 6 0 -1.459010 -0.684790 0.252257 9 1 0 -2.005995 -1.232941 -0.529304 10 1 0 -1.306495 -1.235068 1.192007 11 6 0 -1.452617 0.698140 0.251881 12 1 0 -1.294876 1.247470 1.191349 13 1 0 -1.995522 1.250602 -0.529646 14 6 0 0.391015 1.412709 -0.512010 15 1 0 0.095866 1.047605 -1.507795 16 1 0 0.284902 2.497151 -0.369624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766104 3.8587559 2.4544246 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 142.2018255516 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000133 0.000102 -0.000437 Ang= -0.05 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(RAM1) = 0.111655215850 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0052 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 0.000297195 0.000005204 0.000002355 2 1 0.000016871 -0.000013530 0.000011131 3 6 -0.000380325 0.000156195 0.000022370 4 6 0.000071547 -0.000052584 0.000070710 5 1 0.000011046 0.000003781 -0.000030783 6 1 -0.000018644 -0.000005748 -0.000027218 7 1 0.000034118 -0.000068560 -0.000116846 8 6 0.000037007 0.000012439 -0.000030596 9 1 -0.000052835 -0.000052528 0.000054803 10 1 0.000001027 0.000020013 0.000010568 11 6 -0.000111542 -0.000054504 -0.000022919 12 1 0.000003179 -0.000001942 -0.000009282 13 1 0.000055870 0.000093699 -0.000050685 14 6 0.000062258 -0.000073232 -0.000006876 15 1 -0.000037926 0.000045884 0.000109242 16 1 0.000011154 -0.000014587 0.000014027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380325 RMS 0.000086655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318214 RMS 0.000057618 Search for a saddle point. Step number 20 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16449 0.00883 0.01172 0.01493 0.01950 Eigenvalues --- 0.02356 0.02674 0.03234 0.03325 0.03747 Eigenvalues --- 0.04444 0.05010 0.05358 0.09065 0.09744 Eigenvalues --- 0.10217 0.10459 0.10756 0.10890 0.11499 Eigenvalues --- 0.12297 0.13098 0.13765 0.14311 0.16812 Eigenvalues --- 0.18890 0.19229 0.31830 0.36672 0.38818 Eigenvalues --- 0.39353 0.40357 0.41056 0.41113 0.42115 Eigenvalues --- 0.42276 0.42658 0.47376 0.57249 0.72796 Eigenvalues --- 0.74016 0.96159 Eigenvectors required to have negative eigenvalues: A22 D15 D21 D10 R2 1 0.31829 0.28704 -0.28673 -0.26888 0.24365 R11 A10 D23 A18 D7 1 -0.22425 0.21544 -0.19974 0.19439 0.19176 RFO step: Lambda0=2.526881371D-07 Lambda=-1.03926398D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108255 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 -0.00002 0.00000 0.00001 0.00001 2.08218 R2 2.64134 -0.00032 0.00000 -0.00075 -0.00075 2.64059 R3 2.61139 0.00001 0.00000 -0.00027 -0.00027 2.61112 R4 2.61118 0.00016 0.00000 0.00009 0.00010 2.61128 R5 2.08219 -0.00002 0.00000 0.00001 0.00001 2.08219 R6 2.07659 0.00001 0.00000 0.00000 0.00000 2.07659 R7 2.07994 0.00010 0.00000 0.00029 0.00029 2.08022 R8 4.37347 0.00005 0.00000 0.00173 0.00173 4.37520 R9 2.07913 0.00002 0.00000 -0.00018 -0.00018 2.07895 R10 2.07801 0.00002 0.00000 0.00002 0.00002 2.07803 R11 2.61339 0.00002 0.00000 -0.00033 -0.00033 2.61305 R12 2.07805 -0.00001 0.00000 -0.00002 -0.00002 2.07803 R13 2.07934 -0.00011 0.00000 -0.00015 -0.00015 2.07919 R14 4.37988 -0.00010 0.00000 0.00108 0.00108 4.38096 R15 2.08042 -0.00009 0.00000 -0.00031 -0.00031 2.08011 R16 2.07659 -0.00001 0.00000 -0.00006 -0.00006 2.07653 A1 2.06643 -0.00002 0.00000 -0.00022 -0.00022 2.06621 A2 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 A3 2.11488 0.00003 0.00000 0.00024 0.00024 2.11512 A4 2.11479 -0.00001 0.00000 0.00060 0.00060 2.11539 A5 2.06643 -0.00001 0.00000 -0.00030 -0.00030 2.06614 A6 2.08833 0.00002 0.00000 -0.00012 -0.00012 2.08820 A7 2.09450 0.00000 0.00000 0.00004 0.00004 2.09454 A8 2.11583 0.00003 0.00000 0.00061 0.00061 2.11644 A9 2.00301 -0.00003 0.00000 -0.00060 -0.00060 2.00241 A10 1.40131 -0.00002 0.00000 0.00082 0.00082 1.40213 A11 2.01165 0.00002 0.00000 0.00030 0.00030 2.01195 A12 2.09476 -0.00002 0.00000 -0.00034 -0.00034 2.09442 A13 2.09440 -0.00001 0.00000 0.00029 0.00029 2.09469 A14 1.38070 -0.00001 0.00000 0.00041 0.00041 1.38111 A15 2.09436 0.00001 0.00000 0.00030 0.00030 2.09466 A16 2.09438 -0.00003 0.00000 0.00036 0.00036 2.09475 A17 2.01170 0.00001 0.00000 -0.00035 -0.00035 2.01135 A18 1.38021 -0.00007 0.00000 -0.00025 -0.00025 1.37996 A19 2.11585 0.00000 0.00000 -0.00029 -0.00029 2.11556 A20 2.09434 0.00000 0.00000 0.00039 0.00039 2.09473 A21 2.00269 0.00000 0.00000 0.00023 0.00023 2.00292 A22 1.40112 -0.00006 0.00000 -0.00029 -0.00029 1.40083 D1 2.96450 -0.00001 0.00000 -0.00033 -0.00033 2.96418 D2 0.00023 -0.00001 0.00000 -0.00146 -0.00146 -0.00124 D3 -0.00038 -0.00002 0.00000 -0.00032 -0.00032 -0.00070 D4 -2.96466 -0.00001 0.00000 -0.00146 -0.00146 -2.96612 D5 2.71537 0.00000 0.00000 0.00184 0.00184 2.71721 D6 -0.01155 0.00001 0.00000 0.00084 0.00084 -0.01071 D7 -0.60512 0.00000 0.00000 0.00182 0.00182 -0.60330 D8 2.95115 0.00001 0.00000 0.00081 0.00081 2.95197 D9 -2.95152 0.00001 0.00000 -0.00022 -0.00022 -2.95174 D10 0.60337 0.00002 0.00000 -0.00021 -0.00021 0.60316 D11 0.01056 0.00001 0.00000 0.00091 0.00091 0.01148 D12 -2.71773 0.00001 0.00000 0.00093 0.00093 -2.71680 D13 -2.14316 0.00008 0.00000 0.00193 0.00193 -2.14124 D14 1.39150 0.00008 0.00000 0.00182 0.00182 1.39331 D15 0.85016 -0.00005 0.00000 -0.00138 -0.00138 0.84879 D16 -1.98444 0.00002 0.00000 0.00216 0.00216 -1.98228 D17 1.58184 0.00003 0.00000 0.00146 0.00146 1.58329 D18 2.69693 0.00000 0.00000 0.00043 0.00043 2.69736 D19 0.00107 0.00000 0.00000 -0.00029 -0.00029 0.00077 D20 0.00014 0.00001 0.00000 -0.00030 -0.00030 -0.00015 D21 -2.69572 0.00001 0.00000 -0.00102 -0.00102 -2.69673 D22 -1.58423 0.00000 0.00000 0.00103 0.00103 -1.58319 D23 1.98294 0.00000 0.00000 0.00020 0.00020 1.98314 D24 -0.84798 0.00005 0.00000 -0.00146 -0.00146 -0.84944 D25 2.14210 0.00007 0.00000 -0.00043 -0.00043 2.14167 D26 -1.39385 0.00006 0.00000 0.00057 0.00057 -1.39328 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003045 0.001800 NO RMS Displacement 0.001083 0.001200 YES Predicted change in Energy=-3.933619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451521 2.925015 2.155788 2 1 0 -2.971306 3.880545 2.331412 3 6 0 -1.054316 2.915906 2.172918 4 6 0 -0.346039 1.729413 2.168080 5 1 0 0.735752 1.734344 2.361080 6 1 0 -0.526631 3.864874 2.360215 7 1 0 -0.711958 0.847883 1.619645 8 6 0 -1.096914 0.874620 3.956589 9 1 0 -0.550050 -0.056204 3.744927 10 1 0 -0.549469 1.614290 4.558595 11 6 0 -2.479551 0.883350 3.939626 12 1 0 -3.032190 1.629890 4.528260 13 1 0 -3.033149 -0.040625 3.715196 14 6 0 -3.174499 1.747736 2.132572 15 1 0 -2.805809 0.862482 1.592166 16 1 0 -4.260555 1.766192 2.298763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101844 0.000000 3 C 1.397339 2.151860 0.000000 4 C 2.421295 3.397952 1.381828 0.000000 5 H 3.408599 4.283613 2.153100 1.098883 0.000000 6 H 2.151820 2.444896 1.101849 2.151679 2.476443 7 H 2.761884 3.848157 2.167958 1.100805 1.852404 8 C 3.046632 3.897452 2.711116 2.119728 2.577487 9 H 3.876676 4.833063 3.399844 2.390919 2.602764 10 H 3.333059 3.995191 2.764151 2.401915 2.548584 11 C 2.711321 3.436765 3.046939 2.899323 3.681599 12 H 2.764624 3.145678 3.333685 3.577116 4.347984 13 H 3.400745 4.158636 3.877561 3.570317 4.380498 14 C 1.381746 2.151674 2.421038 2.828742 3.916945 15 H 2.167310 3.111685 2.760716 2.670901 3.727469 16 H 2.153119 2.476635 3.408468 3.916870 4.996798 6 7 8 9 10 6 H 0.000000 7 H 3.112077 0.000000 8 C 3.437332 2.368589 0.000000 9 H 4.158465 2.315255 1.100134 0.000000 10 H 3.146192 3.041580 1.099645 1.858119 0.000000 11 C 3.898451 2.916840 1.382769 2.154912 2.154672 12 H 3.996673 3.801980 2.154654 3.101216 2.482955 13 H 4.834411 3.250955 2.155215 2.483326 3.101408 14 C 3.397838 2.671505 2.899264 3.569540 3.576894 15 H 3.846935 2.094082 2.917357 3.250663 3.802103 16 H 4.283741 3.727873 3.681293 4.379539 4.347652 11 12 13 14 15 11 C 0.000000 12 H 1.099646 0.000000 13 H 1.100259 1.857873 0.000000 14 C 2.120273 2.402802 2.392261 0.000000 15 H 2.370116 3.043158 2.318306 1.100748 0.000000 16 H 2.577560 2.549140 2.603343 1.098854 1.852636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254460 0.699155 0.287112 2 1 0 1.841539 1.223096 1.058400 3 6 0 1.255010 -0.698184 0.286928 4 6 0 0.384516 -1.414306 -0.512358 5 1 0 0.273873 -2.498389 -0.370699 6 1 0 1.843481 -1.221799 1.057384 7 1 0 0.089511 -1.047430 -1.507419 8 6 0 -1.455873 -0.691826 0.251997 9 1 0 -2.000138 -1.242221 -0.529754 10 1 0 -1.299795 -1.241839 1.191329 11 6 0 -1.456621 0.690942 0.251982 12 1 0 -1.301277 1.241116 1.191343 13 1 0 -2.002045 1.241104 -0.529302 14 6 0 0.383870 1.414436 -0.512680 15 1 0 0.090600 1.046652 -1.507856 16 1 0 0.272074 2.498409 -0.371313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757499 3.8578523 2.4540471 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 142.1968192869 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000158 0.000108 -0.002619 Ang= 0.30 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(RAM1) = 0.111654818207 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0052 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 -0.000331685 -0.000030129 -0.000004032 2 1 -0.000015515 0.000004592 0.000001231 3 6 0.000396405 -0.000074623 -0.000054813 4 6 -0.000031849 0.000141560 -0.000166553 5 1 -0.000011361 0.000009352 0.000027507 6 1 0.000020050 -0.000006347 0.000038904 7 1 -0.000006480 0.000031434 0.000019778 8 6 -0.000120242 -0.000051917 0.000162478 9 1 0.000023652 -0.000043424 -0.000022247 10 1 -0.000007150 0.000003745 -0.000005959 11 6 0.000046236 -0.000083222 0.000144033 12 1 0.000011245 0.000034884 -0.000036808 13 1 0.000049506 0.000046596 -0.000089031 14 6 -0.000003784 0.000090198 -0.000117605 15 1 -0.000025167 -0.000065188 0.000076421 16 1 0.000006139 -0.000007510 0.000026695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396405 RMS 0.000097384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353730 RMS 0.000080099 Search for a saddle point. Step number 21 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19632 0.01182 0.01214 0.01455 0.02000 Eigenvalues --- 0.02409 0.02757 0.03241 0.03366 0.03727 Eigenvalues --- 0.04592 0.05047 0.05369 0.09110 0.09558 Eigenvalues --- 0.10209 0.10465 0.10772 0.10912 0.11509 Eigenvalues --- 0.12194 0.13100 0.13517 0.14245 0.16775 Eigenvalues --- 0.18834 0.19201 0.34305 0.36675 0.38850 Eigenvalues --- 0.39432 0.40328 0.41057 0.41124 0.42138 Eigenvalues --- 0.42300 0.42793 0.47218 0.57694 0.72873 Eigenvalues --- 0.74006 0.96321 Eigenvectors required to have negative eigenvalues: A22 D21 A10 D7 R2 1 0.28708 -0.27275 0.26559 0.24936 0.23920 R11 D10 D18 D16 D15 1 -0.22553 -0.22358 0.21062 0.20950 0.19659 RFO step: Lambda0=7.643695462D-07 Lambda=-9.26453372D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086459 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R2 2.64059 0.00035 0.00000 0.00020 0.00020 2.64079 R3 2.61112 0.00000 0.00000 0.00023 0.00023 2.61135 R4 2.61128 -0.00012 0.00000 0.00002 0.00002 2.61130 R5 2.08219 0.00001 0.00000 0.00000 0.00000 2.08219 R6 2.07659 -0.00001 0.00000 0.00001 0.00001 2.07659 R7 2.08022 -0.00003 0.00000 -0.00024 -0.00024 2.07998 R8 4.37520 0.00015 0.00000 -0.00113 -0.00113 4.37407 R9 2.07895 0.00002 0.00000 0.00000 0.00000 2.07895 R10 2.07803 0.00000 0.00000 -0.00003 -0.00003 2.07799 R11 2.61305 -0.00009 0.00000 0.00025 0.00025 2.61330 R12 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R13 2.07919 -0.00004 0.00000 -0.00001 -0.00001 2.07917 R14 4.38096 0.00002 0.00000 -0.00222 -0.00222 4.37874 R15 2.08011 0.00001 0.00000 0.00007 0.00007 2.08019 R16 2.07653 0.00000 0.00000 0.00005 0.00005 2.07658 A1 2.06621 0.00000 0.00000 0.00008 0.00008 2.06629 A2 2.08832 -0.00003 0.00000 -0.00013 -0.00013 2.08819 A3 2.11512 0.00003 0.00000 -0.00002 -0.00002 2.11510 A4 2.11539 0.00000 0.00000 -0.00021 -0.00021 2.11518 A5 2.06614 0.00002 0.00000 0.00017 0.00017 2.06631 A6 2.08820 -0.00002 0.00000 -0.00007 -0.00007 2.08814 A7 2.09454 -0.00002 0.00000 -0.00022 -0.00022 2.09432 A8 2.11644 0.00000 0.00000 0.00000 0.00000 2.11644 A9 2.00241 0.00002 0.00000 0.00024 0.00024 2.00265 A10 1.40213 0.00028 0.00000 0.00057 0.00057 1.40269 A11 2.01195 0.00000 0.00000 0.00018 0.00018 2.01213 A12 2.09442 0.00003 0.00000 -0.00025 -0.00025 2.09417 A13 2.09469 -0.00001 0.00000 -0.00009 -0.00009 2.09461 A14 1.38111 0.00018 0.00000 0.00014 0.00014 1.38126 A15 2.09466 0.00000 0.00000 -0.00015 -0.00015 2.09451 A16 2.09475 0.00000 0.00000 -0.00047 -0.00047 2.09427 A17 2.01135 0.00002 0.00000 0.00055 0.00055 2.01190 A18 1.37996 0.00022 0.00000 0.00015 0.00015 1.38011 A19 2.11556 0.00002 0.00000 0.00034 0.00034 2.11590 A20 2.09473 -0.00001 0.00000 -0.00028 -0.00028 2.09445 A21 2.00292 0.00000 0.00000 -0.00014 -0.00014 2.00278 A22 1.40083 0.00023 0.00000 0.00000 0.00000 1.40083 D1 2.96418 -0.00001 0.00000 0.00004 0.00004 2.96422 D2 -0.00124 0.00002 0.00000 0.00069 0.00069 -0.00055 D3 -0.00070 0.00000 0.00000 0.00047 0.00047 -0.00024 D4 -2.96612 0.00002 0.00000 0.00111 0.00111 -2.96501 D5 2.71721 0.00001 0.00000 -0.00033 -0.00033 2.71687 D6 -0.01071 -0.00001 0.00000 -0.00007 -0.00007 -0.01078 D7 -0.60330 0.00001 0.00000 -0.00074 -0.00074 -0.60405 D8 2.95197 -0.00001 0.00000 -0.00048 -0.00048 2.95148 D9 -2.95174 0.00002 0.00000 0.00090 0.00090 -2.95085 D10 0.60316 -0.00001 0.00000 0.00078 0.00078 0.60395 D11 0.01148 0.00000 0.00000 0.00027 0.00027 0.01175 D12 -2.71680 -0.00003 0.00000 0.00016 0.00016 -2.71665 D13 -2.14124 -0.00002 0.00000 -0.00036 -0.00036 -2.14159 D14 1.39331 -0.00003 0.00000 -0.00036 -0.00036 1.39295 D15 0.84879 0.00004 0.00000 -0.00123 -0.00123 0.84756 D16 -1.98228 0.00000 0.00000 0.00002 0.00002 -1.98226 D17 1.58329 -0.00005 0.00000 0.00043 0.00043 1.58372 D18 2.69736 0.00007 0.00000 0.00063 0.00063 2.69799 D19 0.00077 0.00003 0.00000 0.00069 0.00069 0.00147 D20 -0.00015 0.00002 0.00000 0.00099 0.00099 0.00084 D21 -2.69673 -0.00003 0.00000 0.00105 0.00105 -2.69568 D22 -1.58319 0.00005 0.00000 0.00016 0.00016 -1.58304 D23 1.98314 0.00001 0.00000 0.00037 0.00037 1.98351 D24 -0.84944 -0.00001 0.00000 0.00012 0.00012 -0.84931 D25 2.14167 0.00002 0.00000 0.00068 0.00068 2.14234 D26 -1.39328 0.00004 0.00000 0.00039 0.00039 -1.39289 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.002446 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-8.105248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451646 2.924961 2.155332 2 1 0 -2.971780 3.880385 2.330492 3 6 0 -1.054335 2.916214 2.172674 4 6 0 -0.345994 1.729740 2.168357 5 1 0 0.735617 1.734938 2.362374 6 1 0 -0.526759 3.865174 2.360312 7 1 0 -0.711380 0.848325 1.619643 8 6 0 -1.096848 0.874205 3.956126 9 1 0 -0.550875 -0.057003 3.743852 10 1 0 -0.548915 1.613008 4.558721 11 6 0 -2.479614 0.883859 3.939391 12 1 0 -3.031512 1.630897 4.528091 13 1 0 -3.033413 -0.040033 3.715154 14 6 0 -3.174366 1.747363 2.132975 15 1 0 -2.805984 0.861755 1.592858 16 1 0 -4.260400 1.765922 2.299480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397446 2.152005 0.000000 4 C 2.421258 3.397986 1.381841 0.000000 5 H 3.408469 4.283543 2.152980 1.098886 0.000000 6 H 2.152024 2.445250 1.101848 2.151650 2.476187 7 H 2.761867 3.848129 2.167862 1.100676 1.852439 8 C 3.046956 3.898099 2.711514 2.119397 2.576594 9 H 3.876652 4.833362 3.400307 2.390944 2.602805 10 H 3.334349 3.997033 2.765323 2.401800 2.547318 11 C 2.711041 3.436560 3.046830 2.899036 3.680900 12 H 2.764206 3.145347 3.333055 3.576328 4.346540 13 H 3.400396 4.158217 3.877550 3.570281 4.380197 14 C 1.381869 2.151705 2.421223 2.828649 3.916727 15 H 2.167660 3.111867 2.761388 2.671357 3.727941 16 H 2.153077 2.476380 3.408534 3.916769 4.996509 6 7 8 9 10 6 H 0.000000 7 H 3.111921 0.000000 8 C 3.437663 2.368209 0.000000 9 H 4.159115 2.314659 1.100134 0.000000 10 H 3.147340 3.041268 1.099627 1.858211 0.000000 11 C 3.898124 2.917044 1.382901 2.154876 2.154722 12 H 3.995629 3.801908 2.154681 3.101224 2.482850 13 H 4.834208 3.251491 2.155037 2.482762 3.101110 14 C 3.398033 2.671719 2.898684 3.568385 3.577050 15 H 3.847646 2.094819 2.916563 3.249063 3.801984 16 H 4.283764 3.728231 3.680720 4.378338 4.347720 11 12 13 14 15 11 C 0.000000 12 H 1.099647 0.000000 13 H 1.100251 1.858192 0.000000 14 C 2.119306 2.402198 2.391223 0.000000 15 H 2.369224 3.042702 2.317130 1.100787 0.000000 16 H 2.576537 2.548550 2.602135 1.098880 1.852608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254542 0.699559 0.286568 2 1 0 1.841874 1.223953 1.057350 3 6 0 1.255536 -0.697887 0.286723 4 6 0 0.384722 -1.414241 -0.512029 5 1 0 0.273867 -2.498186 -0.369459 6 1 0 1.844036 -1.221296 1.057294 7 1 0 0.089726 -1.047918 -1.507153 8 6 0 -1.455746 -0.692225 0.251656 9 1 0 -1.999923 -1.241814 -0.530723 10 1 0 -1.300398 -1.242744 1.190792 11 6 0 -1.456271 0.690676 0.252486 12 1 0 -1.300539 1.240105 1.192219 13 1 0 -2.002037 1.240946 -0.528472 14 6 0 0.382834 1.414407 -0.512606 15 1 0 0.088999 1.046900 -1.507761 16 1 0 0.270687 2.498322 -0.370869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762392 3.8583824 2.4541052 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 142.1995253762 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000099 -0.000127 Ang= -0.02 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(RAM1) = 0.111654754440 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0052 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 -0.000068846 -0.000016994 0.000007320 2 1 -0.000004751 0.000003915 -0.000011779 3 6 0.000061166 -0.000006376 -0.000010022 4 6 0.000015684 0.000044873 0.000020050 5 1 0.000006481 0.000001071 -0.000011258 6 1 0.000000136 -0.000000400 0.000008311 7 1 -0.000023212 -0.000025812 -0.000054225 8 6 -0.000055496 0.000030043 0.000036896 9 1 0.000034252 -0.000047208 0.000008120 10 1 0.000002420 0.000002626 0.000002897 11 6 0.000002427 -0.000019421 0.000025048 12 1 0.000001181 -0.000007215 0.000003691 13 1 0.000011496 0.000033685 -0.000034944 14 6 0.000029287 0.000017481 -0.000024510 15 1 -0.000016334 -0.000006279 0.000030749 16 1 0.000004108 -0.000003989 0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068846 RMS 0.000025677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060220 RMS 0.000019944 Search for a saddle point. Step number 22 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19312 0.00892 0.01247 0.01544 0.02078 Eigenvalues --- 0.02407 0.02815 0.03232 0.03392 0.03735 Eigenvalues --- 0.04599 0.05171 0.05330 0.09138 0.09602 Eigenvalues --- 0.10203 0.10463 0.10783 0.10923 0.11643 Eigenvalues --- 0.12251 0.13198 0.13339 0.14195 0.16759 Eigenvalues --- 0.18808 0.19195 0.34299 0.36682 0.38853 Eigenvalues --- 0.39473 0.40305 0.41056 0.41129 0.42140 Eigenvalues --- 0.42296 0.42813 0.47118 0.57996 0.72844 Eigenvalues --- 0.73998 0.96322 Eigenvectors required to have negative eigenvalues: A10 A22 D21 D7 D16 1 0.29047 0.28662 -0.27465 0.24519 0.24183 R2 D10 R11 D18 D5 1 0.23138 -0.22666 -0.22526 0.22458 0.18479 RFO step: Lambda0=2.791750030D-08 Lambda=-8.58797963D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021273 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64079 0.00006 0.00000 0.00006 0.00006 2.64085 R3 2.61135 -0.00002 0.00000 -0.00003 -0.00003 2.61132 R4 2.61130 -0.00001 0.00000 0.00002 0.00002 2.61132 R5 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.07998 0.00004 0.00000 0.00007 0.00007 2.08004 R8 4.37407 0.00005 0.00000 -0.00028 -0.00028 4.37379 R9 2.07895 0.00005 0.00000 0.00012 0.00012 2.07907 R10 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07799 R11 2.61330 -0.00002 0.00000 0.00002 0.00002 2.61332 R12 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07802 R13 2.07917 -0.00003 0.00000 0.00002 0.00002 2.07919 R14 4.37874 -0.00001 0.00000 -0.00093 -0.00093 4.37781 R15 2.08019 -0.00002 0.00000 0.00000 0.00000 2.08018 R16 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A1 2.06629 0.00000 0.00000 0.00007 0.00007 2.06636 A2 2.08819 0.00000 0.00000 0.00002 0.00002 2.08822 A3 2.11510 0.00000 0.00000 -0.00007 -0.00007 2.11503 A4 2.11518 0.00000 0.00000 -0.00002 -0.00002 2.11516 A5 2.06631 0.00000 0.00000 -0.00001 -0.00001 2.06630 A6 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A7 2.09432 0.00000 0.00000 -0.00001 -0.00001 2.09431 A8 2.11644 -0.00001 0.00000 -0.00015 -0.00015 2.11629 A9 2.00265 0.00000 0.00000 0.00002 0.00002 2.00267 A10 1.40269 0.00004 0.00000 -0.00016 -0.00016 1.40253 A11 2.01213 0.00000 0.00000 -0.00007 -0.00007 2.01207 A12 2.09417 0.00001 0.00000 -0.00002 -0.00002 2.09415 A13 2.09461 0.00000 0.00000 0.00005 0.00005 2.09466 A14 1.38126 0.00005 0.00000 0.00023 0.00023 1.38148 A15 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A16 2.09427 0.00001 0.00000 0.00002 0.00002 2.09429 A17 2.01190 -0.00001 0.00000 -0.00002 -0.00002 2.01188 A18 1.38011 0.00005 0.00000 0.00017 0.00017 1.38028 A19 2.11590 0.00001 0.00000 0.00002 0.00002 2.11593 A20 2.09445 0.00000 0.00000 -0.00001 -0.00001 2.09444 A21 2.00278 -0.00001 0.00000 -0.00005 -0.00005 2.00273 A22 1.40083 0.00005 0.00000 0.00010 0.00010 1.40093 D1 2.96422 0.00001 0.00000 0.00036 0.00036 2.96458 D2 -0.00055 0.00001 0.00000 0.00040 0.00040 -0.00015 D3 -0.00024 0.00000 0.00000 0.00022 0.00022 -0.00002 D4 -2.96501 0.00000 0.00000 0.00026 0.00026 -2.96475 D5 2.71687 -0.00001 0.00000 -0.00027 -0.00027 2.71661 D6 -0.01078 0.00000 0.00000 -0.00015 -0.00015 -0.01094 D7 -0.60405 0.00000 0.00000 -0.00012 -0.00012 -0.60417 D8 2.95148 0.00000 0.00000 -0.00001 -0.00001 2.95148 D9 -2.95085 -0.00001 0.00000 -0.00021 -0.00021 -2.95105 D10 0.60395 0.00000 0.00000 0.00017 0.00017 0.60412 D11 0.01175 -0.00001 0.00000 -0.00025 -0.00025 0.01150 D12 -2.71665 0.00000 0.00000 0.00013 0.00013 -2.71651 D13 -2.14159 0.00000 0.00000 -0.00018 -0.00018 -2.14177 D14 1.39295 0.00001 0.00000 0.00019 0.00019 1.39314 D15 0.84756 0.00002 0.00000 -0.00003 -0.00003 0.84753 D16 -1.98226 -0.00001 0.00000 -0.00018 -0.00018 -1.98244 D17 1.58372 -0.00002 0.00000 -0.00010 -0.00010 1.58362 D18 2.69799 0.00001 0.00000 0.00000 0.00000 2.69799 D19 0.00147 0.00000 0.00000 0.00004 0.00004 0.00150 D20 0.00084 0.00000 0.00000 0.00011 0.00011 0.00095 D21 -2.69568 -0.00001 0.00000 0.00015 0.00015 -2.69553 D22 -1.58304 0.00002 0.00000 0.00025 0.00025 -1.58279 D23 1.98351 0.00002 0.00000 0.00028 0.00028 1.98379 D24 -0.84931 0.00001 0.00000 -0.00003 -0.00003 -0.84935 D25 2.14234 0.00001 0.00000 0.00020 0.00020 2.14254 D26 -1.39289 0.00001 0.00000 0.00010 0.00010 -1.39279 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.898124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3974 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1018 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0989 -DE/DX = 0.0 ! ! R7 R(4,7) 1.1007 -DE/DX = 0.0 ! ! R8 R(7,9) 2.3147 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1001 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R11 R(8,11) 1.3829 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1003 -DE/DX = 0.0 ! ! R14 R(13,15) 2.3171 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3898 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6447 -DE/DX = 0.0 ! ! A3 A(3,1,14) 121.186 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.191 -DE/DX = 0.0 ! ! A5 A(1,3,6) 118.391 -DE/DX = 0.0 ! ! A6 A(4,3,6) 119.6414 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.9957 -DE/DX = 0.0 ! ! A8 A(3,4,7) 121.263 -DE/DX = 0.0 ! ! A9 A(5,4,7) 114.7432 -DE/DX = 0.0 ! ! A10 A(4,7,9) 80.3684 -DE/DX = 0.0 ! ! A11 A(9,8,10) 115.2867 -DE/DX = 0.0 ! ! A12 A(9,8,11) 119.9871 -DE/DX = 0.0 ! ! A13 A(10,8,11) 120.0121 -DE/DX = 0.0 ! ! A14 A(7,9,8) 79.1402 -DE/DX = 0.0001 ! ! A15 A(8,11,12) 120.0067 -DE/DX = 0.0 ! ! A16 A(8,11,13) 119.993 -DE/DX = 0.0 ! ! A17 A(12,11,13) 115.2735 -DE/DX = 0.0 ! ! A18 A(11,13,15) 79.0742 -DE/DX = 0.0001 ! ! A19 A(1,14,15) 121.2324 -DE/DX = 0.0 ! ! A20 A(1,14,16) 120.0029 -DE/DX = 0.0 ! ! A21 A(15,14,16) 114.751 -DE/DX = 0.0 ! ! A22 A(13,15,14) 80.2618 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 169.8373 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -0.0315 -DE/DX = 0.0 ! ! D3 D(14,1,3,4) -0.0135 -DE/DX = 0.0 ! ! D4 D(14,1,3,6) -169.8824 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 155.6653 -DE/DX = 0.0 ! ! D6 D(2,1,14,16) -0.6178 -DE/DX = 0.0 ! ! D7 D(3,1,14,15) -34.6093 -DE/DX = 0.0 ! ! D8 D(3,1,14,16) 169.1076 -DE/DX = 0.0 ! ! D9 D(1,3,4,5) -169.071 -DE/DX = 0.0 ! ! D10 D(1,3,4,7) 34.6035 -DE/DX = 0.0 ! ! D11 D(6,3,4,5) 0.6731 -DE/DX = 0.0 ! ! D12 D(6,3,4,7) -155.6523 -DE/DX = 0.0 ! ! D13 D(3,4,7,9) -122.7042 -DE/DX = 0.0 ! ! D14 D(5,4,7,9) 79.8101 -DE/DX = 0.0 ! ! D15 D(4,7,9,8) 48.5616 -DE/DX = 0.0 ! ! D16 D(10,8,9,7) -113.5752 -DE/DX = 0.0 ! ! D17 D(11,8,9,7) 90.7405 -DE/DX = 0.0 ! ! D18 D(9,8,11,12) 154.5833 -DE/DX = 0.0 ! ! D19 D(9,8,11,13) 0.084 -DE/DX = 0.0 ! ! D20 D(10,8,11,12) 0.0482 -DE/DX = 0.0 ! ! D21 D(10,8,11,13) -154.4511 -DE/DX = 0.0 ! ! D22 D(8,11,13,15) -90.7013 -DE/DX = 0.0 ! ! D23 D(12,11,13,15) 113.647 -DE/DX = 0.0 ! ! D24 D(11,13,15,14) -48.6621 -DE/DX = 0.0 ! ! D25 D(1,14,15,13) 122.7472 -DE/DX = 0.0 ! ! D26 D(16,14,15,13) -79.8068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451646 2.924961 2.155332 2 1 0 -2.971780 3.880385 2.330492 3 6 0 -1.054335 2.916214 2.172674 4 6 0 -0.345994 1.729740 2.168357 5 1 0 0.735617 1.734938 2.362374 6 1 0 -0.526759 3.865174 2.360312 7 1 0 -0.711380 0.848325 1.619643 8 6 0 -1.096848 0.874205 3.956126 9 1 0 -0.550875 -0.057003 3.743852 10 1 0 -0.548915 1.613008 4.558721 11 6 0 -2.479614 0.883859 3.939391 12 1 0 -3.031512 1.630897 4.528091 13 1 0 -3.033413 -0.040033 3.715154 14 6 0 -3.174366 1.747363 2.132975 15 1 0 -2.805984 0.861755 1.592858 16 1 0 -4.260400 1.765922 2.299480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397446 2.152005 0.000000 4 C 2.421258 3.397986 1.381841 0.000000 5 H 3.408469 4.283543 2.152980 1.098886 0.000000 6 H 2.152024 2.445250 1.101848 2.151650 2.476187 7 H 2.761867 3.848129 2.167862 1.100676 1.852439 8 C 3.046956 3.898099 2.711514 2.119397 2.576594 9 H 3.876652 4.833362 3.400307 2.390944 2.602805 10 H 3.334349 3.997033 2.765323 2.401800 2.547318 11 C 2.711041 3.436560 3.046830 2.899036 3.680900 12 H 2.764206 3.145347 3.333055 3.576328 4.346540 13 H 3.400396 4.158217 3.877550 3.570281 4.380197 14 C 1.381869 2.151705 2.421223 2.828649 3.916727 15 H 2.167660 3.111867 2.761388 2.671357 3.727941 16 H 2.153077 2.476380 3.408534 3.916769 4.996509 6 7 8 9 10 6 H 0.000000 7 H 3.111921 0.000000 8 C 3.437663 2.368209 0.000000 9 H 4.159115 2.314659 1.100134 0.000000 10 H 3.147340 3.041268 1.099627 1.858211 0.000000 11 C 3.898124 2.917044 1.382901 2.154876 2.154722 12 H 3.995629 3.801908 2.154681 3.101224 2.482850 13 H 4.834208 3.251491 2.155037 2.482762 3.101110 14 C 3.398033 2.671719 2.898684 3.568385 3.577050 15 H 3.847646 2.094819 2.916563 3.249063 3.801984 16 H 4.283764 3.728231 3.680720 4.378338 4.347720 11 12 13 14 15 11 C 0.000000 12 H 1.099647 0.000000 13 H 1.100251 1.858192 0.000000 14 C 2.119306 2.402198 2.391223 0.000000 15 H 2.369224 3.042702 2.317130 1.100787 0.000000 16 H 2.576537 2.548550 2.602135 1.098880 1.852608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254542 0.699559 0.286568 2 1 0 1.841874 1.223953 1.057350 3 6 0 1.255536 -0.697887 0.286723 4 6 0 0.384722 -1.414241 -0.512029 5 1 0 0.273867 -2.498186 -0.369459 6 1 0 1.844036 -1.221296 1.057294 7 1 0 0.089726 -1.047918 -1.507153 8 6 0 -1.455746 -0.692225 0.251656 9 1 0 -1.999923 -1.241814 -0.530723 10 1 0 -1.300398 -1.242744 1.190792 11 6 0 -1.456271 0.690676 0.252486 12 1 0 -1.300539 1.240105 1.192219 13 1 0 -2.002037 1.240946 -0.528472 14 6 0 0.382834 1.414407 -0.512606 15 1 0 0.088999 1.046900 -1.507761 16 1 0 0.270687 2.498322 -0.370869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762392 3.8583824 2.4541052 ********************************************************************** 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 -- -1.36476 -1.17081 -1.10553 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36476 -1.17081 -1.10553 -0.89141 -0.80926 1 1 C 1S 0.45895 -0.28288 -0.30677 -0.28518 0.17829 2 1PX -0.07600 -0.01319 0.08157 -0.13943 0.01459 3 1PY -0.06897 0.05868 -0.18675 0.21644 0.10319 4 1PZ -0.05338 0.01550 0.06737 -0.15878 -0.01344 5 2 H 1S 0.13023 -0.09535 -0.11825 -0.16009 0.10125 6 3 C 1S 0.45895 -0.28292 0.30672 -0.28534 -0.17804 7 1PX -0.07610 -0.01309 -0.08132 -0.13915 -0.01453 8 1PY 0.06885 -0.05867 -0.18692 -0.21658 0.10349 9 1PZ -0.05339 0.01551 -0.06732 -0.15867 0.01354 10 4 C 1S 0.35488 -0.07831 0.49876 0.41034 -0.02491 11 1PX 0.04345 -0.10218 0.05757 -0.04637 -0.15575 12 1PY 0.08993 -0.02735 0.00603 -0.07465 -0.02195 13 1PZ 0.06099 -0.02355 0.06029 -0.09371 -0.03701 14 5 H 1S 0.10330 -0.01357 0.19637 0.20633 0.01466 15 6 H 1S 0.13022 -0.09537 0.11823 -0.16017 -0.10113 16 7 H 1S 0.13138 -0.00518 0.15785 0.22106 0.03191 17 8 C 1S 0.26393 0.54672 0.11353 -0.10587 0.45351 18 1PX 0.04401 -0.03346 0.03652 0.05964 -0.02967 19 1PY 0.05570 0.14902 -0.06619 -0.07592 -0.25399 20 1PZ -0.01061 0.00405 -0.01186 -0.05240 0.00256 21 9 H 1S 0.08757 0.18743 0.06098 -0.01098 0.27849 22 10 H 1S 0.09483 0.17774 0.06484 -0.04134 0.26529 23 11 C 1S 0.26393 0.54667 -0.11355 -0.10621 -0.45351 24 1PX 0.04405 -0.03336 -0.03646 0.05956 0.02986 25 1PY -0.05566 -0.14908 -0.06621 0.07583 -0.25396 26 1PZ -0.01068 0.00389 0.01185 -0.05237 -0.00293 27 12 H 1S 0.09485 0.17771 -0.06482 -0.04157 -0.26529 28 13 H 1S 0.08753 0.18739 -0.06098 -0.01122 -0.27847 29 14 C 1S 0.35486 -0.07830 -0.49870 0.41047 0.02453 30 1PX 0.04358 -0.10220 -0.05761 -0.04630 0.15573 31 1PY -0.08985 0.02720 0.00594 0.07454 -0.02187 32 1PZ 0.06104 -0.02353 -0.06032 -0.09371 0.03695 33 15 H 1S 0.13138 -0.00524 -0.15778 0.22104 -0.03190 34 16 H 1S 0.10328 -0.01357 -0.19634 0.20639 -0.01491 6 7 8 9 10 O O O O O Eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53129 -0.51040 1 1 C 1S -0.31559 0.00660 -0.01778 -0.02424 -0.01772 2 1PX -0.05882 0.13672 -0.22145 0.16017 0.15056 3 1PY -0.16477 0.29736 0.06241 -0.30069 0.04758 4 1PZ -0.10204 0.24481 -0.12935 0.14899 0.06590 5 2 H 1S -0.25890 0.26263 -0.13510 0.02453 0.10879 6 3 C 1S 0.31561 0.00668 -0.01775 -0.02410 -0.01791 7 1PX 0.05916 0.13719 -0.22139 0.15987 0.15078 8 1PY -0.16455 -0.29715 -0.06278 0.30089 -0.04734 9 1PZ 0.10189 0.24492 -0.12923 0.14905 0.06615 10 4 C 1S -0.25532 0.04409 0.00169 0.00675 0.02780 11 1PX 0.14228 0.01727 0.09306 -0.23177 -0.00162 12 1PY 0.11899 -0.32573 0.10592 -0.06224 -0.04935 13 1PZ 0.23362 0.15543 0.18248 -0.27599 -0.15045 14 5 H 1S -0.18525 0.25468 -0.06519 0.04907 0.03017 15 6 H 1S 0.25882 0.26271 -0.13507 0.02475 0.10889 16 7 H 1S -0.23662 -0.16221 -0.13243 0.23364 0.11629 17 8 C 1S 0.14455 0.00984 0.00284 -0.01551 0.01358 18 1PX -0.03262 -0.01293 0.18910 0.11716 0.11569 19 1PY -0.07655 -0.09283 0.04891 -0.19375 0.54335 20 1PZ 0.04385 0.12880 0.39728 0.23773 0.04110 21 9 H 1S 0.07145 -0.01972 -0.28834 -0.09197 -0.27850 22 10 H 1S 0.11421 0.12002 0.24046 0.23071 -0.17373 23 11 C 1S -0.14449 0.00963 0.00269 -0.01540 0.01368 24 1PX 0.03250 -0.01293 0.18935 0.11704 0.11617 25 1PY -0.07672 0.09255 -0.04933 0.19358 -0.54328 26 1PZ -0.04421 0.12873 0.39701 0.23792 0.04042 27 12 H 1S -0.11443 0.11975 0.24032 0.23078 -0.17361 28 13 H 1S -0.07139 -0.01968 -0.28831 -0.09186 -0.27856 29 14 C 1S 0.25530 0.04423 0.00177 0.00687 0.02778 30 1PX -0.14231 0.01681 0.09326 -0.23168 -0.00155 31 1PY 0.11858 0.32590 -0.10584 0.06181 0.04838 32 1PZ -0.23383 0.15512 0.18226 -0.27614 -0.15076 33 15 H 1S 0.23666 -0.16213 -0.13212 0.23368 0.11671 34 16 H 1S 0.18519 0.25477 -0.06533 0.04914 0.02942 11 12 13 14 15 O O O O O Eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43861 -0.42476 1 1 C 1S -0.05077 0.02398 0.06513 0.03577 0.01781 2 1PX 0.13917 0.28808 0.24209 0.03405 0.13611 3 1PY 0.01483 0.16836 0.01646 -0.35556 -0.01038 4 1PZ 0.20201 -0.28745 0.19403 -0.19417 0.12302 5 2 H 1S 0.14976 0.04540 0.28591 -0.24308 0.16381 6 3 C 1S 0.05072 0.02382 -0.06508 0.03600 -0.01765 7 1PX -0.13926 0.28779 -0.24285 0.03482 -0.13550 8 1PY 0.01456 -0.16790 0.01781 0.35560 -0.00922 9 1PZ -0.20164 -0.28788 -0.19377 -0.19302 -0.12427 10 4 C 1S 0.03830 -0.01062 0.04799 0.00884 0.01057 11 1PX 0.08343 0.30751 0.10605 0.07072 0.09111 12 1PY 0.45973 0.03241 -0.00022 -0.31695 -0.04485 13 1PZ -0.11641 -0.21574 0.29808 0.04770 0.22240 14 5 H 1S -0.37411 -0.08520 0.05742 0.30237 0.06842 15 6 H 1S -0.14959 0.04487 -0.28684 -0.24143 -0.16486 16 7 H 1S 0.19281 0.09769 -0.23043 -0.18249 -0.19757 17 8 C 1S 0.02214 0.00921 -0.00016 0.00241 -0.00015 18 1PX 0.00015 -0.30184 0.11025 -0.15801 -0.14458 19 1PY -0.00001 -0.04000 -0.00100 0.11469 -0.00006 20 1PZ -0.04189 0.19548 0.24075 0.04295 -0.35194 21 9 H 1S 0.03412 0.02763 -0.21529 -0.01099 0.30982 22 10 H 1S -0.02811 0.11259 0.20469 -0.03851 -0.30802 23 11 C 1S -0.02213 0.00920 0.00012 0.00237 0.00018 24 1PX 0.00057 -0.30230 -0.11073 -0.15818 0.14387 25 1PY -0.00103 0.03955 -0.00126 -0.11487 -0.00050 26 1PZ 0.04201 0.19483 -0.24096 0.04212 0.35223 27 12 H 1S 0.02785 0.11180 -0.20514 -0.03924 0.30820 28 13 H 1S -0.03479 0.02860 0.21531 -0.01028 -0.30965 29 14 C 1S -0.03824 -0.01085 -0.04787 0.00896 -0.01061 30 1PX -0.08431 0.30755 -0.10663 0.07117 -0.09013 31 1PY 0.45969 -0.03163 0.00052 0.31739 -0.04351 32 1PZ 0.11608 -0.21593 -0.29762 0.04958 -0.22246 33 15 H 1S -0.19272 0.09781 0.22979 -0.18430 0.19680 34 16 H 1S 0.37413 -0.08490 -0.05623 0.30293 -0.06701 16 17 18 19 20 O O V V V Eigenvalues -- -0.32500 -0.32393 0.02314 0.03378 0.10686 1 1 C 1S 0.00630 0.00407 0.00904 0.01859 0.06641 2 1PX 0.34625 0.19999 -0.21362 0.35772 0.29231 3 1PY 0.02594 0.04213 -0.03414 0.00819 -0.02430 4 1PZ -0.29355 -0.25536 0.19123 -0.29694 -0.28565 5 2 H 1S -0.00210 -0.06711 -0.04738 -0.01034 -0.00243 6 3 C 1S 0.00635 -0.00387 0.00908 -0.01852 -0.06633 7 1PX 0.35182 -0.18982 -0.21278 -0.35808 -0.29211 8 1PY -0.02672 0.04101 0.03381 0.00778 -0.02471 9 1PZ -0.30109 0.24673 0.19064 0.29752 0.28583 10 4 C 1S -0.03735 0.05406 -0.08897 0.00673 -0.04324 11 1PX 0.01562 -0.46690 0.48330 0.02911 0.35846 12 1PY -0.02774 0.16073 -0.15309 0.00197 -0.12567 13 1PZ 0.04256 0.25205 -0.27147 0.00988 -0.15406 14 5 H 1S 0.00985 -0.05598 0.01636 0.00343 -0.04585 15 6 H 1S -0.00419 0.06702 -0.04741 0.01010 0.00223 16 7 H 1S -0.11324 -0.00218 0.02839 0.10598 0.03939 17 8 C 1S 0.06644 -0.01708 0.03273 -0.09662 0.07850 18 1PX 0.46841 0.23914 0.23683 -0.46127 0.35321 19 1PY -0.10804 0.01387 -0.03420 0.06661 -0.04574 20 1PZ -0.17982 -0.11244 -0.09805 0.18760 -0.14447 21 9 H 1S 0.00207 -0.06681 0.06436 0.07369 -0.01084 22 10 H 1S 0.01981 -0.09115 0.05606 0.05809 -0.01814 23 11 C 1S 0.06599 0.01902 0.03249 0.09679 -0.07859 24 1PX 0.47483 -0.22510 0.23553 0.46154 -0.35295 25 1PY 0.10820 0.01665 0.03435 0.06738 -0.04626 26 1PZ -0.18354 0.10715 -0.09777 -0.18829 0.14513 27 12 H 1S 0.01682 0.09149 0.05600 -0.05770 0.01783 28 13 H 1S 0.00036 0.06704 0.06471 -0.07389 0.01126 29 14 C 1S -0.03579 -0.05522 -0.08904 -0.00691 0.04342 30 1PX 0.00176 0.46695 0.48319 -0.02789 -0.35842 31 1PY 0.02301 0.16190 0.15351 0.00231 -0.12605 32 1PZ 0.04980 -0.25055 -0.27135 -0.01057 0.15410 33 15 H 1S -0.11313 -0.00111 0.02872 -0.10582 -0.03949 34 16 H 1S 0.00810 0.05623 0.01646 -0.00354 0.04569 21 22 23 24 25 V V V V V Eigenvalues -- 0.15321 0.15512 0.16103 0.16360 0.16856 1 1 C 1S -0.13913 -0.01697 -0.02017 0.35074 -0.03590 2 1PX -0.19574 -0.01643 0.11468 0.01254 0.00440 3 1PY -0.10170 -0.01081 0.31476 -0.03163 -0.02707 4 1PZ -0.19002 -0.02490 0.04689 0.05524 -0.02498 5 2 H 1S 0.40796 0.04774 -0.22025 -0.31838 0.05250 6 3 C 1S -0.13937 -0.01675 0.02000 -0.35071 0.03565 7 1PX -0.19602 -0.01632 -0.11520 -0.01250 -0.00357 8 1PY 0.10122 0.01061 0.31472 -0.03172 -0.02663 9 1PZ -0.18977 -0.02497 -0.04691 -0.05521 0.02594 10 4 C 1S 0.01816 0.00165 -0.02396 0.32121 -0.03869 11 1PX -0.05746 -0.01053 0.05567 0.03722 0.01424 12 1PY 0.16237 0.01002 0.33208 -0.05050 -0.01982 13 1PZ -0.27143 -0.02090 -0.19447 -0.01961 0.00509 14 5 H 1S 0.16612 0.01029 0.35268 -0.29150 0.02324 15 6 H 1S 0.40799 0.04744 0.22048 0.31831 -0.05312 16 7 H 1S -0.30546 -0.02269 -0.23940 -0.25878 0.05269 17 8 C 1S 0.00515 -0.01783 0.04380 0.03208 0.40155 18 1PX -0.02189 0.17614 0.00259 -0.07396 -0.16220 19 1PY -0.00858 0.01778 0.02363 -0.02318 -0.09080 20 1PZ -0.03875 0.42183 -0.00601 0.02351 0.03744 21 9 H 1S -0.04018 0.39671 -0.02216 -0.04682 -0.39660 22 10 H 1S 0.03099 -0.35773 -0.01757 -0.04375 -0.36678 23 11 C 1S 0.00500 -0.01788 -0.04375 -0.03204 -0.40140 24 1PX -0.02189 0.17727 -0.00252 0.07407 0.16212 25 1PY 0.00846 -0.01795 0.02368 -0.02305 -0.09057 26 1PZ -0.03870 0.42159 0.00628 -0.02336 -0.03780 27 12 H 1S 0.03119 -0.35787 0.01729 0.04348 0.36675 28 13 H 1S -0.04001 0.39686 0.02233 0.04702 0.39636 29 14 C 1S 0.01809 0.00184 0.02405 -0.32152 0.04144 30 1PX -0.05735 -0.01024 -0.05608 -0.03722 -0.01420 31 1PY -0.16279 -0.01017 0.33189 -0.05074 -0.01887 32 1PZ -0.27158 -0.02119 0.19412 0.01986 -0.00577 33 15 H 1S -0.30574 -0.02305 0.23920 0.25909 -0.05481 34 16 H 1S 0.16633 0.01027 -0.35250 0.29190 -0.02608 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18787 0.18946 0.19150 0.20523 1 1 C 1S 0.05308 0.00698 -0.04458 0.29295 -0.02006 2 1PX -0.09243 -0.06578 0.21905 -0.02342 -0.00721 3 1PY 0.08149 -0.00755 -0.00060 -0.00307 0.05966 4 1PZ -0.12230 -0.10859 0.24274 0.11337 -0.00263 5 2 H 1S 0.04711 0.08843 -0.20497 -0.25511 -0.00553 6 3 C 1S 0.05372 0.00577 -0.04505 -0.29236 0.02821 7 1PX -0.09252 -0.06577 0.21927 0.02316 0.00491 8 1PY -0.08181 0.00761 0.00089 -0.00360 0.05209 9 1PZ -0.12190 -0.10906 0.24253 -0.11333 0.00181 10 4 C 1S -0.39925 0.00739 0.11669 -0.13310 0.00801 11 1PX -0.00620 -0.09138 0.08640 0.17087 0.00298 12 1PY 0.13818 -0.16807 0.39687 0.10578 -0.01028 13 1PZ 0.10807 0.02942 -0.03561 0.34340 -0.00149 14 5 H 1S 0.40705 -0.15190 0.23956 0.14990 -0.01230 15 6 H 1S 0.04640 0.08962 -0.20465 0.25457 -0.00108 16 7 H 1S 0.32041 0.03327 -0.18921 0.36557 -0.00087 17 8 C 1S -0.03778 -0.30657 -0.13540 0.02213 -0.05749 18 1PX 0.02648 0.05636 0.00987 0.03354 0.17768 19 1PY 0.02764 0.28633 0.12059 0.04201 -0.18058 20 1PZ -0.01184 -0.05029 -0.00745 0.00581 0.47596 21 9 H 1S 0.03668 0.31762 0.14516 0.01755 0.27922 22 10 H 1S 0.04471 0.36277 0.14846 -0.01078 -0.35221 23 11 C 1S -0.04054 -0.30649 -0.13524 -0.02074 0.05720 24 1PX 0.02757 0.05663 0.01008 -0.03378 -0.17753 25 1PY -0.02810 -0.28602 -0.12051 0.04329 -0.18044 26 1PZ -0.01199 -0.05038 -0.00732 -0.00554 -0.47576 27 12 H 1S 0.04703 0.36241 0.14812 0.00919 0.35236 28 13 H 1S 0.03947 0.31769 0.14519 -0.01902 -0.27867 29 14 C 1S -0.39870 0.00781 0.11689 0.13254 -0.01114 30 1PX -0.00625 -0.09230 0.08674 -0.17099 -0.00972 31 1PY -0.13830 0.16844 -0.39660 0.10547 -0.00864 32 1PZ 0.10834 0.02800 -0.03601 -0.34397 -0.00734 33 15 H 1S 0.31992 0.03198 -0.18988 -0.36540 -0.00371 34 16 H 1S 0.40671 -0.15246 0.23933 -0.14958 0.01336 31 32 33 34 V V V V Eigenvalues -- 0.20547 0.20736 0.21908 0.22257 1 1 C 1S -0.31646 0.00555 -0.15584 -0.16576 2 1PX 0.08737 -0.03365 -0.15389 0.32069 3 1PY -0.29322 -0.03747 0.54843 0.13400 4 1PZ 0.03273 -0.02541 -0.11594 0.35416 5 2 H 1S 0.25455 0.03641 0.02619 -0.23034 6 3 C 1S -0.31640 -0.00397 0.15556 0.16580 7 1PX 0.08708 0.03328 0.15323 -0.32094 8 1PY 0.29405 -0.03888 0.54893 0.13342 9 1PZ 0.03258 0.02526 0.11585 -0.35410 10 4 C 1S 0.11859 0.02975 0.16011 -0.16426 11 1PX 0.26517 -0.01026 0.14627 -0.15106 12 1PY 0.07012 -0.00762 -0.10742 -0.30697 13 1PZ 0.34353 -0.01852 0.19887 -0.07461 14 5 H 1S -0.03402 -0.01760 -0.17006 -0.10978 15 6 H 1S 0.25478 -0.03769 -0.02601 0.23030 16 7 H 1S 0.17811 -0.03675 0.07807 0.09020 17 8 C 1S -0.00158 0.27412 0.01645 0.03006 18 1PX -0.00388 0.08159 -0.02423 0.02254 19 1PY -0.00231 0.60983 0.02910 0.04413 20 1PZ 0.00037 0.12671 -0.03573 -0.00856 21 9 H 1S 0.00341 0.14685 -0.02197 -0.00380 22 10 H 1S -0.00200 -0.03350 0.02343 0.00036 23 11 C 1S -0.00160 -0.27421 -0.01638 -0.03005 24 1PX -0.00897 -0.08212 0.02422 -0.02258 25 1PY 0.00078 0.60982 0.02915 0.04411 26 1PZ -0.01255 -0.12594 0.03575 0.00860 27 12 H 1S 0.00734 0.03365 -0.02350 -0.00034 28 13 H 1S -0.00448 -0.14679 0.02189 0.00376 29 14 C 1S 0.11858 -0.03029 -0.15999 0.16427 30 1PX 0.26494 0.00889 -0.14583 0.15146 31 1PY -0.06972 -0.00731 -0.10779 -0.30679 32 1PZ 0.34331 0.01673 -0.19851 0.07471 33 15 H 1S 0.17769 0.03574 -0.07789 -0.09031 34 16 H 1S -0.03390 0.01778 0.17002 0.10982 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.21557 2 1PX 0.05059 0.98461 3 1PY 0.03359 0.02905 0.94106 4 1PZ 0.02504 -0.03421 0.00662 1.02388 5 2 H 1S 0.55217 0.41976 0.37970 0.56892 0.87855 6 3 C 1S 0.28523 0.01839 -0.47865 -0.02566 -0.04659 7 1PX 0.01774 0.40491 -0.00614 -0.25120 -0.00636 8 1PY 0.47866 0.00759 -0.64088 -0.01691 -0.06782 9 1PZ -0.02580 -0.25135 0.01676 0.33680 0.00905 10 4 C 1S -0.01569 -0.00677 0.03248 0.00987 0.04429 11 1PX -0.02352 -0.00867 0.04132 0.02724 0.07064 12 1PY -0.01780 -0.01875 0.02126 -0.00829 0.03001 13 1PZ -0.00639 0.00841 0.02662 -0.01408 0.02538 14 5 H 1S 0.05384 0.00292 -0.07764 -0.01061 -0.02782 15 6 H 1S -0.04659 -0.00643 0.06782 0.00900 -0.03004 16 7 H 1S -0.01800 -0.04992 0.01897 0.04628 0.00304 17 8 C 1S -0.00651 0.04099 0.00637 -0.03042 0.00330 18 1PX -0.01250 0.22099 0.02509 -0.17237 0.00508 19 1PY 0.00056 -0.03093 -0.00591 0.02649 -0.00040 20 1PZ 0.00532 -0.08794 -0.01264 0.06767 -0.00269 21 9 H 1S 0.00126 -0.01706 -0.00351 0.01469 0.00343 22 10 H 1S 0.00151 -0.00784 -0.00016 0.00666 0.00370 23 11 C 1S -0.00314 0.01367 0.00062 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0.12702 -0.04684 -0.10818 0.00200 0.02544 33 15 H 1S -0.00376 0.01789 0.00546 -0.00018 0.00306 34 16 H 1S -0.02223 0.01216 0.00201 0.00158 -0.02783 16 17 18 19 20 16 7 H 1S 0.89005 17 8 C 1S -0.00016 1.25008 18 1PX -0.00294 -0.00593 0.99731 19 1PY 0.00686 -0.05491 -0.00456 0.95244 20 1PZ -0.00100 0.00269 0.00182 -0.00146 1.01237 21 9 H 1S -0.00637 0.53835 -0.39767 -0.39138 -0.59421 22 10 H 1S 0.00143 0.53979 0.12813 -0.39299 0.70280 23 11 C 1S -0.01030 0.28904 0.06693 0.48137 -0.02635 24 1PX -0.06446 0.06718 0.63655 -0.04832 -0.19782 25 1PY -0.00777 -0.48128 0.04960 -0.65246 -0.01964 26 1PZ 0.02399 -0.02695 -0.19819 0.01841 0.22085 27 12 H 1S 0.00187 -0.04120 -0.01825 -0.06478 0.00685 28 13 H 1S 0.00657 -0.04361 -0.02857 -0.06715 0.01351 29 14 C 1S 0.00815 -0.00567 -0.02527 -0.00295 0.01095 30 1PX -0.00371 0.00271 0.00053 0.03033 0.00082 31 1PY -0.01786 0.00638 0.00099 0.01156 0.00026 32 1PZ 0.00548 0.00385 0.01000 -0.01721 -0.00763 33 15 H 1S 0.04641 -0.01030 -0.06441 0.00766 0.02391 34 16 H 1S -0.00016 0.01099 -0.00680 0.01678 0.00242 21 22 23 24 25 21 9 H 1S 0.89540 22 10 H 1S -0.09453 0.89197 23 11 C 1S -0.04358 -0.04121 1.25010 24 1PX -0.02851 -0.01832 -0.00594 0.99720 25 1PY 0.06711 0.06476 0.05491 0.00458 0.95243 26 1PZ 0.01357 0.00696 0.00272 0.00185 0.00140 27 12 H 1S 0.09915 -0.04280 0.53974 0.12833 0.39218 28 13 H 1S -0.04193 0.09908 0.53835 -0.39855 0.39183 29 14 C 1S 0.01147 0.01178 0.02785 0.14949 0.02870 30 1PX -0.04391 -0.04373 -0.13037 -0.42975 -0.10070 31 1PY -0.01790 -0.01725 -0.05441 -0.16212 -0.01849 32 1PZ 0.02618 0.02308 0.07052 0.22953 0.05343 33 15 H 1S 0.00657 0.00187 -0.00019 -0.00303 -0.00689 34 16 H 1S -0.00573 -0.00634 -0.00923 -0.02147 -0.00358 26 27 28 29 30 26 1PZ 1.01238 27 12 H 1S 0.70328 0.89202 28 13 H 1S -0.59327 -0.09451 0.89535 29 14 C 1S -0.05720 0.00007 -0.00484 1.25240 30 1PX 0.18750 0.00783 -0.00553 -0.03860 0.93853 31 1PY 0.06568 0.00602 0.00579 0.03127 0.00810 32 1PZ -0.08704 -0.00252 0.00226 -0.03112 -0.00413 33 15 H 1S -0.00091 0.00153 -0.00646 0.53841 -0.22528 34 16 H 1S 0.00746 0.00108 0.00411 0.53780 -0.06412 31 32 33 34 31 1PY 0.98842 32 1PZ 0.02186 0.98976 33 15 H 1S -0.29564 -0.72215 0.89008 34 16 H 1S 0.80851 0.11923 -0.09308 0.89759 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.21557 2 1PX 0.00000 0.98461 3 1PY 0.00000 0.00000 0.94106 4 1PZ 0.00000 0.00000 0.00000 1.02388 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87855 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.21555 7 1PX 0.00000 0.98469 8 1PY 0.00000 0.00000 0.94096 9 1PZ 0.00000 0.00000 0.00000 1.02391 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.25236 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.93857 12 1PY 0.00000 0.98838 13 1PZ 0.00000 0.00000 0.98984 14 5 H 1S 0.00000 0.00000 0.00000 0.89762 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.87855 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.89005 17 8 C 1S 0.00000 1.25008 18 1PX 0.00000 0.00000 0.99731 19 1PY 0.00000 0.00000 0.00000 0.95244 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01237 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.89540 22 10 H 1S 0.00000 0.89197 23 11 C 1S 0.00000 0.00000 1.25010 24 1PX 0.00000 0.00000 0.00000 0.99720 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95243 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.01238 27 12 H 1S 0.00000 0.89202 28 13 H 1S 0.00000 0.00000 0.89535 29 14 C 1S 0.00000 0.00000 0.00000 1.25240 30 1PX 0.00000 0.00000 0.00000 0.00000 0.93853 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.98842 32 1PZ 0.00000 0.98976 33 15 H 1S 0.00000 0.00000 0.89008 34 16 H 1S 0.00000 0.00000 0.00000 0.89759 Gross orbital populations: 1 1 1 C 1S 1.21557 2 1PX 0.98461 3 1PY 0.94106 4 1PZ 1.02388 5 2 H 1S 0.87855 6 3 C 1S 1.21555 7 1PX 0.98469 8 1PY 0.94096 9 1PZ 1.02391 10 4 C 1S 1.25236 11 1PX 0.93857 12 1PY 0.98838 13 1PZ 0.98984 14 5 H 1S 0.89762 15 6 H 1S 0.87855 16 7 H 1S 0.89005 17 8 C 1S 1.25008 18 1PX 0.99731 19 1PY 0.95244 20 1PZ 1.01237 21 9 H 1S 0.89540 22 10 H 1S 0.89197 23 11 C 1S 1.25010 24 1PX 0.99720 25 1PY 0.95243 26 1PZ 1.01238 27 12 H 1S 0.89202 28 13 H 1S 0.89535 29 14 C 1S 1.25240 30 1PX 0.93853 31 1PY 0.98842 32 1PZ 0.98976 33 15 H 1S 0.89008 34 16 H 1S 0.89759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897619 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878546 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890049 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895399 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891969 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212117 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892019 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.895352 0.000000 0.000000 0.000000 14 C 0.000000 4.169113 0.000000 0.000000 15 H 0.000000 0.000000 0.890077 0.000000 16 H 0.000000 0.000000 0.000000 0.897594 Mulliken charges: 1 1 C -0.165124 2 H 0.121453 3 C -0.165115 4 C -0.169159 5 H 0.102381 6 H 0.121454 7 H 0.109951 8 C -0.212200 9 H 0.104601 10 H 0.108031 11 C -0.212117 12 H 0.107981 13 H 0.104648 14 C -0.169113 15 H 0.109923 16 H 0.102406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043671 3 C -0.043661 4 C 0.043173 8 C 0.000433 11 C 0.000511 14 C 0.043215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0001 Z= -0.1264 Tot= 0.5605 N-N= 1.421995253762D+02 E-N=-2.403665538612D+02 KE=-2.140091011940D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364762 -1.261677 2 O -1.170806 -1.078557 3 O -1.105531 -1.020862 4 O -0.891414 -0.835285 5 O -0.809258 -0.780110 6 O -0.684092 -0.665226 7 O -0.618385 -0.591943 8 O -0.583998 -0.562629 9 O -0.531289 -0.480863 10 O -0.510405 -0.470230 11 O -0.497321 -0.486417 12 O -0.468901 -0.442224 13 O -0.455673 -0.463421 14 O -0.438614 -0.435609 15 O -0.424761 -0.446482 16 O -0.324997 -0.336098 17 O -0.323933 -0.342823 18 V 0.023144 -0.237147 19 V 0.033780 -0.234102 20 V 0.106859 -0.192969 21 V 0.153207 -0.254719 22 V 0.155120 -0.251531 23 V 0.161033 -0.223788 24 V 0.163598 -0.269503 25 V 0.168557 -0.269033 26 V 0.169787 -0.255422 27 V 0.187868 -0.231507 28 V 0.189464 -0.193620 29 V 0.191501 -0.216979 30 V 0.205232 -0.191958 31 V 0.205468 -0.160601 32 V 0.207361 -0.129336 33 V 0.219084 -0.117705 34 V 0.222569 -0.139088 Total kinetic energy from orbitals=-2.140091011940D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C6H10|JS4913|11-Feb-2016|0 ||# opt=(calcfc,ts,noeigen) freq=noraman am1 geom=connectivity pop=ful l gfprint||Title Card Required||0,1|C,-2.4516456483,2.9249611655,2.155 3321964|H,-2.97177953,3.8803846245,2.3304915679|C,-1.0543346368,2.9162 137634,2.1726743117|C,-0.3459938981,1.7297404386,2.1683567771|H,0.7356 167834,1.7349384117,2.3623741917|H,-0.5267586897,3.8651741458,2.360311 7169|H,-0.7113795648,0.8483249839,1.6196428437|C,-1.0968480434,0.87420 47066,3.9561264966|H,-0.550875041,-0.0570025919,3.7438520904|H,-0.5489 152178,1.6130078255,4.5587206964|C,-2.4796143259,0.8838592518,3.939390 6754|H,-3.031511644,1.6308966363,4.5280913429|H,-3.0334134196,-0.04003 3485,3.7151544116|C,-3.1743663392,1.7473632691,2.1329745359|H,-2.80598 43135,0.8617553213,1.5928576539|H,-4.2604000513,1.765922253,2.29947970 15||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116548|RMSD=4.619e-009|RM SF=2.568e-005|Dipole=-0.0026656,-0.1931518,0.1063541|PG=C01 [X(C6H10)] ||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 20:22:45 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4516456483,2.9249611655,2.1553321964 H,0,-2.97177953,3.8803846245,2.3304915679 C,0,-1.0543346368,2.9162137634,2.1726743117 C,0,-0.3459938981,1.7297404386,2.1683567771 H,0,0.7356167834,1.7349384117,2.3623741917 H,0,-0.5267586897,3.8651741458,2.3603117169 H,0,-0.7113795648,0.8483249839,1.6196428437 C,0,-1.0968480434,0.8742047066,3.9561264966 H,0,-0.550875041,-0.0570025919,3.7438520904 H,0,-0.5489152178,1.6130078255,4.5587206964 C,0,-2.4796143259,0.8838592518,3.9393906754 H,0,-3.031511644,1.6308966363,4.5280913429 H,0,-3.0334134196,-0.040033485,3.7151544116 C,0,-3.1743663392,1.7473632691,2.1329745359 H,0,-2.8059843135,0.8617553213,1.5928576539 H,0,-4.2604000513,1.765922253,2.2994797015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3974 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.1007 calculate D2E/DX2 analytically ! ! R8 R(7,9) 2.3147 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1001 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.3829 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1003 calculate D2E/DX2 analytically ! ! R14 R(13,15) 2.3171 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3898 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.6447 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 121.186 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.191 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 118.391 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 119.6414 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 119.9957 calculate D2E/DX2 analytically ! ! A8 A(3,4,7) 121.263 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 114.7432 calculate D2E/DX2 analytically ! ! A10 A(4,7,9) 80.3684 calculate D2E/DX2 analytically ! ! A11 A(9,8,10) 115.2867 calculate D2E/DX2 analytically ! ! A12 A(9,8,11) 119.9871 calculate D2E/DX2 analytically ! ! A13 A(10,8,11) 120.0121 calculate D2E/DX2 analytically ! ! A14 A(7,9,8) 79.1402 calculate D2E/DX2 analytically ! ! A15 A(8,11,12) 120.0067 calculate D2E/DX2 analytically ! ! A16 A(8,11,13) 119.993 calculate D2E/DX2 analytically ! ! A17 A(12,11,13) 115.2735 calculate D2E/DX2 analytically ! ! A18 A(11,13,15) 79.0742 calculate D2E/DX2 analytically ! ! A19 A(1,14,15) 121.2324 calculate D2E/DX2 analytically ! ! A20 A(1,14,16) 120.0029 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 114.751 calculate D2E/DX2 analytically ! ! A22 A(13,15,14) 80.2618 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 169.8373 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -0.0315 calculate D2E/DX2 analytically ! ! D3 D(14,1,3,4) -0.0135 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,6) -169.8824 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,15) 155.6653 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,16) -0.6178 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,15) -34.6093 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,16) 169.1076 calculate D2E/DX2 analytically ! ! D9 D(1,3,4,5) -169.071 calculate D2E/DX2 analytically ! ! D10 D(1,3,4,7) 34.6035 calculate D2E/DX2 analytically ! ! D11 D(6,3,4,5) 0.6731 calculate D2E/DX2 analytically ! ! D12 D(6,3,4,7) -155.6523 calculate D2E/DX2 analytically ! ! D13 D(3,4,7,9) -122.7042 calculate D2E/DX2 analytically ! ! D14 D(5,4,7,9) 79.8101 calculate D2E/DX2 analytically ! ! D15 D(4,7,9,8) 48.5616 calculate D2E/DX2 analytically ! ! D16 D(10,8,9,7) -113.5752 calculate D2E/DX2 analytically ! ! D17 D(11,8,9,7) 90.7405 calculate D2E/DX2 analytically ! ! D18 D(9,8,11,12) 154.5833 calculate D2E/DX2 analytically ! ! D19 D(9,8,11,13) 0.084 calculate D2E/DX2 analytically ! ! D20 D(10,8,11,12) 0.0482 calculate D2E/DX2 analytically ! ! D21 D(10,8,11,13) -154.4511 calculate D2E/DX2 analytically ! ! D22 D(8,11,13,15) -90.7013 calculate D2E/DX2 analytically ! ! D23 D(12,11,13,15) 113.647 calculate D2E/DX2 analytically ! ! D24 D(11,13,15,14) -48.6621 calculate D2E/DX2 analytically ! ! D25 D(1,14,15,13) 122.7472 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,13) -79.8068 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451646 2.924961 2.155332 2 1 0 -2.971780 3.880385 2.330492 3 6 0 -1.054335 2.916214 2.172674 4 6 0 -0.345994 1.729740 2.168357 5 1 0 0.735617 1.734938 2.362374 6 1 0 -0.526759 3.865174 2.360312 7 1 0 -0.711380 0.848325 1.619643 8 6 0 -1.096848 0.874205 3.956126 9 1 0 -0.550875 -0.057003 3.743852 10 1 0 -0.548915 1.613008 4.558721 11 6 0 -2.479614 0.883859 3.939391 12 1 0 -3.031512 1.630897 4.528091 13 1 0 -3.033413 -0.040033 3.715154 14 6 0 -3.174366 1.747363 2.132975 15 1 0 -2.805984 0.861755 1.592858 16 1 0 -4.260400 1.765922 2.299480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397446 2.152005 0.000000 4 C 2.421258 3.397986 1.381841 0.000000 5 H 3.408469 4.283543 2.152980 1.098886 0.000000 6 H 2.152024 2.445250 1.101848 2.151650 2.476187 7 H 2.761867 3.848129 2.167862 1.100676 1.852439 8 C 3.046956 3.898099 2.711514 2.119397 2.576594 9 H 3.876652 4.833362 3.400307 2.390944 2.602805 10 H 3.334349 3.997033 2.765323 2.401800 2.547318 11 C 2.711041 3.436560 3.046830 2.899036 3.680900 12 H 2.764206 3.145347 3.333055 3.576328 4.346540 13 H 3.400396 4.158217 3.877550 3.570281 4.380197 14 C 1.381869 2.151705 2.421223 2.828649 3.916727 15 H 2.167660 3.111867 2.761388 2.671357 3.727941 16 H 2.153077 2.476380 3.408534 3.916769 4.996509 6 7 8 9 10 6 H 0.000000 7 H 3.111921 0.000000 8 C 3.437663 2.368209 0.000000 9 H 4.159115 2.314659 1.100134 0.000000 10 H 3.147340 3.041268 1.099627 1.858211 0.000000 11 C 3.898124 2.917044 1.382901 2.154876 2.154722 12 H 3.995629 3.801908 2.154681 3.101224 2.482850 13 H 4.834208 3.251491 2.155037 2.482762 3.101110 14 C 3.398033 2.671719 2.898684 3.568385 3.577050 15 H 3.847646 2.094819 2.916563 3.249063 3.801984 16 H 4.283764 3.728231 3.680720 4.378338 4.347720 11 12 13 14 15 11 C 0.000000 12 H 1.099647 0.000000 13 H 1.100251 1.858192 0.000000 14 C 2.119306 2.402198 2.391223 0.000000 15 H 2.369224 3.042702 2.317130 1.100787 0.000000 16 H 2.576537 2.548550 2.602135 1.098880 1.852608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254542 0.699559 0.286568 2 1 0 1.841874 1.223953 1.057350 3 6 0 1.255536 -0.697887 0.286723 4 6 0 0.384722 -1.414241 -0.512029 5 1 0 0.273867 -2.498186 -0.369459 6 1 0 1.844036 -1.221296 1.057294 7 1 0 0.089726 -1.047918 -1.507153 8 6 0 -1.455746 -0.692225 0.251656 9 1 0 -1.999923 -1.241814 -0.530723 10 1 0 -1.300398 -1.242744 1.190792 11 6 0 -1.456271 0.690676 0.252486 12 1 0 -1.300539 1.240105 1.192219 13 1 0 -2.002037 1.240946 -0.528472 14 6 0 0.382834 1.414407 -0.512606 15 1 0 0.088999 1.046900 -1.507761 16 1 0 0.270687 2.498322 -0.370869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762392 3.8583824 2.4541052 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.370740411126 1.321974355203 0.541534338263 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.480637175678 2.312935367896 1.998102628080 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.372619373518 -1.318815189606 0.541827213676 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 0.727019712322 -2.672527889333 -0.967595053720 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.517533476938 -4.720886586159 -0.698175889353 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.484722105698 -2.307915631301 1.997997011523 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.169557896197 -1.980278881614 -2.848107170397 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.750960473960 -1.308115921342 0.475561113495 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.779306350471 -2.346688653507 -1.002921122464 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.457396784620 -2.348445835486 2.250270933888 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751952483092 1.305188066461 0.477129564578 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.457662450426 2.343459552862 2.252968227045 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.783300909600 2.345048391539 -0.998666714821 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.723451329989 2.672842065488 -0.968685642864 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.168183413255 1.978355025377 -2.849255350575 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.511525207938 4.721144329168 -0.700841753498 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-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 142.1995253762 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Transition state of cbutadiene and ethylene AM1 retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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(RAM1) = 0.111654754440 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.26D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.00D-08 Max=2.14D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.92D-09 Max=3.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17081 -1.10553 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36476 -1.17081 -1.10553 -0.89141 -0.80926 1 1 C 1S 0.45895 -0.28288 -0.30677 -0.28518 0.17829 2 1PX -0.07600 -0.01319 0.08157 -0.13943 0.01459 3 1PY -0.06897 0.05868 -0.18675 0.21644 0.10319 4 1PZ -0.05338 0.01550 0.06737 -0.15878 -0.01344 5 2 H 1S 0.13023 -0.09535 -0.11825 -0.16009 0.10125 6 3 C 1S 0.45895 -0.28292 0.30672 -0.28534 -0.17804 7 1PX -0.07610 -0.01309 -0.08132 -0.13915 -0.01453 8 1PY 0.06885 -0.05867 -0.18692 -0.21658 0.10349 9 1PZ -0.05339 0.01551 -0.06732 -0.15867 0.01354 10 4 C 1S 0.35488 -0.07831 0.49876 0.41034 -0.02491 11 1PX 0.04345 -0.10218 0.05757 -0.04637 -0.15575 12 1PY 0.08993 -0.02735 0.00603 -0.07465 -0.02195 13 1PZ 0.06099 -0.02355 0.06029 -0.09371 -0.03701 14 5 H 1S 0.10330 -0.01357 0.19637 0.20633 0.01466 15 6 H 1S 0.13022 -0.09537 0.11823 -0.16017 -0.10113 16 7 H 1S 0.13138 -0.00518 0.15785 0.22106 0.03191 17 8 C 1S 0.26393 0.54672 0.11353 -0.10587 0.45351 18 1PX 0.04401 -0.03346 0.03652 0.05964 -0.02967 19 1PY 0.05570 0.14902 -0.06619 -0.07592 -0.25399 20 1PZ -0.01061 0.00405 -0.01186 -0.05240 0.00256 21 9 H 1S 0.08757 0.18743 0.06098 -0.01098 0.27849 22 10 H 1S 0.09483 0.17774 0.06484 -0.04134 0.26529 23 11 C 1S 0.26393 0.54667 -0.11355 -0.10621 -0.45351 24 1PX 0.04405 -0.03336 -0.03646 0.05956 0.02986 25 1PY -0.05566 -0.14908 -0.06621 0.07583 -0.25396 26 1PZ -0.01068 0.00389 0.01185 -0.05237 -0.00293 27 12 H 1S 0.09485 0.17771 -0.06482 -0.04157 -0.26529 28 13 H 1S 0.08753 0.18739 -0.06098 -0.01122 -0.27847 29 14 C 1S 0.35486 -0.07830 -0.49870 0.41047 0.02453 30 1PX 0.04358 -0.10220 -0.05761 -0.04630 0.15573 31 1PY -0.08985 0.02720 0.00594 0.07454 -0.02187 32 1PZ 0.06104 -0.02353 -0.06032 -0.09371 0.03695 33 15 H 1S 0.13138 -0.00524 -0.15778 0.22104 -0.03190 34 16 H 1S 0.10328 -0.01357 -0.19634 0.20639 -0.01491 6 7 8 9 10 O O O O O Eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53129 -0.51040 1 1 C 1S -0.31559 0.00660 -0.01778 -0.02424 -0.01772 2 1PX -0.05882 0.13672 -0.22145 0.16017 0.15056 3 1PY -0.16477 0.29736 0.06241 -0.30069 0.04758 4 1PZ -0.10204 0.24481 -0.12935 0.14899 0.06590 5 2 H 1S -0.25890 0.26263 -0.13510 0.02453 0.10879 6 3 C 1S 0.31561 0.00668 -0.01775 -0.02410 -0.01791 7 1PX 0.05916 0.13719 -0.22139 0.15987 0.15078 8 1PY -0.16455 -0.29715 -0.06278 0.30089 -0.04734 9 1PZ 0.10189 0.24492 -0.12923 0.14905 0.06615 10 4 C 1S -0.25532 0.04409 0.00169 0.00675 0.02780 11 1PX 0.14228 0.01727 0.09306 -0.23177 -0.00162 12 1PY 0.11899 -0.32573 0.10592 -0.06224 -0.04935 13 1PZ 0.23362 0.15543 0.18248 -0.27599 -0.15045 14 5 H 1S -0.18525 0.25468 -0.06519 0.04907 0.03017 15 6 H 1S 0.25882 0.26271 -0.13507 0.02475 0.10889 16 7 H 1S -0.23662 -0.16221 -0.13243 0.23364 0.11629 17 8 C 1S 0.14455 0.00984 0.00284 -0.01551 0.01358 18 1PX -0.03262 -0.01293 0.18910 0.11716 0.11569 19 1PY -0.07655 -0.09283 0.04891 -0.19375 0.54335 20 1PZ 0.04385 0.12880 0.39728 0.23773 0.04110 21 9 H 1S 0.07145 -0.01972 -0.28834 -0.09197 -0.27850 22 10 H 1S 0.11421 0.12002 0.24046 0.23071 -0.17373 23 11 C 1S -0.14449 0.00963 0.00269 -0.01540 0.01368 24 1PX 0.03250 -0.01293 0.18935 0.11704 0.11617 25 1PY -0.07672 0.09255 -0.04933 0.19358 -0.54328 26 1PZ -0.04421 0.12873 0.39701 0.23792 0.04042 27 12 H 1S -0.11443 0.11975 0.24032 0.23078 -0.17361 28 13 H 1S -0.07139 -0.01968 -0.28831 -0.09186 -0.27856 29 14 C 1S 0.25530 0.04423 0.00177 0.00687 0.02778 30 1PX -0.14231 0.01681 0.09326 -0.23168 -0.00155 31 1PY 0.11858 0.32590 -0.10584 0.06181 0.04838 32 1PZ -0.23383 0.15512 0.18226 -0.27614 -0.15076 33 15 H 1S 0.23666 -0.16213 -0.13212 0.23368 0.11671 34 16 H 1S 0.18519 0.25477 -0.06533 0.04914 0.02942 11 12 13 14 15 O O O O O Eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43861 -0.42476 1 1 C 1S -0.05077 0.02398 0.06513 0.03577 0.01781 2 1PX 0.13917 0.28808 0.24209 0.03405 0.13611 3 1PY 0.01483 0.16836 0.01646 -0.35556 -0.01038 4 1PZ 0.20201 -0.28745 0.19403 -0.19417 0.12302 5 2 H 1S 0.14976 0.04540 0.28591 -0.24308 0.16381 6 3 C 1S 0.05072 0.02382 -0.06508 0.03600 -0.01765 7 1PX -0.13926 0.28779 -0.24285 0.03482 -0.13550 8 1PY 0.01456 -0.16790 0.01781 0.35560 -0.00922 9 1PZ -0.20164 -0.28788 -0.19377 -0.19302 -0.12427 10 4 C 1S 0.03830 -0.01062 0.04799 0.00884 0.01057 11 1PX 0.08343 0.30751 0.10605 0.07072 0.09111 12 1PY 0.45973 0.03241 -0.00022 -0.31695 -0.04485 13 1PZ -0.11641 -0.21574 0.29808 0.04770 0.22240 14 5 H 1S -0.37411 -0.08520 0.05742 0.30237 0.06842 15 6 H 1S -0.14959 0.04487 -0.28684 -0.24143 -0.16486 16 7 H 1S 0.19281 0.09769 -0.23043 -0.18249 -0.19757 17 8 C 1S 0.02214 0.00921 -0.00016 0.00241 -0.00015 18 1PX 0.00015 -0.30184 0.11025 -0.15801 -0.14458 19 1PY -0.00001 -0.04000 -0.00100 0.11469 -0.00006 20 1PZ -0.04189 0.19548 0.24075 0.04295 -0.35194 21 9 H 1S 0.03412 0.02763 -0.21529 -0.01099 0.30982 22 10 H 1S -0.02811 0.11259 0.20469 -0.03851 -0.30802 23 11 C 1S -0.02213 0.00920 0.00012 0.00237 0.00018 24 1PX 0.00057 -0.30230 -0.11073 -0.15818 0.14387 25 1PY -0.00103 0.03955 -0.00126 -0.11487 -0.00050 26 1PZ 0.04201 0.19483 -0.24096 0.04212 0.35223 27 12 H 1S 0.02785 0.11180 -0.20514 -0.03924 0.30820 28 13 H 1S -0.03479 0.02860 0.21531 -0.01028 -0.30965 29 14 C 1S -0.03824 -0.01085 -0.04787 0.00896 -0.01061 30 1PX -0.08431 0.30755 -0.10663 0.07117 -0.09013 31 1PY 0.45969 -0.03163 0.00052 0.31739 -0.04351 32 1PZ 0.11608 -0.21593 -0.29762 0.04958 -0.22246 33 15 H 1S -0.19272 0.09781 0.22979 -0.18430 0.19680 34 16 H 1S 0.37413 -0.08490 -0.05623 0.30293 -0.06701 16 17 18 19 20 O O V V V Eigenvalues -- -0.32500 -0.32393 0.02314 0.03378 0.10686 1 1 C 1S 0.00630 0.00407 0.00904 0.01859 0.06641 2 1PX 0.34625 0.19999 -0.21362 0.35772 0.29231 3 1PY 0.02594 0.04213 -0.03414 0.00819 -0.02430 4 1PZ -0.29355 -0.25536 0.19123 -0.29694 -0.28565 5 2 H 1S -0.00210 -0.06711 -0.04738 -0.01034 -0.00243 6 3 C 1S 0.00635 -0.00387 0.00908 -0.01852 -0.06633 7 1PX 0.35182 -0.18982 -0.21278 -0.35808 -0.29211 8 1PY -0.02672 0.04101 0.03381 0.00778 -0.02471 9 1PZ -0.30109 0.24673 0.19064 0.29752 0.28583 10 4 C 1S -0.03735 0.05406 -0.08897 0.00673 -0.04324 11 1PX 0.01562 -0.46690 0.48330 0.02911 0.35846 12 1PY -0.02774 0.16073 -0.15309 0.00197 -0.12567 13 1PZ 0.04256 0.25205 -0.27147 0.00988 -0.15406 14 5 H 1S 0.00985 -0.05598 0.01636 0.00343 -0.04585 15 6 H 1S -0.00419 0.06702 -0.04741 0.01010 0.00223 16 7 H 1S -0.11324 -0.00218 0.02839 0.10598 0.03939 17 8 C 1S 0.06644 -0.01708 0.03273 -0.09662 0.07850 18 1PX 0.46841 0.23914 0.23683 -0.46127 0.35321 19 1PY -0.10804 0.01387 -0.03420 0.06661 -0.04574 20 1PZ -0.17982 -0.11244 -0.09805 0.18760 -0.14447 21 9 H 1S 0.00207 -0.06681 0.06436 0.07369 -0.01084 22 10 H 1S 0.01981 -0.09115 0.05606 0.05809 -0.01814 23 11 C 1S 0.06599 0.01902 0.03249 0.09679 -0.07859 24 1PX 0.47483 -0.22510 0.23553 0.46154 -0.35295 25 1PY 0.10820 0.01665 0.03435 0.06738 -0.04626 26 1PZ -0.18354 0.10715 -0.09777 -0.18829 0.14513 27 12 H 1S 0.01682 0.09149 0.05600 -0.05770 0.01783 28 13 H 1S 0.00036 0.06704 0.06471 -0.07389 0.01126 29 14 C 1S -0.03579 -0.05522 -0.08904 -0.00691 0.04342 30 1PX 0.00176 0.46695 0.48319 -0.02789 -0.35842 31 1PY 0.02301 0.16190 0.15351 0.00231 -0.12605 32 1PZ 0.04980 -0.25055 -0.27135 -0.01057 0.15410 33 15 H 1S -0.11313 -0.00111 0.02872 -0.10582 -0.03949 34 16 H 1S 0.00810 0.05623 0.01646 -0.00354 0.04569 21 22 23 24 25 V V V V V Eigenvalues -- 0.15321 0.15512 0.16103 0.16360 0.16856 1 1 C 1S -0.13913 -0.01697 -0.02017 0.35074 -0.03590 2 1PX -0.19574 -0.01643 0.11468 0.01254 0.00440 3 1PY -0.10170 -0.01081 0.31476 -0.03163 -0.02707 4 1PZ -0.19002 -0.02490 0.04689 0.05524 -0.02498 5 2 H 1S 0.40796 0.04774 -0.22025 -0.31838 0.05250 6 3 C 1S -0.13937 -0.01675 0.02000 -0.35071 0.03565 7 1PX -0.19602 -0.01632 -0.11520 -0.01250 -0.00357 8 1PY 0.10122 0.01061 0.31472 -0.03172 -0.02663 9 1PZ -0.18977 -0.02497 -0.04691 -0.05521 0.02594 10 4 C 1S 0.01816 0.00165 -0.02396 0.32121 -0.03869 11 1PX -0.05746 -0.01053 0.05567 0.03722 0.01424 12 1PY 0.16237 0.01002 0.33208 -0.05050 -0.01982 13 1PZ -0.27143 -0.02090 -0.19447 -0.01961 0.00509 14 5 H 1S 0.16612 0.01029 0.35268 -0.29150 0.02324 15 6 H 1S 0.40799 0.04744 0.22048 0.31831 -0.05312 16 7 H 1S -0.30546 -0.02269 -0.23940 -0.25878 0.05269 17 8 C 1S 0.00515 -0.01783 0.04380 0.03208 0.40155 18 1PX -0.02189 0.17614 0.00259 -0.07396 -0.16220 19 1PY -0.00858 0.01778 0.02363 -0.02318 -0.09080 20 1PZ -0.03875 0.42183 -0.00601 0.02351 0.03744 21 9 H 1S -0.04018 0.39671 -0.02216 -0.04682 -0.39660 22 10 H 1S 0.03099 -0.35773 -0.01757 -0.04375 -0.36678 23 11 C 1S 0.00500 -0.01788 -0.04375 -0.03204 -0.40140 24 1PX -0.02189 0.17727 -0.00252 0.07407 0.16212 25 1PY 0.00846 -0.01795 0.02368 -0.02305 -0.09057 26 1PZ -0.03870 0.42159 0.00628 -0.02336 -0.03780 27 12 H 1S 0.03119 -0.35787 0.01729 0.04348 0.36675 28 13 H 1S -0.04001 0.39686 0.02233 0.04702 0.39636 29 14 C 1S 0.01809 0.00184 0.02405 -0.32152 0.04144 30 1PX -0.05735 -0.01024 -0.05608 -0.03722 -0.01420 31 1PY -0.16279 -0.01017 0.33189 -0.05074 -0.01887 32 1PZ -0.27158 -0.02119 0.19412 0.01986 -0.00577 33 15 H 1S -0.30574 -0.02305 0.23920 0.25909 -0.05481 34 16 H 1S 0.16633 0.01027 -0.35250 0.29190 -0.02608 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18787 0.18946 0.19150 0.20523 1 1 C 1S 0.05308 0.00698 -0.04458 0.29295 -0.02006 2 1PX -0.09243 -0.06578 0.21905 -0.02342 -0.00721 3 1PY 0.08149 -0.00755 -0.00060 -0.00307 0.05966 4 1PZ -0.12230 -0.10859 0.24274 0.11337 -0.00263 5 2 H 1S 0.04711 0.08843 -0.20497 -0.25511 -0.00553 6 3 C 1S 0.05372 0.00577 -0.04505 -0.29236 0.02821 7 1PX -0.09252 -0.06578 0.21927 0.02316 0.00491 8 1PY -0.08181 0.00761 0.00089 -0.00360 0.05209 9 1PZ -0.12190 -0.10906 0.24253 -0.11333 0.00181 10 4 C 1S -0.39925 0.00739 0.11669 -0.13310 0.00801 11 1PX -0.00620 -0.09138 0.08640 0.17087 0.00298 12 1PY 0.13818 -0.16807 0.39687 0.10578 -0.01028 13 1PZ 0.10807 0.02942 -0.03561 0.34340 -0.00149 14 5 H 1S 0.40705 -0.15190 0.23956 0.14990 -0.01230 15 6 H 1S 0.04640 0.08962 -0.20465 0.25457 -0.00108 16 7 H 1S 0.32041 0.03327 -0.18921 0.36557 -0.00087 17 8 C 1S -0.03778 -0.30657 -0.13540 0.02213 -0.05749 18 1PX 0.02648 0.05636 0.00987 0.03354 0.17768 19 1PY 0.02764 0.28633 0.12059 0.04201 -0.18058 20 1PZ -0.01184 -0.05029 -0.00745 0.00581 0.47596 21 9 H 1S 0.03668 0.31762 0.14516 0.01755 0.27922 22 10 H 1S 0.04471 0.36277 0.14846 -0.01078 -0.35221 23 11 C 1S -0.04054 -0.30649 -0.13524 -0.02074 0.05720 24 1PX 0.02757 0.05663 0.01008 -0.03378 -0.17753 25 1PY -0.02810 -0.28602 -0.12051 0.04329 -0.18044 26 1PZ -0.01199 -0.05038 -0.00732 -0.00554 -0.47576 27 12 H 1S 0.04703 0.36241 0.14812 0.00919 0.35236 28 13 H 1S 0.03947 0.31769 0.14519 -0.01902 -0.27867 29 14 C 1S -0.39870 0.00781 0.11689 0.13254 -0.01114 30 1PX -0.00625 -0.09230 0.08674 -0.17099 -0.00972 31 1PY -0.13830 0.16844 -0.39660 0.10547 -0.00864 32 1PZ 0.10834 0.02800 -0.03601 -0.34397 -0.00734 33 15 H 1S 0.31992 0.03198 -0.18988 -0.36540 -0.00371 34 16 H 1S 0.40671 -0.15246 0.23933 -0.14958 0.01336 31 32 33 34 V V V V Eigenvalues -- 0.20547 0.20736 0.21908 0.22257 1 1 C 1S -0.31646 0.00555 -0.15584 -0.16576 2 1PX 0.08737 -0.03365 -0.15389 0.32069 3 1PY -0.29322 -0.03747 0.54843 0.13400 4 1PZ 0.03273 -0.02541 -0.11594 0.35416 5 2 H 1S 0.25455 0.03641 0.02619 -0.23034 6 3 C 1S -0.31640 -0.00397 0.15556 0.16580 7 1PX 0.08708 0.03328 0.15323 -0.32094 8 1PY 0.29405 -0.03888 0.54893 0.13342 9 1PZ 0.03258 0.02526 0.11585 -0.35410 10 4 C 1S 0.11859 0.02975 0.16011 -0.16426 11 1PX 0.26517 -0.01026 0.14627 -0.15106 12 1PY 0.07012 -0.00762 -0.10742 -0.30697 13 1PZ 0.34353 -0.01852 0.19887 -0.07461 14 5 H 1S -0.03402 -0.01760 -0.17006 -0.10978 15 6 H 1S 0.25478 -0.03769 -0.02601 0.23030 16 7 H 1S 0.17811 -0.03675 0.07807 0.09020 17 8 C 1S -0.00158 0.27412 0.01645 0.03006 18 1PX -0.00388 0.08159 -0.02423 0.02254 19 1PY -0.00231 0.60983 0.02910 0.04413 20 1PZ 0.00037 0.12671 -0.03573 -0.00856 21 9 H 1S 0.00341 0.14685 -0.02197 -0.00380 22 10 H 1S -0.00200 -0.03350 0.02343 0.00036 23 11 C 1S -0.00160 -0.27421 -0.01638 -0.03005 24 1PX -0.00897 -0.08212 0.02422 -0.02258 25 1PY 0.00078 0.60982 0.02915 0.04411 26 1PZ -0.01256 -0.12594 0.03575 0.00860 27 12 H 1S 0.00734 0.03365 -0.02350 -0.00034 28 13 H 1S -0.00448 -0.14679 0.02189 0.00376 29 14 C 1S 0.11858 -0.03029 -0.15999 0.16427 30 1PX 0.26494 0.00889 -0.14583 0.15146 31 1PY -0.06972 -0.00731 -0.10779 -0.30679 32 1PZ 0.34331 0.01673 -0.19851 0.07471 33 15 H 1S 0.17769 0.03574 -0.07789 -0.09031 34 16 H 1S -0.03390 0.01778 0.17002 0.10982 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.21557 2 1PX 0.05059 0.98461 3 1PY 0.03359 0.02905 0.94106 4 1PZ 0.02504 -0.03421 0.00662 1.02388 5 2 H 1S 0.55217 0.41976 0.37970 0.56892 0.87855 6 3 C 1S 0.28523 0.01839 -0.47865 -0.02566 -0.04659 7 1PX 0.01774 0.40491 -0.00614 -0.25120 -0.00636 8 1PY 0.47866 0.00759 -0.64088 -0.01691 -0.06782 9 1PZ -0.02580 -0.25135 0.01676 0.33680 0.00905 10 4 C 1S -0.01569 -0.00677 0.03248 0.00987 0.04429 11 1PX -0.02352 -0.00867 0.04132 0.02724 0.07064 12 1PY -0.01780 -0.01875 0.02126 -0.00829 0.03001 13 1PZ -0.00639 0.00841 0.02662 -0.01408 0.02538 14 5 H 1S 0.05384 0.00292 -0.07764 -0.01061 -0.02782 15 6 H 1S -0.04659 -0.00643 0.06782 0.00900 -0.03004 16 7 H 1S -0.01800 -0.04992 0.01897 0.04628 0.00304 17 8 C 1S -0.00651 0.04099 0.00637 -0.03042 0.00330 18 1PX -0.01250 0.22099 0.02509 -0.17237 0.00508 19 1PY 0.00056 -0.03093 -0.00591 0.02649 -0.00040 20 1PZ 0.00532 -0.08794 -0.01264 0.06767 -0.00269 21 9 H 1S 0.00126 -0.01706 -0.00351 0.01469 0.00343 22 10 H 1S 0.00151 -0.00784 -0.00016 0.00666 0.00370 23 11 C 1S -0.00314 0.01367 0.00062 -0.01341 0.00524 24 1PX -0.00989 -0.00672 -0.00878 0.02194 0.03131 25 1PY -0.00356 0.02317 0.00333 -0.01623 0.00240 26 1PZ -0.00012 -0.00729 -0.00317 -0.00007 -0.01266 27 12 H 1S 0.00057 0.03791 0.00466 -0.02548 0.00539 28 13 H 1S 0.00994 0.03733 0.01003 -0.03887 -0.00205 29 14 C 1S 0.28520 -0.34436 0.23276 -0.24839 -0.04430 30 1PX 0.32825 0.17988 0.31156 -0.60274 -0.04866 31 1PY -0.24867 0.34932 -0.05688 0.14965 0.03837 32 1PZ 0.26816 -0.49505 0.19396 0.06803 -0.03949 33 15 H 1S -0.03278 0.06441 -0.03524 0.02878 0.09741 34 16 H 1S -0.04425 0.05453 -0.02888 0.02986 -0.03341 6 7 8 9 10 6 3 C 1S 1.21555 7 1PX 0.05061 0.98469 8 1PY -0.03349 -0.02900 0.94096 9 1PZ 0.02508 -0.03420 -0.00666 1.02391 10 4 C 1S 0.28524 -0.34402 -0.23335 -0.24835 1.25236 11 1PX 0.32790 0.18063 -0.31136 -0.60252 -0.03849 12 1PY 0.24928 -0.34926 -0.05795 -0.15038 -0.03134 13 1PZ 0.26799 -0.49466 -0.19456 0.06848 -0.03112 14 5 H 1S -0.04425 0.05443 0.02896 0.02988 0.53777 15 6 H 1S 0.55217 0.42050 -0.37898 0.56885 -0.04431 16 7 H 1S -0.03280 0.06435 0.03536 0.02882 0.53846 17 8 C 1S -0.00313 0.01367 -0.00062 -0.01343 0.02779 18 1PX -0.00991 -0.00662 0.00875 0.02186 0.14952 19 1PY 0.00354 -0.02320 0.00331 0.01628 -0.02847 20 1PZ -0.00012 -0.00725 0.00317 -0.00006 -0.05699 21 9 H 1S 0.00994 0.03720 -0.00997 -0.03877 -0.00485 22 10 H 1S 0.00056 0.03805 -0.00462 -0.02563 0.00011 23 11 C 1S -0.00652 0.04101 -0.00630 -0.03044 -0.00566 24 1PX -0.01249 0.22076 -0.02475 -0.17228 -0.02527 25 1PY -0.00056 0.03125 -0.00591 -0.02676 0.00290 26 1PZ 0.00534 -0.08805 0.01254 0.06778 0.01095 27 12 H 1S 0.00152 -0.00784 0.00015 0.00665 0.01171 28 13 H 1S 0.00126 -0.01708 0.00349 0.01471 0.01152 29 14 C 1S -0.01570 -0.00672 -0.03248 0.00989 -0.03318 30 1PX -0.02354 -0.00866 -0.04136 0.02724 0.04145 31 1PY 0.01776 0.01869 0.02121 0.00832 0.02792 32 1PZ -0.00640 0.00842 -0.02662 -0.01404 -0.02005 33 15 H 1S -0.01800 -0.04983 -0.01905 0.04626 0.00816 34 16 H 1S 0.05383 0.00275 0.07763 -0.01058 0.01416 11 12 13 14 15 11 1PX 0.93857 12 1PY -0.00816 0.98838 13 1PZ -0.00415 -0.02186 0.98984 14 5 H 1S -0.06307 -0.80854 0.11981 0.89762 15 6 H 1S -0.04858 -0.03847 -0.03946 -0.03342 0.87855 16 7 H 1S -0.22598 0.29485 -0.72220 -0.09306 0.09741 17 8 C 1S -0.13036 0.05428 0.07050 -0.00923 0.00524 18 1PX -0.43023 0.16184 0.22961 -0.02149 0.03133 19 1PY 0.10015 -0.01819 -0.05313 0.00355 -0.00236 20 1PZ 0.18711 -0.06531 -0.08686 0.00741 -0.01261 21 9 H 1S -0.00551 -0.00580 0.00227 0.00414 -0.00206 22 10 H 1S 0.00773 -0.00600 -0.00246 0.00109 0.00538 23 11 C 1S 0.00272 -0.00638 0.00385 0.01099 0.00330 24 1PX 0.00060 -0.00103 0.01003 -0.00672 0.00508 25 1PY -0.03033 0.01153 0.01723 -0.01678 0.00040 26 1PZ 0.00082 -0.00024 -0.00768 0.00237 -0.00270 27 12 H 1S -0.04356 0.01713 0.02300 -0.00631 0.00367 28 13 H 1S -0.04411 0.01794 0.02627 -0.00576 0.00344 29 14 C 1S 0.04151 -0.02789 -0.02007 0.01416 0.04429 30 1PX -0.23121 0.07218 0.12704 -0.02220 0.07064 31 1PY -0.07243 0.02738 0.04695 -0.01218 -0.02991 32 1PZ 0.12702 -0.04684 -0.10818 0.00200 0.02544 33 15 H 1S -0.00376 0.01789 0.00546 -0.00018 0.00306 34 16 H 1S -0.02223 0.01216 0.00201 0.00158 -0.02783 16 17 18 19 20 16 7 H 1S 0.89005 17 8 C 1S -0.00016 1.25008 18 1PX -0.00294 -0.00593 0.99731 19 1PY 0.00686 -0.05491 -0.00456 0.95244 20 1PZ -0.00100 0.00269 0.00182 -0.00146 1.01237 21 9 H 1S -0.00637 0.53835 -0.39767 -0.39138 -0.59421 22 10 H 1S 0.00143 0.53979 0.12813 -0.39299 0.70280 23 11 C 1S -0.01030 0.28904 0.06693 0.48137 -0.02635 24 1PX -0.06446 0.06718 0.63655 -0.04832 -0.19782 25 1PY -0.00777 -0.48128 0.04960 -0.65246 -0.01964 26 1PZ 0.02399 -0.02695 -0.19819 0.01841 0.22085 27 12 H 1S 0.00187 -0.04120 -0.01825 -0.06478 0.00685 28 13 H 1S 0.00657 -0.04361 -0.02857 -0.06715 0.01351 29 14 C 1S 0.00815 -0.00567 -0.02527 -0.00295 0.01095 30 1PX -0.00371 0.00271 0.00053 0.03033 0.00082 31 1PY -0.01786 0.00638 0.00099 0.01156 0.00026 32 1PZ 0.00548 0.00385 0.01000 -0.01721 -0.00763 33 15 H 1S 0.04641 -0.01030 -0.06441 0.00766 0.02391 34 16 H 1S -0.00016 0.01099 -0.00680 0.01678 0.00242 21 22 23 24 25 21 9 H 1S 0.89540 22 10 H 1S -0.09453 0.89197 23 11 C 1S -0.04358 -0.04121 1.25010 24 1PX -0.02851 -0.01832 -0.00594 0.99720 25 1PY 0.06711 0.06476 0.05491 0.00458 0.95243 26 1PZ 0.01357 0.00696 0.00272 0.00185 0.00140 27 12 H 1S 0.09915 -0.04280 0.53974 0.12833 0.39218 28 13 H 1S -0.04193 0.09908 0.53835 -0.39855 0.39183 29 14 C 1S 0.01147 0.01178 0.02785 0.14949 0.02870 30 1PX -0.04391 -0.04373 -0.13037 -0.42975 -0.10070 31 1PY -0.01790 -0.01725 -0.05441 -0.16212 -0.01849 32 1PZ 0.02618 0.02308 0.07052 0.22953 0.05343 33 15 H 1S 0.00657 0.00187 -0.00019 -0.00303 -0.00689 34 16 H 1S -0.00573 -0.00634 -0.00923 -0.02147 -0.00358 26 27 28 29 30 26 1PZ 1.01238 27 12 H 1S 0.70328 0.89202 28 13 H 1S -0.59327 -0.09451 0.89535 29 14 C 1S -0.05720 0.00007 -0.00484 1.25240 30 1PX 0.18750 0.00783 -0.00553 -0.03860 0.93853 31 1PY 0.06568 0.00602 0.00579 0.03127 0.00810 32 1PZ -0.08704 -0.00252 0.00226 -0.03112 -0.00413 33 15 H 1S -0.00091 0.00153 -0.00646 0.53841 -0.22528 34 16 H 1S 0.00746 0.00108 0.00411 0.53780 -0.06412 31 32 33 34 31 1PY 0.98842 32 1PZ 0.02186 0.98976 33 15 H 1S -0.29564 -0.72215 0.89008 34 16 H 1S 0.80851 0.11923 -0.09308 0.89759 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.21557 2 1PX 0.00000 0.98461 3 1PY 0.00000 0.00000 0.94106 4 1PZ 0.00000 0.00000 0.00000 1.02388 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87855 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.21555 7 1PX 0.00000 0.98469 8 1PY 0.00000 0.00000 0.94096 9 1PZ 0.00000 0.00000 0.00000 1.02391 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.25236 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.93857 12 1PY 0.00000 0.98838 13 1PZ 0.00000 0.00000 0.98984 14 5 H 1S 0.00000 0.00000 0.00000 0.89762 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.87855 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.89005 17 8 C 1S 0.00000 1.25008 18 1PX 0.00000 0.00000 0.99731 19 1PY 0.00000 0.00000 0.00000 0.95244 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01237 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.89540 22 10 H 1S 0.00000 0.89197 23 11 C 1S 0.00000 0.00000 1.25010 24 1PX 0.00000 0.00000 0.00000 0.99720 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95243 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.01238 27 12 H 1S 0.00000 0.89202 28 13 H 1S 0.00000 0.00000 0.89535 29 14 C 1S 0.00000 0.00000 0.00000 1.25240 30 1PX 0.00000 0.00000 0.00000 0.00000 0.93853 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.98842 32 1PZ 0.00000 0.98976 33 15 H 1S 0.00000 0.00000 0.89008 34 16 H 1S 0.00000 0.00000 0.00000 0.89759 Gross orbital populations: 1 1 1 C 1S 1.21557 2 1PX 0.98461 3 1PY 0.94106 4 1PZ 1.02388 5 2 H 1S 0.87855 6 3 C 1S 1.21555 7 1PX 0.98469 8 1PY 0.94096 9 1PZ 1.02391 10 4 C 1S 1.25236 11 1PX 0.93857 12 1PY 0.98838 13 1PZ 0.98984 14 5 H 1S 0.89762 15 6 H 1S 0.87855 16 7 H 1S 0.89005 17 8 C 1S 1.25008 18 1PX 0.99731 19 1PY 0.95244 20 1PZ 1.01237 21 9 H 1S 0.89540 22 10 H 1S 0.89197 23 11 C 1S 1.25010 24 1PX 0.99720 25 1PY 0.95243 26 1PZ 1.01238 27 12 H 1S 0.89202 28 13 H 1S 0.89535 29 14 C 1S 1.25240 30 1PX 0.93853 31 1PY 0.98842 32 1PZ 0.98976 33 15 H 1S 0.89008 34 16 H 1S 0.89759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897619 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878546 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890049 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895399 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891969 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212117 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892019 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.895352 0.000000 0.000000 0.000000 14 C 0.000000 4.169113 0.000000 0.000000 15 H 0.000000 0.000000 0.890077 0.000000 16 H 0.000000 0.000000 0.000000 0.897594 Mulliken charges: 1 1 C -0.165124 2 H 0.121453 3 C -0.165115 4 C -0.169159 5 H 0.102381 6 H 0.121454 7 H 0.109951 8 C -0.212200 9 H 0.104601 10 H 0.108031 11 C -0.212117 12 H 0.107981 13 H 0.104648 14 C -0.169113 15 H 0.109923 16 H 0.102406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043671 3 C -0.043661 4 C 0.043173 8 C 0.000433 11 C 0.000511 14 C 0.043215 APT charges: 1 1 C -0.169016 2 H 0.101521 3 C -0.168881 4 C -0.032920 5 H 0.067351 6 H 0.101514 7 H 0.044947 8 C -0.129183 9 H 0.064603 10 H 0.052488 11 C -0.128993 12 H 0.052379 13 H 0.064689 14 C -0.032801 15 H 0.044891 16 H 0.067372 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067495 3 C -0.067367 4 C 0.079378 8 C -0.012092 11 C -0.011925 14 C 0.079462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0001 Z= -0.1264 Tot= 0.5605 N-N= 1.421995253762D+02 E-N=-2.403665538607D+02 KE=-2.140091011939D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364762 -1.261677 2 O -1.170806 -1.078557 3 O -1.105531 -1.020862 4 O -0.891414 -0.835285 5 O -0.809258 -0.780110 6 O -0.684092 -0.665226 7 O -0.618385 -0.591943 8 O -0.583998 -0.562629 9 O -0.531289 -0.480863 10 O -0.510405 -0.470230 11 O -0.497321 -0.486417 12 O -0.468901 -0.442224 13 O -0.455673 -0.463421 14 O -0.438614 -0.435609 15 O -0.424761 -0.446482 16 O -0.324997 -0.336098 17 O -0.323933 -0.342823 18 V 0.023144 -0.237147 19 V 0.033780 -0.234102 20 V 0.106859 -0.192969 21 V 0.153207 -0.254719 22 V 0.155120 -0.251531 23 V 0.161033 -0.223789 24 V 0.163598 -0.269503 25 V 0.168557 -0.269033 26 V 0.169787 -0.255422 27 V 0.187868 -0.231507 28 V 0.189464 -0.193620 29 V 0.191501 -0.216979 30 V 0.205232 -0.191958 31 V 0.205468 -0.160601 32 V 0.207361 -0.129336 33 V 0.219084 -0.117705 34 V 0.222569 -0.139088 Total kinetic energy from orbitals=-2.140091011939D+01 Exact polarizability: 66.755 -0.007 74.365 8.398 0.005 41.025 Approx polarizability: 55.339 -0.004 63.274 7.306 0.007 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.9878 -4.2994 -2.9273 -1.9697 -0.0031 0.0227 Low frequencies --- 0.0506 147.1574 246.6534 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3299787 1.4057476 1.2376204 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.9878 147.1573 246.6534 Red. masses -- 6.2253 1.9526 4.8551 Frc consts -- 3.3521 0.0249 0.1740 IR Inten -- 5.6229 0.2689 0.3403 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 2 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 3 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 4 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 5 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 6 1 0.12 -0.05 -0.13 -0.02 0.09 0.11 0.22 -0.03 -0.09 7 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 8 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.02 0.23 0.03 9 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 10 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 11 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 12 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 13 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 14 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 15 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 16 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.3827 389.5513 422.0181 Red. masses -- 2.8224 2.8254 2.0642 Frc consts -- 0.1234 0.2526 0.2166 IR Inten -- 0.4656 0.0430 2.4963 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 -0.39 -0.01 0.35 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 0.03 -0.12 4 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 5 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 6 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 7 1 -0.12 -0.12 0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 8 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 9 1 -0.03 0.00 -0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 10 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 12 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 13 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 14 6 -0.03 0.03 0.15 -0.01 -0.24 -0.05 0.04 0.00 -0.05 15 1 -0.12 0.12 0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 16 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 7 8 9 A A A Frequencies -- 506.0493 629.5731 685.3294 Red. masses -- 3.5557 2.0821 1.0989 Frc consts -- 0.5365 0.4862 0.3041 IR Inten -- 0.8511 0.5511 1.2979 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 5 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 6 1 -0.25 0.06 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 7 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 8 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 9 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 10 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 11 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 13 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 14 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 0.01 15 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 16 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.3893 816.6837 876.2658 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2589 0.3674 0.3689 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 2 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 3 6 0.05 0.00 -0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 4 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 5 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 6 1 -0.31 0.03 0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 7 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.03 0.01 -0.01 8 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 9 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 10 1 0.01 0.01 0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 11 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 12 1 0.01 -0.01 0.02 -0.04 -0.01 0.03 -0.09 -0.42 0.26 13 1 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 14 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 15 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 16 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1312 923.2174 938.4320 Red. masses -- 1.2151 1.1520 1.0717 Frc consts -- 0.6009 0.5785 0.5561 IR Inten -- 2.2759 29.2332 0.9513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 4 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 5 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 6 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 7 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.05 0.00 -0.02 8 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 9 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.23 10 1 -0.28 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 13 1 -0.29 -0.05 0.14 -0.08 0.01 0.05 -0.42 -0.03 0.22 14 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 15 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.03 16 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 16 17 18 A A A Frequencies -- 984.3547 992.4625 1046.2960 Red. masses -- 1.4585 1.2845 1.0831 Frc consts -- 0.8326 0.7454 0.6986 IR Inten -- 4.6361 2.4820 1.3693 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 4 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 5 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 6 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 7 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 8 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.02 9 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.06 -0.17 10 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.02 12 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 13 1 -0.01 -0.02 0.00 0.12 0.03 -0.05 -0.32 -0.07 0.17 14 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 16 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 19 20 21 A A A Frequencies -- 1088.4704 1100.5564 1101.0693 Red. masses -- 1.5750 1.2095 1.3573 Frc consts -- 1.0994 0.8631 0.9695 IR Inten -- 0.1030 34.6857 0.6519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.08 0.00 -0.02 -0.03 0.02 0.03 0.01 2 1 0.01 0.21 -0.02 -0.01 -0.06 0.01 0.00 0.13 -0.04 3 6 -0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 4 6 -0.04 -0.09 0.05 -0.07 0.03 0.05 0.04 -0.06 -0.02 5 1 -0.21 -0.11 -0.36 0.31 -0.04 -0.12 -0.34 -0.01 -0.03 6 1 -0.01 0.21 0.02 -0.01 0.03 0.00 0.00 0.14 0.04 7 1 0.37 0.22 0.02 0.36 -0.07 -0.12 -0.19 0.18 0.13 8 6 -0.04 0.01 0.01 -0.05 0.01 0.02 0.07 -0.01 -0.02 9 1 0.12 -0.04 -0.06 0.34 -0.10 -0.17 -0.23 0.08 0.11 10 1 0.20 -0.02 -0.04 0.39 -0.11 -0.12 -0.25 0.03 0.06 11 6 0.04 0.01 -0.01 -0.03 0.00 0.02 -0.08 -0.02 0.03 12 1 -0.19 -0.01 0.04 0.31 0.10 -0.10 0.35 0.06 -0.09 13 1 -0.12 -0.04 0.06 0.27 0.08 -0.14 0.32 0.11 -0.15 14 6 0.04 -0.09 -0.05 -0.05 -0.01 0.04 -0.06 -0.06 0.03 15 1 -0.37 0.22 -0.02 0.31 0.03 -0.09 0.29 0.19 -0.16 16 1 0.21 -0.11 0.36 0.21 0.04 -0.13 0.42 0.00 0.00 22 23 24 A A A Frequencies -- 1170.6168 1208.3410 1268.0216 Red. masses -- 1.4781 1.1967 1.1692 Frc consts -- 1.1934 1.0295 1.1076 IR Inten -- 0.0809 0.2403 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 5 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 6 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 7 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 8 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 10 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 11 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 13 1 0.12 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 14 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 15 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 -0.02 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.6929 1370.8386 1393.0430 Red. masses -- 1.1965 1.2484 1.1026 Frc consts -- 1.2919 1.3823 1.2607 IR Inten -- 0.0220 0.4076 0.7279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 2 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 3 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 4 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 5 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 6 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 7 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 8 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 9 1 -0.08 0.39 -0.16 -0.02 -0.26 0.17 -0.02 0.17 -0.12 10 1 0.07 0.39 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 11 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 12 1 0.07 -0.38 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 13 1 -0.08 -0.39 -0.16 -0.02 0.25 0.17 0.02 0.17 0.12 14 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 15 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 16 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 28 29 30 A A A Frequencies -- 1395.5812 1484.0694 1540.6522 Red. masses -- 1.1157 1.8389 3.7976 Frc consts -- 1.2803 2.3862 5.3109 IR Inten -- 0.2969 0.9723 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 2 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 4 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 -0.06 0.04 0.01 5 1 0.10 0.01 0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 6 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 7 1 0.08 0.17 0.04 -0.02 -0.42 -0.07 0.19 -0.02 -0.08 8 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 9 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 10 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 12 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 13 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 14 6 0.01 -0.01 0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 15 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 16 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.7237 1720.5203 3144.7613 Red. masses -- 6.6528 8.8692 1.0978 Frc consts -- 11.1914 15.4687 6.3969 IR Inten -- 3.8901 0.0615 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.05 -0.07 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 5 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.08 -0.01 6 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 7 1 -0.07 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.05 -0.15 8 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 9 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.24 0.26 0.34 10 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 12 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 13 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.35 14 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 15 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 16 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 34 35 36 A A A Frequencies -- 3149.3364 3150.8192 3174.3202 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3916 6.3837 6.5822 IR Inten -- 2.9785 0.8243 7.5639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 0.16 0.15 0.21 0.17 0.15 0.22 0.02 0.02 0.03 3 6 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.00 0.00 0.00 4 6 0.01 -0.03 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 5 1 0.04 0.27 -0.02 -0.04 -0.32 0.02 0.00 0.04 -0.01 6 1 0.12 -0.11 0.15 -0.21 0.18 -0.27 0.05 -0.04 0.06 7 1 -0.14 0.16 -0.46 0.16 -0.18 0.52 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 0.06 9 1 0.04 0.04 0.06 0.07 0.08 0.10 -0.28 -0.30 -0.40 10 1 0.01 -0.03 0.05 0.02 -0.07 0.12 -0.05 0.22 -0.34 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 12 1 0.00 0.00 0.00 -0.02 -0.08 -0.12 -0.05 -0.21 -0.33 13 1 0.01 -0.01 0.01 -0.08 0.09 -0.12 -0.28 0.30 -0.40 14 6 0.01 0.04 0.05 0.01 0.03 0.03 0.00 0.00 0.00 15 1 -0.17 -0.20 -0.58 -0.11 -0.13 -0.38 0.00 -0.01 -0.02 16 1 0.04 -0.34 -0.02 0.03 -0.23 -0.02 0.01 -0.06 -0.01 37 38 39 A A A Frequencies -- 3174.6299 3183.4848 3187.2691 Red. masses -- 1.0852 1.0859 1.0505 Frc consts -- 6.4439 6.4842 6.2878 IR Inten -- 12.4126 42.2169 18.2932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.43 0.35 0.31 0.45 0.04 0.04 0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 5 1 0.03 0.22 -0.02 -0.01 -0.10 0.00 0.01 0.07 -0.01 6 1 -0.33 0.28 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 7 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 9 1 -0.01 -0.01 -0.02 0.05 0.05 0.07 -0.19 -0.18 -0.29 10 1 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.08 -0.27 0.48 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.01 0.01 -0.01 -0.02 -0.04 0.09 0.28 0.50 13 1 -0.01 0.01 -0.01 0.05 -0.05 0.07 -0.20 0.19 -0.29 14 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 15 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.07 16 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.08 -0.01 40 41 42 A A A Frequencies -- 3195.9692 3197.9117 3198.6436 Red. masses -- 1.0517 1.0548 1.0505 Frc consts -- 6.3293 6.3554 6.3325 IR Inten -- 2.1902 4.9857 40.1910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.01 0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.02 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 5 1 -0.05 -0.44 0.06 0.06 0.57 -0.08 0.05 0.44 -0.06 6 1 -0.02 0.01 -0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 7 1 -0.07 0.10 -0.25 0.08 -0.12 0.27 0.07 -0.10 0.25 8 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 9 1 0.15 0.15 0.22 0.01 0.01 0.02 0.19 0.19 0.28 10 1 -0.05 0.17 -0.30 0.00 0.00 0.00 -0.06 0.20 -0.35 11 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 12 1 0.05 0.16 0.28 -0.02 -0.06 -0.10 0.06 0.19 0.33 13 1 -0.14 0.14 -0.21 0.07 -0.06 0.10 -0.17 0.17 -0.26 14 6 -0.01 0.03 -0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 15 1 0.08 0.11 0.26 0.09 0.13 0.31 -0.05 -0.07 -0.17 16 1 0.05 -0.47 -0.07 0.07 -0.64 -0.09 -0.03 0.29 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.39547 467.74555 735.39684 X 0.99964 -0.00027 0.02694 Y 0.00027 1.00000 0.00003 Z -0.02694 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37624 3.85838 2.45411 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.0 (Joules/Mol) 88.86831 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.73 354.88 391.90 560.48 607.19 (Kelvin) 728.09 905.81 986.03 1049.43 1175.02 1260.75 1318.11 1328.30 1350.19 1416.27 1427.93 1505.38 1566.06 1583.45 1584.19 1684.25 1738.53 1824.40 1947.66 1972.33 2004.28 2007.93 2135.24 2216.65 2431.13 2475.44 4524.60 4531.19 4533.32 4567.13 4567.58 4580.32 4585.76 4598.28 4601.08 4602.13 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.991 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208033D-51 -51.681868 -119.001899 Total V=0 0.287726D+14 13.458980 30.990446 Vib (Bot) 0.527917D-64 -64.277435 -148.004263 Vib (Bot) 1 0.137903D+01 0.139573 0.321378 Vib (Bot) 2 0.792527D+00 -0.100986 -0.232529 Vib (Bot) 3 0.708657D+00 -0.149564 -0.344383 Vib (Bot) 4 0.461014D+00 -0.336286 -0.774326 Vib (Bot) 5 0.415428D+00 -0.381504 -0.878445 Vib (Bot) 6 0.323029D+00 -0.490758 -1.130013 Vib (V=0) 0.730152D+01 0.863413 1.988082 Vib (V=0) 1 0.196687D+01 0.293776 0.676445 Vib (V=0) 2 0.143707D+01 0.157478 0.362606 Vib (V=0) 3 0.136729D+01 0.135861 0.312832 Vib (V=0) 4 0.118010D+01 0.071918 0.165598 Vib (V=0) 5 0.115006D+01 0.060721 0.139816 Vib (V=0) 6 0.109527D+01 0.039522 0.091002 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134825D+06 5.129769 11.811730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068847 -0.000016993 0.000007320 2 1 -0.000004751 0.000003915 -0.000011779 3 6 0.000061166 -0.000006376 -0.000010022 4 6 0.000015685 0.000044873 0.000020050 5 1 0.000006481 0.000001071 -0.000011258 6 1 0.000000136 -0.000000399 0.000008311 7 1 -0.000023212 -0.000025812 -0.000054225 8 6 -0.000055496 0.000030043 0.000036897 9 1 0.000034253 -0.000047208 0.000008120 10 1 0.000002420 0.000002627 0.000002897 11 6 0.000002426 -0.000019421 0.000025047 12 1 0.000001181 -0.000007215 0.000003690 13 1 0.000011496 0.000033685 -0.000034944 14 6 0.000029288 0.000017481 -0.000024510 15 1 -0.000016334 -0.000006279 0.000030749 16 1 0.000004108 -0.000003989 0.000003658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068847 RMS 0.000025677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060220 RMS 0.000019944 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.38538 0.00635 0.01191 0.01331 0.01456 Eigenvalues --- 0.02029 0.02045 0.02783 0.03237 0.03270 Eigenvalues --- 0.03357 0.03886 0.04573 0.08242 0.08629 Eigenvalues --- 0.08751 0.09940 0.09957 0.10999 0.11030 Eigenvalues --- 0.11403 0.11970 0.12506 0.12863 0.14788 Eigenvalues --- 0.15296 0.16474 0.19242 0.32807 0.34532 Eigenvalues --- 0.35240 0.35308 0.35877 0.36462 0.37091 Eigenvalues --- 0.37233 0.38089 0.38858 0.59865 0.63949 Eigenvalues --- 0.65872 0.79730 Eigenvectors required to have negative eigenvalues: A22 A10 A18 A14 R11 1 -0.37580 -0.37564 -0.31914 -0.31906 0.26897 R2 R3 R4 D21 D18 1 -0.21569 0.19952 0.19948 0.19316 -0.19283 Angle between quadratic step and forces= 73.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073690 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64079 0.00006 0.00000 0.00006 0.00006 2.64085 R3 2.61135 -0.00002 0.00000 -0.00002 -0.00002 2.61134 R4 2.61130 -0.00001 0.00000 0.00004 0.00004 2.61134 R5 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.07998 0.00004 0.00000 0.00017 0.00017 2.08015 R8 4.37407 0.00005 0.00000 0.00201 0.00201 4.37608 R9 2.07895 0.00005 0.00000 0.00016 0.00016 2.07911 R10 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R11 2.61330 -0.00002 0.00000 0.00002 0.00002 2.61333 R12 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R13 2.07917 -0.00003 0.00000 -0.00006 -0.00006 2.07911 R14 4.37874 -0.00001 0.00000 -0.00267 -0.00267 4.37608 R15 2.08019 -0.00002 0.00000 -0.00004 -0.00004 2.08015 R16 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A1 2.06629 0.00000 0.00000 0.00005 0.00005 2.06635 A2 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A3 2.11510 0.00000 0.00000 -0.00003 -0.00003 2.11507 A4 2.11518 0.00000 0.00000 -0.00012 -0.00012 2.11507 A5 2.06631 0.00000 0.00000 0.00003 0.00003 2.06635 A6 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A7 2.09432 0.00000 0.00000 0.00006 0.00006 2.09438 A8 2.11644 -0.00001 0.00000 -0.00029 -0.00029 2.11615 A9 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A10 1.40269 0.00004 0.00000 -0.00103 -0.00103 1.40167 A11 2.01213 0.00000 0.00000 -0.00014 -0.00014 2.01199 A12 2.09417 0.00001 0.00000 0.00007 0.00007 2.09424 A13 2.09461 0.00000 0.00000 -0.00005 -0.00005 2.09455 A14 1.38126 0.00005 0.00000 -0.00041 -0.00041 1.38085 A15 2.09451 0.00000 0.00000 0.00004 0.00004 2.09455 A16 2.09427 0.00001 0.00000 -0.00003 -0.00003 2.09424 A17 2.01190 -0.00001 0.00000 0.00009 0.00009 2.01199 A18 1.38011 0.00005 0.00000 0.00074 0.00074 1.38085 A19 2.11590 0.00001 0.00000 0.00024 0.00024 2.11615 A20 2.09445 0.00000 0.00000 -0.00007 -0.00007 2.09438 A21 2.00278 -0.00001 0.00000 -0.00014 -0.00014 2.00265 A22 1.40083 0.00005 0.00000 0.00084 0.00084 1.40167 D1 2.96422 0.00001 0.00000 0.00045 0.00045 2.96467 D2 -0.00055 0.00001 0.00000 0.00055 0.00055 0.00000 D3 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D4 -2.96501 0.00000 0.00000 0.00034 0.00034 -2.96467 D5 2.71687 -0.00001 0.00000 -0.00036 -0.00036 2.71651 D6 -0.01078 0.00000 0.00000 -0.00045 -0.00045 -0.01123 D7 -0.60405 0.00000 0.00000 -0.00014 -0.00014 -0.60419 D8 2.95148 0.00000 0.00000 -0.00023 -0.00023 2.95126 D9 -2.95085 -0.00001 0.00000 -0.00041 -0.00041 -2.95126 D10 0.60395 0.00000 0.00000 0.00024 0.00024 0.60419 D11 0.01175 -0.00001 0.00000 -0.00052 -0.00052 0.01123 D12 -2.71665 0.00000 0.00000 0.00013 0.00013 -2.71651 D13 -2.14159 0.00000 0.00000 -0.00060 -0.00060 -2.14219 D14 1.39295 0.00001 0.00000 0.00000 0.00000 1.39295 D15 0.84756 0.00002 0.00000 0.00087 0.00087 0.84843 D16 -1.98226 -0.00001 0.00000 -0.00082 -0.00082 -1.98308 D17 1.58372 -0.00002 0.00000 -0.00050 -0.00050 1.58322 D18 2.69799 0.00001 0.00000 -0.00119 -0.00119 2.69679 D19 0.00147 0.00000 0.00000 -0.00147 -0.00147 0.00000 D20 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 D21 -2.69568 -0.00001 0.00000 -0.00111 -0.00111 -2.69679 D22 -1.58304 0.00002 0.00000 -0.00018 -0.00018 -1.58322 D23 1.98351 0.00002 0.00000 -0.00043 -0.00043 1.98308 D24 -0.84931 0.00001 0.00000 0.00088 0.00088 -0.84843 D25 2.14234 0.00001 0.00000 -0.00015 -0.00015 2.14219 D26 -1.39289 0.00001 0.00000 -0.00006 -0.00006 -1.39295 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 20:22:48 2016.