Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7440. 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 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactantsprodu ctofdielsalder(AM1)MO2.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt freq am1 geom=connectivity gfprint pop=full ------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41173 0.69293 -0.6997 C -1.73154 0.38535 -0.70733 C -2.3145 -0.53287 0.38291 C -1.5077 -1.03333 1.34995 C 0.53123 -0.74343 1.54643 C 1.07392 -0.05092 0.56931 H -0.46564 -0.79048 1.35597 H -1.91274 -1.67132 2.10745 H -3.35656 -0.77572 0.37688 H -2.36856 0.78049 -1.47086 H 0.22529 0.29779 0.06382 H -0.00668 1.33091 -1.45721 H 1.46019 -0.52281 -0.31434 H 0.44936 -1.81321 1.50654 H 0.14458 -0.27151 2.4299 H 1.15618 1.01882 0.60939 Add virtual bond connecting atoms H7 and C5 Dist= 1.92D+00. Add virtual bond connecting atoms H11 and C6 Dist= 1.98D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,11) 1.07 estimate D2E/DX2 ! ! R3 R(1,12) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,10) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(4,7) 1.07 estimate D2E/DX2 ! ! R9 R(4,8) 1.07 estimate D2E/DX2 ! ! R10 R(5,6) 1.3149 estimate D2E/DX2 ! ! R11 R(5,7) 1.016 estimate D2E/DX2 ! ! R12 R(5,14) 1.0736 estimate D2E/DX2 ! ! R13 R(5,15) 1.0736 estimate D2E/DX2 ! ! R14 R(6,11) 1.0475 estimate D2E/DX2 ! ! R15 R(6,13) 1.0736 estimate D2E/DX2 ! ! R16 R(6,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(11,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,10) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,4,8) 120.0 estimate D2E/DX2 ! ! A13 A(6,5,7) 106.861 estimate D2E/DX2 ! ! A14 A(6,5,14) 121.9139 estimate D2E/DX2 ! ! A15 A(6,5,15) 121.9139 estimate D2E/DX2 ! ! A16 A(7,5,14) 82.65 estimate D2E/DX2 ! ! A17 A(7,5,15) 79.7038 estimate D2E/DX2 ! ! A18 A(14,5,15) 116.1722 estimate D2E/DX2 ! ! A19 A(5,6,11) 101.5113 estimate D2E/DX2 ! ! A20 A(5,6,13) 121.9139 estimate D2E/DX2 ! ! A21 A(5,6,16) 121.9139 estimate D2E/DX2 ! ! A22 A(11,6,13) 92.3274 estimate D2E/DX2 ! ! A23 A(11,6,16) 75.4275 estimate D2E/DX2 ! ! A24 A(13,6,16) 116.1722 estimate D2E/DX2 ! ! A25 A(1,11,6) 161.7289 estimate D2E/DX2 ! ! A26 L(4,7,5,1,-1) 194.5353 estimate D2E/DX2 ! ! A27 L(4,7,5,1,-2) 182.4067 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(11,1,2,10) 179.9999 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 179.9999 estimate D2E/DX2 ! ! D4 D(12,1,2,10) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,11,6) 152.739 estimate D2E/DX2 ! ! D6 D(12,1,11,6) -27.261 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0002 estimate D2E/DX2 ! ! D8 D(1,2,3,9) -179.9999 estimate D2E/DX2 ! ! D9 D(10,2,3,4) -179.9998 estimate D2E/DX2 ! ! D10 D(10,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,7) 0.0001 estimate D2E/DX2 ! ! D12 D(2,3,4,8) -180.0 estimate D2E/DX2 ! ! D13 D(9,3,4,7) -179.9998 estimate D2E/DX2 ! ! D14 D(9,3,4,8) 0.0001 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -3.7498 estimate D2E/DX2 ! ! D16 D(3,4,5,14) -123.3118 estimate D2E/DX2 ! ! D17 D(3,4,5,15) 115.884 estimate D2E/DX2 ! ! D18 D(8,4,5,6) 174.8653 estimate D2E/DX2 ! ! D19 D(8,4,5,14) 55.3034 estimate D2E/DX2 ! ! D20 D(8,4,5,15) -65.5009 estimate D2E/DX2 ! ! D21 D(7,5,6,11) 8.3519 estimate D2E/DX2 ! ! D22 D(7,5,6,13) -91.7651 estimate D2E/DX2 ! ! D23 D(7,5,6,16) 88.2349 estimate D2E/DX2 ! ! D24 D(14,5,6,11) 100.1439 estimate D2E/DX2 ! ! D25 D(14,5,6,13) 0.0269 estimate D2E/DX2 ! ! D26 D(14,5,6,16) -179.9731 estimate D2E/DX2 ! ! D27 D(15,5,6,11) -79.8561 estimate D2E/DX2 ! ! D28 D(15,5,6,13) -179.9731 estimate D2E/DX2 ! ! D29 D(15,5,6,16) 0.0269 estimate D2E/DX2 ! ! D30 D(5,6,11,1) -160.4882 estimate D2E/DX2 ! ! D31 D(13,6,11,1) -37.2433 estimate D2E/DX2 ! ! D32 D(16,6,11,1) 79.2147 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 85 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411729 0.692928 -0.699704 2 6 0 -1.731543 0.385353 -0.707333 3 6 0 -2.314503 -0.532870 0.382907 4 6 0 -1.507696 -1.033329 1.349949 5 6 0 0.531232 -0.743427 1.546432 6 6 0 1.073920 -0.050924 0.569312 7 1 0 -0.465636 -0.790480 1.355975 8 1 0 -1.912740 -1.671316 2.107453 9 1 0 -3.356563 -0.775717 0.376883 10 1 0 -2.368559 0.780494 -1.470860 11 1 0 0.225286 0.297789 0.063825 12 1 0 -0.006685 1.330912 -1.457210 13 1 0 1.460186 -0.522805 -0.314345 14 1 0 0.449361 -1.813206 1.506544 15 1 0 0.144583 -0.271509 2.429902 16 1 0 1.156175 1.018819 0.609387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509019 1.540000 0.000000 4 C 2.895200 2.509019 1.355200 0.000000 5 C 2.827971 3.387293 3.081612 2.068786 0.000000 6 C 2.090663 3.113002 3.427598 2.870411 1.314852 7 H 2.535590 2.691159 2.105120 1.070000 1.015990 8 H 3.965200 3.490808 2.105120 1.070000 2.673709 9 H 3.462370 2.272510 1.070000 2.105120 4.060030 10 H 2.105120 1.070000 2.272510 3.462370 4.453670 11 H 1.070000 2.105120 2.691159 2.535590 1.837351 12 H 1.070000 2.105120 3.490808 3.965200 3.689729 13 H 2.265077 3.341605 3.838559 3.440760 2.091440 14 H 3.448147 3.806738 3.246654 2.112534 1.073649 15 H 3.321755 3.713968 3.210234 2.115820 1.073649 16 H 2.068393 3.236347 3.808496 3.443248 2.091440 6 7 8 9 10 6 C 0.000000 7 H 1.880430 0.000000 8 H 3.729838 1.853294 0.000000 9 H 4.493499 3.052261 2.425200 0.000000 10 H 4.087079 3.752342 4.361590 2.610000 0.000000 11 H 1.047519 1.825200 3.553160 3.752342 3.052261 12 H 2.680292 3.553160 5.035200 4.361590 2.425200 13 H 1.073649 2.563281 4.308226 4.872662 4.206590 14 H 2.091440 1.380529 2.441463 4.103361 4.851071 15 H 2.091440 1.339783 2.509185 4.089882 4.757997 16 H 1.073649 2.541895 4.347329 4.862018 4.099753 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 H 1.530151 2.625665 0.000000 14 H 2.566700 4.344801 2.450008 0.000000 15 H 2.434940 4.207169 3.053661 1.822720 0.000000 16 H 1.297720 2.391750 1.822720 3.053661 2.450008 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 0.269175 1.451193 -0.039393 2 6 0 1.461453 0.808560 0.006034 3 6 0 1.506375 -0.730691 0.023019 4 6 0 0.353628 -1.442599 -0.007465 5 6 0 -1.574453 -0.693205 -0.035557 6 6 0 -1.645199 0.616476 0.056994 7 1 0 -0.587736 -0.935208 -0.043337 8 1 0 0.384840 -2.512079 0.004336 9 1 0 2.447739 -1.238082 0.058887 10 1 0 2.371605 1.370648 0.030101 11 1 0 -0.640978 0.889105 -0.063462 12 1 0 0.237963 2.520672 -0.051192 13 1 0 -1.712467 1.115657 1.005158 14 1 0 -1.581070 -1.324738 0.832686 15 1 0 -1.506758 -1.192365 -0.983702 16 1 0 -1.639009 1.247987 -0.811267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9461312 3.5097346 2.1121484 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.508666601926 2.742356768039 -0.074442513143 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 C2 Shell 2 SP 6 bf 5 - 8 2.761745384324 1.527957112375 0.011402932374 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 C3 Shell 3 SP 6 bf 9 - 12 2.846635658459 -1.380805650306 0.043499669632 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 13 - 16 0.668260560068 -2.726117276660 -0.014107593603 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 C5 Shell 5 SP 6 bf 17 - 20 -2.975284755371 -1.309967964010 -0.067192848677 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 C6 Shell 6 SP 6 bf 21 - 24 -3.108975838308 1.164970945507 0.107703696454 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 H7 Shell 7 S 6 bf 25 - 25 -1.110660585416 -1.767286447073 -0.081894448172 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 H8 Shell 8 S 6 bf 26 - 26 0.727242768896 -4.747140762177 0.008193996587 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 H9 Shell 9 S 6 bf 27 - 27 4.625557006641 -2.339636553884 0.111280979260 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 28 - 28 4.481684566839 2.590149673236 0.056881863649 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 H11 Shell 11 S 6 bf 29 - 29 -1.211272475599 1.680164179174 -0.119925246571 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 H12 Shell 12 S 6 bf 30 - 30 0.449684249745 4.763380317676 -0.096738912364 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 31 - 31 -3.236092790491 2.108286849795 1.899474053446 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 H14 Shell 14 S 6 bf 32 - 32 -2.987788674422 -2.503391188042 1.573547603090 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 H15 Shell 15 S 6 bf 33 - 33 -2.847360845176 -2.253242800600 -1.858927385040 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 -3.097278887602 2.358353122232 -1.533072562102 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 144.0692862555 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) = 0.480208281529 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0222 ********************************************************************** 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 -- -1.48505 -1.23013 -1.16602 -0.91773 -0.85334 Alpha occ. eigenvalues -- -0.65524 -0.63274 -0.60640 -0.58456 -0.51608 Alpha occ. eigenvalues -- -0.51306 -0.46043 -0.45684 -0.43446 -0.42450 Alpha occ. eigenvalues -- -0.34108 -0.29092 Alpha virt. eigenvalues -- 0.01946 0.03268 0.07702 0.13747 0.13940 Alpha virt. eigenvalues -- 0.14216 0.14616 0.16697 0.17447 0.18735 Alpha virt. eigenvalues -- 0.18849 0.19298 0.20348 0.20392 0.21099 Alpha virt. eigenvalues -- 0.21773 0.22224 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.48505 -1.23013 -1.16602 -0.91773 -0.85334 1 1 C 1S 0.28689 0.24911 0.47676 -0.09772 0.37852 2 1PX -0.02312 0.16333 0.04134 -0.23672 -0.10745 3 1PY -0.07311 -0.05332 -0.01848 -0.00789 0.08749 4 1PZ 0.00186 0.00434 0.00291 -0.00362 -0.00583 5 2 C 1S 0.22360 0.47928 0.28790 -0.26808 -0.30756 6 1PX -0.07538 -0.05378 -0.10815 0.03179 -0.21474 7 1PY -0.02024 -0.05384 0.14655 -0.15487 0.18544 8 1PZ -0.00180 -0.00152 -0.00465 0.00379 -0.00933 9 3 C 1S 0.22629 0.48016 -0.27799 0.30164 -0.27910 10 1PX -0.07788 -0.05696 0.09878 -0.00680 -0.20211 11 1PY 0.01435 0.05014 0.15420 -0.14217 -0.21248 12 1PZ -0.00236 -0.00258 0.00163 0.00143 -0.00499 13 4 C 1S 0.29440 0.24987 -0.47297 0.06884 0.37680 14 1PX -0.02912 0.16039 -0.03706 0.25356 -0.07457 15 1PY 0.07273 0.06269 -0.01969 0.01015 -0.09197 16 1PZ -0.00057 0.00371 -0.00144 0.00790 -0.00300 17 5 C 1S 0.46094 -0.32919 -0.17310 -0.34752 -0.20358 18 1PX 0.07418 0.01808 -0.06316 -0.05772 0.12777 19 1PY 0.09702 -0.09788 0.11045 0.22456 -0.13175 20 1PZ 0.00539 -0.00632 0.00199 0.01116 -0.01502 21 6 C 1S 0.44903 -0.33035 0.18537 0.37777 -0.16854 22 1PX 0.08123 0.00661 0.05321 0.02283 0.11690 23 1PY -0.09642 0.09811 0.10274 0.20135 0.16465 24 1PZ -0.01474 0.00760 -0.00536 0.00153 -0.00918 25 7 H 1S 0.26957 -0.04068 -0.21436 -0.20185 0.13169 26 8 H 1S 0.08463 0.07561 -0.18082 0.02617 0.21248 27 9 H 1S 0.05877 0.16035 -0.10349 0.15762 -0.16622 28 10 H 1S 0.05800 0.15997 0.10696 -0.13936 -0.18277 29 11 H 1S 0.26259 -0.04055 0.21432 0.17902 0.15624 30 12 H 1S 0.08232 0.07521 0.18204 -0.03993 0.21412 31 13 H 1S 0.14676 -0.10289 0.09593 0.20608 -0.03428 32 14 H 1S 0.15778 -0.10116 -0.10617 -0.21017 -0.04182 33 15 H 1S 0.16165 -0.10085 -0.10350 -0.20833 -0.03259 34 16 H 1S 0.15915 -0.10173 0.11532 0.22183 -0.00022 6 7 8 9 10 O O O O O Eigenvalues -- -0.65524 -0.63274 -0.60640 -0.58456 -0.51608 1 1 C 1S -0.26567 0.11307 0.04539 -0.03522 -0.04644 2 1PX 0.17536 0.14584 0.01517 -0.25917 0.07232 3 1PY -0.11427 0.33988 -0.08724 0.14358 0.30082 4 1PZ 0.02061 0.01426 0.07058 0.01204 -0.00286 5 2 C 1S 0.28242 -0.04964 -0.04085 0.00903 -0.01150 6 1PX 0.16915 0.10885 -0.17000 0.34557 0.08199 7 1PY 0.15464 0.30321 -0.08525 -0.07267 0.01931 8 1PZ 0.01085 0.00799 0.03761 0.02586 -0.00237 9 3 C 1S -0.28718 0.02563 0.03010 0.02786 0.04578 10 1PX -0.16307 0.18115 -0.11581 0.35606 -0.35597 11 1PY 0.07682 -0.32389 0.05293 0.08873 0.01878 12 1PZ -0.00107 0.01806 0.04010 0.02406 -0.02310 13 4 C 1S 0.29247 0.03377 -0.03196 -0.05508 0.01583 14 1PX -0.12279 0.19167 0.01716 -0.25544 0.13527 15 1PY -0.19067 -0.28538 0.14456 -0.13315 0.36608 16 1PZ 0.00647 0.02627 0.07456 0.01339 -0.01641 17 5 C 1S -0.19637 0.13314 0.00009 -0.06484 0.01572 18 1PX 0.02677 -0.24668 0.00922 0.16316 -0.14194 19 1PY 0.12194 0.08070 -0.01258 -0.37100 -0.27002 20 1PZ 0.07785 0.12598 0.50614 0.10948 -0.08264 21 6 C 1S 0.22387 0.07465 -0.01543 -0.05309 0.07093 22 1PX -0.09746 -0.21436 0.01894 0.12270 -0.28190 23 1PY 0.11287 -0.15556 -0.06347 0.37528 0.31107 24 1PZ 0.09202 0.11837 0.49905 0.13341 0.02203 25 7 H 1S 0.04856 -0.19883 0.01536 0.14220 0.00552 26 8 H 1S 0.27018 0.21207 -0.11633 0.06527 -0.27960 27 9 H 1S -0.26030 0.21919 -0.07115 0.21426 -0.23297 28 10 H 1S 0.28654 0.13952 -0.15213 0.19267 0.05521 29 11 H 1S -0.10092 -0.19179 0.00036 0.12770 -0.19716 30 12 H 1S -0.21228 0.28198 -0.03820 0.09446 0.21854 31 13 H 1S 0.19470 0.07846 0.27171 0.17791 0.20258 32 14 H 1S -0.08624 0.11366 0.28104 0.19056 0.07930 33 15 H 1S -0.16229 -0.03582 -0.30851 0.03360 0.16263 34 16 H 1S 0.08724 -0.07638 -0.31280 0.06626 0.18583 11 12 13 14 15 O O O O O Eigenvalues -- -0.51306 -0.46043 -0.45684 -0.43446 -0.42450 1 1 C 1S -0.02452 -0.02366 0.04985 0.02813 -0.00474 2 1PX -0.17124 0.16988 -0.04553 -0.35353 0.01306 3 1PY 0.32910 -0.12735 0.22941 -0.13420 0.02461 4 1PZ -0.00420 0.08830 0.03844 0.05847 0.43180 5 2 C 1S -0.03709 -0.03383 0.01036 0.03045 0.00091 6 1PX 0.37199 -0.08013 -0.05444 0.25491 -0.03723 7 1PY 0.05351 0.30197 -0.39367 -0.01315 -0.00680 8 1PZ 0.01684 0.03248 0.01093 0.05839 0.55144 9 3 C 1S -0.00058 -0.00808 0.03138 -0.03088 0.00345 10 1PX -0.09657 0.12479 0.04981 -0.25313 -0.01028 11 1PY 0.00190 -0.29624 0.39781 -0.03049 0.02085 12 1PZ 0.00455 -0.04008 -0.05814 -0.00818 0.55167 13 4 C 1S 0.05593 -0.03533 0.04401 -0.02828 0.00083 14 1PX -0.06531 -0.03294 -0.17484 0.35784 -0.02762 15 1PY 0.27329 0.16793 -0.19528 -0.11275 -0.00035 16 1PZ 0.00530 -0.09382 -0.09068 -0.01301 0.42924 17 5 C 1S -0.06295 -0.04388 -0.02158 0.11593 -0.00205 18 1PX 0.25143 0.19784 -0.06228 -0.18387 0.00669 19 1PY 0.34764 0.01379 0.13092 -0.11416 0.01056 20 1PZ 0.05767 -0.33348 -0.26037 -0.14885 -0.07941 21 6 C 1S -0.02312 0.02889 0.03064 -0.11674 0.00711 22 1PX 0.19590 0.07276 -0.14026 0.19230 -0.01018 23 1PY -0.28209 0.05683 -0.10019 -0.07061 0.00855 24 1PZ -0.00374 0.34542 0.25160 0.18255 -0.06128 25 7 H 1S 0.17137 0.13709 0.00350 -0.28031 0.00679 26 8 H 1S -0.19527 -0.18233 0.20554 0.09824 0.00484 27 9 H 1S -0.06813 0.21363 -0.10208 -0.22732 0.00269 28 10 H 1S 0.25709 0.05165 -0.21452 0.22945 -0.02210 29 11 H 1S 0.02298 -0.02599 -0.11904 0.27923 -0.02497 30 12 H 1S 0.25197 -0.14090 0.24640 -0.09999 0.01594 31 13 H 1S -0.13498 0.31127 0.20304 0.03568 -0.02434 32 14 H 1S -0.18156 -0.30162 -0.26622 0.01909 -0.04680 33 15 H 1S -0.21047 0.24390 0.16012 0.24331 0.03875 34 16 H 1S -0.14066 -0.23035 -0.21133 -0.25068 0.03381 16 17 18 19 20 O O V V V Eigenvalues -- -0.34108 -0.29092 0.01946 0.03268 0.07702 1 1 C 1S -0.00722 -0.17730 -0.01457 -0.18265 -0.00950 2 1PX -0.00276 0.30785 0.00233 0.24917 0.02612 3 1PY 0.01416 0.21776 0.01766 0.14915 0.00330 4 1PZ 0.54672 0.00168 0.55025 -0.03561 -0.43679 5 2 C 1S 0.00142 0.05608 0.00058 0.01358 0.00087 6 1PX -0.02018 -0.09741 0.01192 -0.02663 -0.01889 7 1PY 0.00474 -0.03975 0.00212 0.07198 0.01020 8 1PZ 0.43044 -0.02847 -0.43357 0.00483 0.56018 9 3 C 1S 0.00130 0.05500 -0.00218 -0.01396 -0.00133 10 1PX 0.01414 -0.09939 0.01773 0.01802 0.01874 11 1PY -0.00247 0.03337 0.00237 0.07329 -0.00067 12 1PZ -0.42801 -0.01264 -0.43727 0.07291 -0.55399 13 4 C 1S 0.00097 -0.17865 0.02158 0.19245 0.01048 14 1PX 0.01465 0.32294 -0.04912 -0.26748 -0.02717 15 1PY -0.00395 -0.20242 0.02169 0.14063 0.01193 16 1PZ -0.54581 0.02217 0.55085 -0.07894 0.42720 17 5 C 1S 0.00104 0.07207 -0.00545 -0.07104 -0.00431 18 1PX -0.00554 0.49544 -0.06499 -0.57197 -0.02307 19 1PY -0.00431 -0.03315 -0.00092 -0.04185 -0.00043 20 1PZ 0.09024 0.01562 -0.04325 -0.02150 -0.02666 21 6 C 1S 0.00343 0.06204 0.00843 0.06857 -0.00252 22 1PX 0.01040 0.50122 0.04638 0.58109 0.02986 23 1PY 0.00499 0.08620 0.00841 0.01004 -0.00590 24 1PZ -0.08635 0.00078 -0.03377 0.01721 0.02002 25 7 H 1S 0.00032 -0.12865 -0.00888 -0.12389 -0.01061 26 8 H 1S -0.00096 0.11678 -0.00796 -0.06204 -0.00276 27 9 H 1S 0.00073 -0.11299 0.00937 0.08220 0.00521 28 10 H 1S -0.00587 -0.11263 -0.00623 -0.07848 -0.00464 29 11 H 1S -0.00677 -0.12685 0.00960 0.11155 0.00790 30 12 H 1S 0.00399 0.11377 0.00434 0.05451 0.00209 31 13 H 1S -0.06987 0.04825 -0.01349 -0.02834 0.01995 32 14 H 1S 0.06636 0.07591 -0.00342 0.03597 -0.00588 33 15 H 1S -0.06674 0.07063 0.00469 0.03451 0.01112 34 16 H 1S 0.06289 0.08513 -0.00961 -0.03399 -0.00457 21 22 23 24 25 V V V V V Eigenvalues -- 0.13747 0.13940 0.14216 0.14616 0.16697 1 1 C 1S 0.03794 0.06426 0.14722 0.15213 -0.23926 2 1PX -0.09917 0.05220 0.08040 -0.18899 -0.04729 3 1PY -0.07056 0.07315 0.12972 -0.12272 -0.15723 4 1PZ 0.01602 0.00512 0.00311 -0.00004 -0.00455 5 2 C 1S 0.03679 -0.20231 -0.30462 -0.12137 -0.08262 6 1PX -0.02736 -0.01866 0.00183 -0.10905 -0.29978 7 1PY -0.09470 0.23143 0.34926 -0.04835 -0.06277 8 1PZ -0.00744 -0.00451 -0.00421 -0.00809 -0.00649 9 3 C 1S -0.07274 0.14395 0.34881 -0.04214 -0.11209 10 1PX -0.00910 -0.05691 0.02483 -0.09382 -0.32115 11 1PY -0.06937 0.27027 0.31751 0.06903 0.05009 12 1PZ -0.00859 -0.00733 -0.00279 0.00166 -0.01194 13 4 C 1S 0.03098 0.03136 -0.21792 0.05565 -0.23647 14 1PX 0.00197 -0.19565 0.00871 -0.14030 -0.05142 15 1PY -0.01228 0.15278 0.07066 0.09782 0.17629 16 1PZ 0.02082 -0.00161 0.00033 -0.01492 -0.00264 17 5 C 1S 0.06114 -0.29083 0.20207 -0.00543 0.09625 18 1PX -0.06707 0.22296 -0.11944 0.03539 -0.01115 19 1PY -0.00141 0.14249 -0.09816 0.17710 -0.11060 20 1PZ 0.40070 0.14228 0.00778 -0.16679 0.01139 21 6 C 1S -0.13268 0.17253 -0.11754 -0.26426 0.11045 22 1PX 0.10249 -0.14482 0.05558 0.19575 -0.03071 23 1PY -0.09332 -0.02518 0.01822 -0.17371 0.10954 24 1PZ 0.40327 0.09279 0.03275 -0.14056 0.01305 25 7 H 1S -0.00438 -0.32082 0.16862 -0.22955 0.02577 26 8 H 1S -0.03978 0.12229 0.29442 0.04816 0.35336 27 9 H 1S 0.04404 0.05134 -0.20139 0.15542 0.37442 28 10 H 1S 0.04375 0.08296 0.10119 0.23554 0.33418 29 11 H 1S -0.17302 0.06193 0.01462 -0.38831 0.04028 30 12 H 1S 0.02315 -0.13297 -0.28229 -0.03602 0.33769 31 13 H 1S -0.18868 -0.24380 0.07167 0.46224 -0.14147 32 14 H 1S -0.38932 0.25597 -0.25662 0.25182 -0.13539 33 15 H 1S 0.30621 0.46832 -0.22434 -0.03826 -0.10663 34 16 H 1S 0.52484 -0.07222 0.11972 0.25558 -0.13142 26 27 28 29 30 V V V V V Eigenvalues -- 0.17447 0.18735 0.18849 0.19298 0.20348 1 1 C 1S -0.01361 0.07308 -0.11118 -0.01476 0.18322 2 1PX 0.12796 -0.09015 0.09060 -0.00781 0.37478 3 1PY -0.25355 0.04571 -0.38463 -0.00587 -0.17961 4 1PZ 0.00264 -0.01196 0.01084 0.00671 0.01345 5 2 C 1S -0.29658 0.02802 0.03682 0.01065 -0.33362 6 1PX -0.19453 -0.05609 0.25237 0.00555 0.20177 7 1PY -0.16076 -0.06036 0.08417 0.02522 -0.19025 8 1PZ -0.00224 0.00310 0.00530 -0.00306 0.00865 9 3 C 1S 0.29303 -0.03025 0.04109 0.01263 -0.30720 10 1PX 0.16822 0.06779 0.27284 -0.01134 0.19588 11 1PY -0.14767 -0.05377 -0.09059 0.00326 0.36513 12 1PZ 0.00555 0.00227 0.00985 0.00287 0.00286 13 4 C 1S -0.00291 -0.05531 -0.10780 -0.00325 0.27974 14 1PX -0.12803 0.08474 0.05919 -0.01299 0.39558 15 1PY -0.26034 0.04752 0.39065 -0.00577 0.10227 16 1PZ 0.00014 0.00098 -0.00146 -0.00846 0.01103 17 5 C 1S -0.10607 0.15600 -0.09141 -0.04691 0.07471 18 1PX -0.05619 -0.14943 -0.02104 0.03821 0.02018 19 1PY -0.02432 0.57829 0.09018 -0.07046 -0.02060 20 1PZ 0.00037 -0.04239 0.00531 -0.51917 -0.01211 21 6 C 1S 0.11866 -0.12378 -0.10728 0.07156 0.00785 22 1PX 0.05963 0.08672 -0.00637 -0.02882 -0.01214 23 1PY -0.00852 0.60614 -0.06613 -0.12442 0.06181 24 1PZ -0.00368 0.11580 -0.00256 0.52057 0.02212 25 7 H 1S 0.08058 0.17280 0.02992 -0.01147 -0.01269 26 8 H 1S -0.22505 0.07741 0.39056 -0.00385 -0.10766 27 9 H 1S -0.41953 -0.04901 -0.26234 0.00054 0.19413 28 10 H 1S 0.45196 0.04558 -0.24045 -0.02141 0.16073 29 11 H 1S -0.08403 -0.18106 0.03338 0.01246 0.03865 30 12 H 1S 0.23945 -0.09347 0.39367 0.01236 0.02823 31 13 H 1S -0.06562 -0.20605 0.09719 -0.34968 -0.03696 32 14 H 1S 0.04591 0.17161 0.09824 0.30904 -0.03532 33 15 H 1S 0.05155 0.06763 0.09513 -0.33129 -0.05004 34 16 H 1S -0.06097 -0.10457 0.09925 0.31498 -0.00955 31 32 33 34 V V V V Eigenvalues -- 0.20392 0.21099 0.21773 0.22224 1 1 C 1S -0.26308 0.09582 -0.17027 0.22448 2 1PX -0.05379 0.40061 0.15730 0.13248 3 1PY -0.21582 0.05712 0.17658 -0.27556 4 1PZ 0.00450 0.01664 0.01216 0.00361 5 2 C 1S -0.01273 -0.09199 -0.03318 -0.10992 6 1PX -0.01020 0.21680 -0.14167 0.44318 7 1PY 0.39031 -0.33245 -0.05754 0.03964 8 1PZ -0.00589 0.00884 -0.00745 0.01582 9 3 C 1S 0.13609 0.06094 -0.04640 0.10249 10 1PX -0.09477 -0.18780 -0.09411 -0.44304 11 1PY 0.28097 -0.31523 0.03954 0.01945 12 1PZ -0.00482 -0.00205 -0.00305 -0.01565 13 4 C 1S 0.16073 -0.07874 -0.15777 -0.23350 14 1PX -0.07195 -0.35925 0.18621 -0.09630 15 1PY -0.27770 0.02919 -0.13051 -0.28108 16 1PZ -0.00164 -0.01361 0.00856 0.00114 17 5 C 1S 0.23376 0.22339 -0.28185 -0.14831 18 1PX 0.07673 0.10679 -0.13234 -0.11031 19 1PY 0.19436 0.11417 0.20412 0.01341 20 1PZ 0.00420 -0.00678 0.00269 0.00594 21 6 C 1S -0.25620 -0.21939 -0.27927 0.11950 22 1PX -0.10719 -0.12552 -0.09854 0.10331 23 1PY 0.16763 0.11023 -0.18838 0.00013 24 1PZ 0.03460 0.04318 0.01658 -0.01713 25 7 H 1S -0.17644 -0.30428 0.42494 0.27168 26 8 H 1S -0.30701 0.07616 0.00036 -0.05059 27 9 H 1S 0.06817 -0.01964 0.10066 0.21219 28 10 H 1S -0.13138 0.04311 0.12745 -0.20746 29 11 H 1S 0.19522 0.32360 0.41626 -0.23888 30 12 H 1S 0.32715 -0.09068 -0.01683 0.05693 31 13 H 1S 0.06298 0.05126 0.18941 -0.03843 32 14 H 1S -0.05027 -0.06407 0.21009 0.05863 33 15 H 1S -0.06243 -0.08091 0.19401 0.06603 34 16 H 1S 0.08049 0.08320 0.20223 -0.04411 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.29852 2 1PX -0.10814 1.00268 3 1PY 0.00080 0.04752 1.01386 4 1PZ -0.00903 0.00730 0.00676 1.00782 5 2 C 1S 0.28285 0.45331 -0.23423 0.01816 1.23972 6 1PX -0.42496 -0.46402 0.32327 -0.05136 0.05166 7 1PY 0.21114 0.31422 -0.02173 0.02065 0.01733 8 1PZ -0.01551 -0.04957 0.02038 0.96671 0.00092 9 3 C 1S -0.02909 -0.00921 0.03425 -0.00002 0.24911 10 1PX 0.01922 -0.01573 -0.00070 -0.00177 -0.01739 11 1PY -0.03020 -0.06262 0.02464 -0.00158 0.45265 12 1PZ 0.00446 -0.00501 -0.00356 0.00270 -0.00596 13 4 C 1S 0.03102 -0.06752 -0.03611 -0.00275 -0.02936 14 1PX -0.06957 0.08410 0.06370 0.01240 -0.00676 15 1PY 0.03254 -0.05698 -0.03698 -0.00533 -0.03486 16 1PZ -0.00346 0.01255 0.00103 -0.23919 0.00066 17 5 C 1S -0.02923 0.04193 0.03021 0.00109 -0.00087 18 1PX -0.18205 0.25177 0.15069 0.00702 0.02260 19 1PY -0.02723 0.04815 0.02773 -0.00125 0.00053 20 1PZ -0.00615 0.00944 0.00709 0.01477 0.00043 21 6 C 1S -0.06380 0.01747 0.00725 0.01071 0.00998 22 1PX 0.01325 -0.09092 -0.04304 0.02343 0.00812 23 1PY -0.01296 -0.01471 0.01086 0.00581 0.00525 24 1PZ 0.01545 -0.01404 -0.00529 0.03516 -0.00325 25 7 H 1S 0.00449 0.01711 -0.00667 -0.00275 -0.01969 26 8 H 1S -0.01245 0.01539 0.01316 0.00144 0.06032 27 9 H 1S 0.05656 0.02437 -0.04532 0.00038 -0.05363 28 10 H 1S -0.03267 -0.07473 0.03091 -0.00457 0.56491 29 11 H 1S 0.48697 -0.59404 -0.37128 -0.01730 -0.02098 30 12 H 1S 0.54703 -0.01748 0.80886 -0.00651 -0.04202 31 13 H 1S -0.03592 0.05156 0.04441 0.02949 0.01188 32 14 H 1S -0.00515 -0.00091 0.00069 0.00701 0.00767 33 15 H 1S -0.00349 -0.00076 0.00088 -0.00404 0.00678 34 16 H 1S -0.05567 0.07468 0.07025 -0.03023 0.01676 6 7 8 9 10 6 1PX 0.97384 7 1PY 0.02353 0.92554 8 1PZ -0.00119 0.00230 0.99489 9 3 C 1S 0.00904 -0.45322 0.00380 1.23976 10 1PX 0.08747 0.01969 -0.00312 0.05296 0.97582 11 1PY 0.02527 -0.68348 0.01114 -0.01368 -0.02087 12 1PZ -0.00409 0.00967 0.24075 0.00117 0.00070 13 4 C 1S 0.01805 0.03092 0.00680 0.28292 -0.41265 14 1PX -0.02000 0.06074 -0.01149 0.43849 -0.42445 15 1PY -0.00128 0.02754 0.00549 0.26062 -0.34856 16 1PZ -0.00113 0.00115 -0.00009 0.01250 -0.04371 17 5 C 1S -0.00330 0.00323 -0.00082 0.01034 -0.00048 18 1PX -0.04471 0.03045 -0.02323 0.00702 0.02897 19 1PY -0.00491 0.00077 0.00012 -0.00347 0.00188 20 1PZ -0.00157 0.00146 -0.00541 0.00071 0.00215 21 6 C 1S -0.00113 0.00873 0.00087 -0.00167 -0.00195 22 1PX 0.02936 -0.01353 0.00066 0.02221 -0.04279 23 1PY -0.00157 0.00896 0.00325 0.00283 -0.00058 24 1PZ 0.00507 -0.00379 -0.04434 0.00075 -0.00110 25 7 H 1S -0.00541 0.02926 0.00062 -0.02089 0.04452 26 8 H 1S -0.00640 -0.08693 -0.00201 -0.04177 0.05704 27 9 H 1S 0.00349 0.08100 0.00208 0.56492 0.71022 28 10 H 1S 0.68895 0.39122 0.01847 -0.05378 0.00825 29 11 H 1S 0.04603 -0.03120 0.00088 -0.01972 -0.00350 30 12 H 1S 0.05803 -0.01846 0.00193 0.06028 -0.01101 31 13 H 1S -0.01623 0.00871 -0.03021 0.00539 -0.00181 32 14 H 1S -0.00263 -0.00457 0.00236 0.01540 -0.01946 33 15 H 1S -0.00132 -0.00596 -0.00469 0.01511 -0.02101 34 16 H 1S -0.02246 0.01325 0.01302 0.00788 -0.00244 11 12 13 14 15 11 1PY 0.92438 12 1PZ -0.00004 0.99171 13 4 C 1S -0.23557 -0.00985 1.29907 14 1PX -0.33938 -0.04398 -0.10679 1.00540 15 1PY -0.06097 0.00027 -0.00872 -0.04436 1.00666 16 1PZ -0.00109 0.96694 -0.00779 0.00804 -0.00556 17 5 C 1S -0.00892 -0.00003 -0.06702 0.01948 -0.00535 18 1PX 0.01387 0.00036 0.01879 -0.10098 0.04587 19 1PY 0.01084 0.00351 0.01302 0.00941 0.01389 20 1PZ 0.00061 -0.05104 0.00535 -0.01026 0.00578 21 6 C 1S -0.00251 -0.00274 -0.02345 0.03690 -0.02482 22 1PX -0.03239 -0.01212 -0.18863 0.27193 -0.14463 23 1PY -0.00286 0.00062 0.00378 -0.01712 0.00826 24 1PZ -0.00076 -0.00408 -0.00415 0.00531 -0.00208 25 7 H 1S 0.03331 0.00210 0.48274 -0.61035 0.33344 26 8 H 1S 0.02224 0.00093 0.54799 0.02737 -0.80711 27 9 H 1S -0.35019 0.02755 -0.03328 -0.07184 -0.03616 28 10 H 1S -0.08091 0.00249 0.05672 0.02153 0.04687 29 11 H 1S -0.02942 0.00021 0.00509 0.01542 0.00805 30 12 H 1S 0.08688 -0.00254 -0.01158 0.01480 -0.01153 31 13 H 1S 0.00347 0.00585 -0.00323 -0.00143 0.00008 32 14 H 1S -0.01334 -0.02561 -0.04747 0.06829 -0.05763 33 15 H 1S -0.01272 0.02160 -0.05250 0.07858 -0.05866 34 16 H 1S 0.00532 -0.00546 -0.00551 0.00006 -0.00147 16 17 18 19 20 16 1PZ 1.01340 17 5 C 1S 0.00424 1.19749 18 1PX 0.01173 -0.05297 1.04695 19 1PY -0.00132 -0.05550 0.03268 0.96704 20 1PZ 0.03724 -0.00542 0.00336 -0.00511 1.03306 21 6 C 1S 0.00118 0.29531 -0.01755 0.49035 0.03625 22 1PX 0.01329 0.03696 0.82420 0.03208 0.03046 23 1PY -0.00153 -0.48980 0.11542 -0.62086 -0.05244 24 1PZ 0.01130 -0.03340 0.02649 -0.05381 0.15293 25 7 H 1S -0.02534 0.22858 0.38403 -0.04504 0.00226 26 8 H 1S 0.01102 -0.00948 -0.01850 0.00600 -0.00280 27 9 H 1S -0.00405 -0.00673 0.01422 0.00350 0.00147 28 10 H 1S -0.00018 -0.00687 -0.05862 -0.00874 -0.00223 29 11 H 1S -0.00099 0.02342 0.00401 0.02989 -0.00200 30 12 H 1S 0.00116 0.02016 0.05879 0.02511 0.00347 31 13 H 1S 0.00746 -0.03558 0.01579 -0.06006 -0.00727 32 14 H 1S 0.03878 0.53041 -0.07975 -0.46561 0.66241 33 15 H 1S -0.03227 0.52869 -0.03029 -0.36362 -0.72594 34 16 H 1S -0.00088 -0.03654 0.02590 -0.06448 0.00064 21 22 23 24 25 21 6 C 1S 1.19972 22 1PX -0.05932 1.05150 23 1PY 0.05439 -0.01171 0.96211 24 1PZ 0.00800 0.01427 -0.00133 1.03475 25 7 H 1S 0.01966 -0.00064 -0.02517 -0.00216 0.76815 26 8 H 1S 0.01949 0.06608 -0.01872 0.00024 -0.08434 27 9 H 1S -0.00551 -0.06072 0.00141 -0.00167 0.09038 28 10 H 1S -0.00639 0.01264 -0.00303 0.00340 0.00442 29 11 H 1S 0.21811 0.37326 0.06516 -0.02326 -0.00185 30 12 H 1S -0.00838 -0.01456 -0.00672 0.00289 0.00454 31 13 H 1S 0.53646 -0.10118 0.36055 0.72270 0.01075 32 14 H 1S -0.03542 0.01982 0.06312 0.00135 0.04515 33 15 H 1S -0.03629 0.01896 0.06540 0.01100 0.05736 34 16 H 1S 0.52744 -0.07756 0.45763 -0.66597 0.01145 26 27 28 29 30 26 8 H 1S 0.88456 27 9 H 1S -0.02793 0.87709 28 10 H 1S -0.03480 -0.00487 0.87749 29 11 H 1S 0.00412 0.00462 0.09040 0.77048 30 12 H 1S 0.01362 -0.03443 -0.02839 -0.08493 0.88601 31 13 H 1S -0.00312 -0.00044 -0.01552 0.02510 0.02229 32 14 H 1S 0.03014 -0.02060 -0.00129 0.01221 -0.00430 33 15 H 1S 0.03101 -0.02172 -0.00082 0.01113 -0.00162 34 16 H 1S -0.00348 -0.00146 -0.02316 0.06742 0.03357 31 32 33 34 31 13 H 1S 0.88192 32 14 H 1S -0.04525 0.88360 33 15 H 1S 0.11139 -0.07971 0.88286 34 16 H 1S -0.07926 0.11068 -0.04583 0.88217 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.29852 2 1PX 0.00000 1.00268 3 1PY 0.00000 0.00000 1.01386 4 1PZ 0.00000 0.00000 0.00000 1.00782 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.23972 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97384 7 1PY 0.00000 0.92554 8 1PZ 0.00000 0.00000 0.99489 9 3 C 1S 0.00000 0.00000 0.00000 1.23976 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97582 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92438 12 1PZ 0.00000 0.99171 13 4 C 1S 0.00000 0.00000 1.29907 14 1PX 0.00000 0.00000 0.00000 1.00540 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00666 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01340 17 5 C 1S 0.00000 1.19749 18 1PX 0.00000 0.00000 1.04695 19 1PY 0.00000 0.00000 0.00000 0.96704 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03306 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.19972 22 1PX 0.00000 1.05150 23 1PY 0.00000 0.00000 0.96211 24 1PZ 0.00000 0.00000 0.00000 1.03475 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.76815 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.88456 27 9 H 1S 0.00000 0.87709 28 10 H 1S 0.00000 0.00000 0.87749 29 11 H 1S 0.00000 0.00000 0.00000 0.77048 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.88601 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.88192 32 14 H 1S 0.00000 0.88360 33 15 H 1S 0.00000 0.00000 0.88286 34 16 H 1S 0.00000 0.00000 0.00000 0.88217 Gross orbital populations: 1 1 1 C 1S 1.29852 2 1PX 1.00268 3 1PY 1.01386 4 1PZ 1.00782 5 2 C 1S 1.23972 6 1PX 0.97384 7 1PY 0.92554 8 1PZ 0.99489 9 3 C 1S 1.23976 10 1PX 0.97582 11 1PY 0.92438 12 1PZ 0.99171 13 4 C 1S 1.29907 14 1PX 1.00540 15 1PY 1.00666 16 1PZ 1.01340 17 5 C 1S 1.19749 18 1PX 1.04695 19 1PY 0.96704 20 1PZ 1.03306 21 6 C 1S 1.19972 22 1PX 1.05150 23 1PY 0.96211 24 1PZ 1.03475 25 7 H 1S 0.76815 26 8 H 1S 0.88456 27 9 H 1S 0.87709 28 10 H 1S 0.87749 29 11 H 1S 0.77048 30 12 H 1S 0.88601 31 13 H 1S 0.88192 32 14 H 1S 0.88360 33 15 H 1S 0.88286 34 16 H 1S 0.88217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.322882 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.133987 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.131676 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.324536 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.244534 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248073 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.768151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884558 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877087 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877485 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.770479 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886006 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.881917 0.000000 0.000000 0.000000 14 H 0.000000 0.883597 0.000000 0.000000 15 H 0.000000 0.000000 0.882859 0.000000 16 H 0.000000 0.000000 0.000000 0.882174 Mulliken charges: 1 1 C -0.322882 2 C -0.133987 3 C -0.131676 4 C -0.324536 5 C -0.244534 6 C -0.248073 7 H 0.231849 8 H 0.115442 9 H 0.122913 10 H 0.122515 11 H 0.229521 12 H 0.113994 13 H 0.118083 14 H 0.116403 15 H 0.117141 16 H 0.117826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.208888 2 C -0.011472 3 C -0.008762 4 C -0.209095 5 C 0.220859 6 C 0.217358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0722 Y= -0.0288 Z= 0.0107 Tot= 0.0785 N-N= 1.440692862555D+02 E-N=-2.424360411610D+02 KE=-2.160494164344D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.485052 -1.383472 2 O -1.230134 -1.113119 3 O -1.166021 -1.078618 4 O -0.917727 -0.853726 5 O -0.853335 -0.788685 6 O -0.655243 -0.633912 7 O -0.632741 -0.587401 8 O -0.606399 -0.573035 9 O -0.584563 -0.508417 10 O -0.516083 -0.478399 11 O -0.513064 -0.472388 12 O -0.460430 -0.451984 13 O -0.456836 -0.436398 14 O -0.434458 -0.427896 15 O -0.424502 -0.398091 16 O -0.341077 -0.333379 17 O -0.290922 -0.283551 18 V 0.019455 -0.242560 19 V 0.032675 -0.218293 20 V 0.077019 -0.203570 21 V 0.137470 -0.255005 22 V 0.139404 -0.250969 23 V 0.142160 -0.244758 24 V 0.146163 -0.260405 25 V 0.166966 -0.240520 26 V 0.174465 -0.233026 27 V 0.187347 -0.137060 28 V 0.188487 -0.207364 29 V 0.192976 -0.191323 30 V 0.203482 -0.141180 31 V 0.203916 -0.174259 32 V 0.210992 -0.146094 33 V 0.217732 -0.196134 34 V 0.222242 -0.148724 Total kinetic energy from orbitals=-2.160494164344D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.146212507 0.030800716 -0.087921526 2 6 0.010599660 -0.037075936 0.055348620 3 6 0.054129335 0.031120713 -0.026001106 4 6 -0.172835702 -0.000548967 -0.052942924 5 6 0.228237920 -0.025995838 0.098095625 6 6 0.212835064 -0.041130828 0.067949007 7 1 -0.177855994 -0.001311594 -0.042854071 8 1 -0.003342976 -0.012654036 0.016204155 9 1 -0.019275686 0.000578908 -0.007404251 10 1 -0.018042691 0.002700473 -0.009694252 11 1 -0.133906246 0.047665999 -0.074779271 12 1 0.011708317 0.011489699 -0.012742626 13 1 0.038385826 -0.023298840 -0.018534685 14 1 0.039372367 -0.050012434 0.009740470 15 1 0.026644525 0.024375077 0.057021222 16 1 0.049558788 0.043296888 0.028515612 ------------------------------------------------------------------- Cartesian Forces: Max 0.228237920 RMS 0.074027897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.346784211 RMS 0.064887789 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00479 0.00654 0.00952 0.01322 0.01521 Eigenvalues --- 0.01607 0.01818 0.02208 0.02774 0.04298 Eigenvalues --- 0.04993 0.06288 0.06703 0.06926 0.09913 Eigenvalues --- 0.10084 0.11188 0.12338 0.15938 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.17438 0.20149 Eigenvalues --- 0.21686 0.28133 0.35125 0.36773 0.36773 Eigenvalues --- 0.36773 0.36773 0.36870 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39395 0.43940 0.52172 Eigenvalues --- 0.53215 0.61782 RFO step: Lambda=-3.97117265D-01 EMin= 4.78636819D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.06991929 RMS(Int)= 0.00074565 Iteration 2 RMS(Cart)= 0.00066722 RMS(Int)= 0.00027344 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00027344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01064 0.00000 -0.00696 -0.00718 2.55378 R2 2.02201 0.15284 0.00000 0.08582 0.08594 2.10794 R3 2.02201 0.02030 0.00000 0.01134 0.01134 2.03335 R4 2.91018 -0.05160 0.00000 -0.03583 -0.03617 2.87401 R5 2.02201 0.01866 0.00000 0.01042 0.01042 2.03243 R6 2.56096 -0.01137 0.00000 -0.00556 -0.00570 2.55526 R7 2.02201 0.01868 0.00000 0.01044 0.01044 2.03245 R8 2.02201 0.15942 0.00000 0.09159 0.09177 2.11378 R9 2.02201 0.02028 0.00000 0.01133 0.01133 2.03334 R10 2.48471 0.11846 0.00000 0.05165 0.05198 2.53669 R11 1.91994 0.34678 0.00000 0.17779 0.17793 2.09787 R12 2.02890 0.04647 0.00000 0.02612 0.02612 2.05502 R13 2.02890 0.04804 0.00000 0.02700 0.02700 2.05590 R14 1.97952 0.31691 0.00000 0.17004 0.17009 2.14961 R15 2.02890 0.03930 0.00000 0.02209 0.02209 2.05099 R16 2.02890 0.04800 0.00000 0.02698 0.02698 2.05588 A1 2.09440 0.02149 0.00000 0.01235 0.01210 2.10650 A2 2.09440 -0.00632 0.00000 -0.00276 -0.00264 2.09176 A3 2.09440 -0.01516 0.00000 -0.00959 -0.00946 2.08493 A4 2.09440 0.04297 0.00000 0.02197 0.02127 2.11567 A5 2.09440 -0.01251 0.00000 -0.00406 -0.00371 2.09068 A6 2.09440 -0.03046 0.00000 -0.01791 -0.01756 2.07684 A7 2.09440 0.04220 0.00000 0.02438 0.02376 2.11816 A8 2.09440 -0.03001 0.00000 -0.01906 -0.01876 2.07564 A9 2.09440 -0.01219 0.00000 -0.00531 -0.00501 2.08939 A10 2.09440 0.02025 0.00000 0.01744 0.01735 2.11174 A11 2.09440 -0.00530 0.00000 -0.00501 -0.00497 2.08942 A12 2.09440 -0.01495 0.00000 -0.01242 -0.01237 2.08202 A13 1.86508 -0.02989 0.00000 -0.01192 -0.01139 1.85368 A14 2.12780 -0.01105 0.00000 -0.00648 -0.00617 2.12163 A15 2.12780 -0.00564 0.00000 -0.00451 -0.00440 2.12340 A16 1.44251 0.03149 0.00000 0.02109 0.02085 1.46336 A17 1.39109 0.02952 0.00000 0.02201 0.02191 1.41300 A18 2.02759 0.01669 0.00000 0.01099 0.01009 2.03767 A19 1.77171 -0.01829 0.00000 -0.00522 -0.00455 1.76716 A20 2.12780 -0.00331 0.00000 -0.00290 -0.00303 2.12477 A21 2.12780 -0.00072 0.00000 -0.00012 -0.00024 2.12756 A22 1.61142 0.01180 0.00000 0.00760 0.00740 1.61882 A23 1.31646 0.03634 0.00000 0.02728 0.02695 1.34341 A24 2.02759 0.00403 0.00000 0.00302 0.00279 2.03038 A25 2.82270 0.03735 0.00000 0.02463 0.02444 2.84714 A26 3.39528 -0.04391 0.00000 -0.03591 -0.03565 3.35963 A27 3.18360 -0.00555 0.00000 -0.00331 -0.00326 3.18034 D1 0.00000 0.00276 0.00000 0.00130 0.00128 0.00128 D2 3.14159 0.00218 0.00000 0.00104 0.00106 -3.14053 D3 3.14159 0.00064 0.00000 0.00034 0.00032 -3.14127 D4 0.00000 0.00006 0.00000 0.00008 0.00010 0.00010 D5 2.66580 -0.00085 0.00000 0.00010 0.00010 2.66590 D6 -0.47579 0.00126 0.00000 0.00105 0.00105 -0.47474 D7 0.00000 0.00161 0.00000 0.00078 0.00082 0.00082 D8 -3.14159 -0.00048 0.00000 -0.00004 0.00004 -3.14155 D9 -3.14159 0.00219 0.00000 0.00104 0.00104 -3.14055 D10 0.00000 0.00010 0.00000 0.00022 0.00026 0.00026 D11 0.00000 -0.00252 0.00000 -0.00113 -0.00104 -0.00104 D12 -3.14159 -0.00225 0.00000 -0.00057 -0.00043 3.14116 D13 -3.14159 -0.00043 0.00000 -0.00030 -0.00026 3.14134 D14 0.00000 -0.00016 0.00000 0.00026 0.00035 0.00035 D15 -0.06545 -0.00274 0.00000 -0.00086 -0.00082 -0.06627 D16 -2.15220 -0.01051 0.00000 -0.00738 -0.00673 -2.15893 D17 2.02256 0.00601 0.00000 0.00551 0.00496 2.02751 D18 3.05198 -0.00131 0.00000 -0.00021 -0.00014 3.05184 D19 0.96523 -0.00908 0.00000 -0.00673 -0.00605 0.95918 D20 -1.14321 0.00744 0.00000 0.00616 0.00564 -1.13756 D21 0.14577 -0.01177 0.00000 -0.00788 -0.00776 0.13801 D22 -1.60160 -0.01288 0.00000 -0.01274 -0.01279 -1.61439 D23 1.53999 0.02021 0.00000 0.02124 0.02136 1.56135 D24 1.74784 0.00421 0.00000 0.00825 0.00849 1.75633 D25 0.00047 0.00310 0.00000 0.00338 0.00346 0.00393 D26 -3.14112 0.03620 0.00000 0.03737 0.03761 -3.10351 D27 -1.39375 -0.02760 0.00000 -0.02596 -0.02603 -1.41979 D28 -3.14112 -0.02871 0.00000 -0.03082 -0.03106 3.11100 D29 0.00047 0.00439 0.00000 0.00316 0.00309 0.00356 D30 -2.80105 0.00585 0.00000 0.00413 0.00406 -2.79699 D31 -0.65002 0.00228 0.00000 0.00223 0.00208 -0.64794 D32 1.38256 0.00021 0.00000 0.00101 0.00114 1.38370 Item Value Threshold Converged? Maximum Force 0.346784 0.000450 NO RMS Force 0.064888 0.000300 NO Maximum Displacement 0.187862 0.001800 NO RMS Displacement 0.069849 0.001200 NO Predicted change in Energy=-1.526356D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467332 0.707918 -0.736490 2 6 0 -1.779815 0.386331 -0.720410 3 6 0 -2.355976 -0.520948 0.355645 4 6 0 -1.576608 -1.036177 1.333153 5 6 0 0.605869 -0.759675 1.591686 6 6 0 1.153496 -0.052516 0.590706 7 1 0 -0.482181 -0.809248 1.376955 8 1 0 -2.012152 -1.674927 2.081531 9 1 0 -3.405949 -0.752898 0.333110 10 1 0 -2.434695 0.775850 -1.479450 11 1 0 0.225577 0.311659 0.042704 12 1 0 -0.083182 1.352013 -1.508081 13 1 0 1.552540 -0.533633 -0.296567 14 1 0 0.543688 -1.844726 1.554412 15 1 0 0.231676 -0.278414 2.492781 16 1 0 1.250134 1.030101 0.637433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351403 0.000000 3 C 2.503967 1.520859 0.000000 4 C 2.925028 2.506381 1.352183 0.000000 5 C 2.953979 3.514343 3.218278 2.215062 0.000000 6 C 2.228630 3.242827 3.548391 2.995378 1.342360 7 H 2.601665 2.740839 2.153439 1.118564 1.110145 8 H 4.000708 3.486207 2.104416 1.075997 2.816322 9 H 3.451593 2.247678 1.075524 2.104002 4.204610 10 H 2.104072 1.075516 2.248434 3.454055 4.586365 11 H 1.115476 2.146978 2.730491 2.594185 1.921386 12 H 1.076003 2.105121 3.485262 4.000799 3.813473 13 H 2.411402 3.482896 3.962580 3.563721 2.124330 14 H 3.575805 3.943488 3.405508 2.279992 1.087470 15 H 3.448138 3.848711 3.364835 2.277901 1.087937 16 H 2.222871 3.382125 3.935631 3.569875 2.128139 6 7 8 9 10 6 C 0.000000 7 H 1.966284 0.000000 8 H 3.856955 1.893842 0.000000 9 H 4.620111 3.105029 2.418633 0.000000 10 H 4.224553 3.805771 4.343436 2.562378 0.000000 11 H 1.137525 1.880845 3.620880 3.795471 3.099915 12 H 2.811935 3.626801 5.076279 4.342973 2.421238 13 H 1.085339 2.648911 4.434516 5.003117 4.360275 14 H 2.124291 1.468372 2.615149 4.275898 4.994247 15 H 2.125717 1.427041 2.674722 4.256951 4.898941 16 H 1.087926 2.632682 4.477176 4.995078 4.257206 11 12 13 14 15 11 H 0.000000 12 H 1.892776 0.000000 13 H 1.609488 2.774709 0.000000 14 H 2.652631 4.471126 2.482512 0.000000 15 H 2.520139 4.331781 3.096818 1.852356 0.000000 16 H 1.385489 2.546486 1.846366 3.099121 2.488330 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 0.339543 1.464237 -0.039008 2 6 0 1.509796 0.789844 0.005624 3 6 0 1.543247 -0.730545 0.023279 4 6 0 0.404992 -1.459871 -0.005968 5 6 0 -1.674281 -0.696897 -0.037541 6 6 0 -1.729195 0.640961 0.057588 7 1 0 -0.596560 -0.963181 -0.043105 8 1 0 0.459552 -2.534404 0.007114 9 1 0 2.495335 -1.229540 0.059091 10 1 0 2.438354 1.332028 0.029079 11 1 0 -0.632309 0.917222 -0.062766 12 1 0 0.341600 2.540172 -0.050982 13 1 0 -1.804265 1.142537 1.017143 14 1 0 -1.706545 -1.332042 0.844582 15 1 0 -1.627316 -1.199421 -1.001321 16 1 0 -1.732453 1.280260 -0.822678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8698797 3.2075974 1.9878439 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 141.7815578617 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000086 0.000237 0.003729 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.339603153667 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0158 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 -0.096683254 0.011648759 -0.045967462 2 6 0.010793860 -0.031476436 0.047462733 3 6 0.048042421 0.025621301 -0.020143032 4 6 -0.102676577 0.008310501 -0.043122885 5 6 0.158268747 -0.008410116 0.053033310 6 6 0.135277204 -0.034333992 0.060078883 7 1 -0.141175890 -0.005971850 -0.030352326 8 1 -0.000466723 -0.009307502 0.012514739 9 1 -0.016242706 0.000638424 -0.006389751 10 1 -0.015345484 0.002186683 -0.008021051 11 1 -0.104708870 0.037756868 -0.066938779 12 1 0.010345644 0.008089537 -0.008229262 13 1 0.025999106 -0.014525585 -0.009226622 14 1 0.029139178 -0.029654758 0.007997292 15 1 0.022645296 0.014298018 0.036409575 16 1 0.036788047 0.025130146 0.020894640 ------------------------------------------------------------------- Cartesian Forces: Max 0.158268747 RMS 0.051619263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.236648797 RMS 0.042848241 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-01 DEPred=-1.53D-01 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1943D-01 Trust test= 9.21D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10776307 RMS(Int)= 0.02429274 Iteration 2 RMS(Cart)= 0.03372857 RMS(Int)= 0.00149628 Iteration 3 RMS(Cart)= 0.00007509 RMS(Int)= 0.00147389 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00147389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55378 -0.01278 -0.01435 0.00000 -0.01544 2.53834 R2 2.10794 0.08599 0.17187 0.00000 0.17236 2.28030 R3 2.03335 0.01444 0.02269 0.00000 0.02269 2.05604 R4 2.87401 -0.04777 -0.07234 0.00000 -0.07398 2.80002 R5 2.03243 0.01580 0.02085 0.00000 0.02085 2.05328 R6 2.55526 -0.01413 -0.01140 0.00000 -0.01214 2.54312 R7 2.03245 0.01585 0.02088 0.00000 0.02088 2.05332 R8 2.11378 0.08901 0.18355 0.00000 0.18437 2.29815 R9 2.03334 0.01442 0.02266 0.00000 0.02266 2.05600 R10 2.53669 0.05842 0.10396 0.00000 0.10557 2.64226 R11 2.09787 0.23665 0.35585 0.00000 0.35649 2.45436 R12 2.05502 0.02765 0.05224 0.00000 0.05224 2.10726 R13 2.05590 0.02869 0.05400 0.00000 0.05400 2.10991 R14 2.14961 0.21866 0.34017 0.00000 0.34034 2.48995 R15 2.05099 0.02354 0.04418 0.00000 0.04418 2.09518 R16 2.05588 0.02917 0.05396 0.00000 0.05396 2.10984 A1 2.10650 0.01265 0.02420 0.00000 0.02267 2.12916 A2 2.09176 -0.00060 -0.00528 0.00000 -0.00451 2.08724 A3 2.08493 -0.01205 -0.01892 0.00000 -0.01816 2.06678 A4 2.11567 0.02572 0.04254 0.00000 0.03890 2.15457 A5 2.09068 -0.00532 -0.00743 0.00000 -0.00560 2.08508 A6 2.07684 -0.02040 -0.03512 0.00000 -0.03329 2.04354 A7 2.11816 0.02550 0.04753 0.00000 0.04429 2.16245 A8 2.07564 -0.02020 -0.03751 0.00000 -0.03589 2.03974 A9 2.08939 -0.00530 -0.01001 0.00000 -0.00840 2.08099 A10 2.11174 0.01256 0.03469 0.00000 0.03395 2.14569 A11 2.08942 -0.00020 -0.00994 0.00000 -0.00958 2.07984 A12 2.08202 -0.01236 -0.02475 0.00000 -0.02436 2.05766 A13 1.85368 -0.01825 -0.02279 0.00000 -0.01957 1.83411 A14 2.12163 -0.00651 -0.01233 0.00000 -0.01086 2.11078 A15 2.12340 -0.00385 -0.00881 0.00000 -0.00840 2.11500 A16 1.46336 0.02113 0.04170 0.00000 0.04019 1.50356 A17 1.41300 0.02109 0.04381 0.00000 0.04303 1.45603 A18 2.03767 0.00964 0.02017 0.00000 0.01517 2.05284 A19 1.76716 -0.00936 -0.00910 0.00000 -0.00549 1.76167 A20 2.12477 -0.00253 -0.00605 0.00000 -0.00686 2.11791 A21 2.12756 -0.00093 -0.00047 0.00000 -0.00130 2.12626 A22 1.61882 0.00689 0.01480 0.00000 0.01374 1.63256 A23 1.34341 0.02540 0.05390 0.00000 0.05209 1.39550 A24 2.03038 0.00276 0.00559 0.00000 0.00430 2.03469 A25 2.84714 0.02436 0.04888 0.00000 0.04807 2.89521 A26 3.35963 -0.02610 -0.07130 0.00000 -0.06983 3.28980 A27 3.18034 -0.00323 -0.00652 0.00000 -0.00627 3.17406 D1 0.00128 0.00154 0.00256 0.00000 0.00248 0.00376 D2 -3.14053 0.00121 0.00212 0.00000 0.00227 -3.13827 D3 -3.14127 0.00040 0.00065 0.00000 0.00052 -3.14075 D4 0.00010 0.00007 0.00021 0.00000 0.00031 0.00041 D5 2.66590 -0.00030 0.00020 0.00000 0.00015 2.66605 D6 -0.47474 0.00083 0.00211 0.00000 0.00209 -0.47266 D7 0.00082 0.00091 0.00164 0.00000 0.00186 0.00268 D8 -3.14155 -0.00019 0.00009 0.00000 0.00058 -3.14097 D9 -3.14055 0.00124 0.00208 0.00000 0.00207 -3.13848 D10 0.00026 0.00014 0.00052 0.00000 0.00079 0.00105 D11 -0.00104 -0.00134 -0.00209 0.00000 -0.00159 -0.00264 D12 3.14116 -0.00110 -0.00087 0.00000 -0.00014 3.14102 D13 3.14134 -0.00023 -0.00052 0.00000 -0.00027 3.14106 D14 0.00035 0.00002 0.00070 0.00000 0.00118 0.00153 D15 -0.06627 -0.00155 -0.00165 0.00000 -0.00139 -0.06766 D16 -2.15893 -0.00574 -0.01347 0.00000 -0.00997 -2.16890 D17 2.02751 0.00329 0.00991 0.00000 0.00693 2.03444 D18 3.05184 -0.00072 -0.00028 0.00000 0.00015 3.05199 D19 0.95918 -0.00490 -0.01209 0.00000 -0.00843 0.95075 D20 -1.13756 0.00413 0.01128 0.00000 0.00847 -1.12910 D21 0.13801 -0.00811 -0.01552 0.00000 -0.01483 0.12318 D22 -1.61439 -0.00947 -0.02557 0.00000 -0.02573 -1.64012 D23 1.56135 0.01622 0.04272 0.00000 0.04337 1.60472 D24 1.75633 0.00403 0.01697 0.00000 0.01818 1.77451 D25 0.00393 0.00267 0.00692 0.00000 0.00728 0.01121 D26 -3.10351 0.02836 0.07522 0.00000 0.07639 -3.02713 D27 -1.41979 -0.02132 -0.05207 0.00000 -0.05235 -1.47213 D28 3.11100 -0.02268 -0.06212 0.00000 -0.06325 3.04775 D29 0.00356 0.00301 0.00618 0.00000 0.00585 0.00941 D30 -2.79699 0.00348 0.00812 0.00000 0.00785 -2.78913 D31 -0.64794 0.00096 0.00416 0.00000 0.00338 -0.64456 D32 1.38370 0.00062 0.00228 0.00000 0.00294 1.38664 Item Value Threshold Converged? Maximum Force 0.236649 0.000450 NO RMS Force 0.042848 0.000300 NO Maximum Displacement 0.362868 0.001800 NO RMS Displacement 0.138948 0.001200 NO Predicted change in Energy=-1.086833D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580916 0.733969 -0.807313 2 6 0 -1.877500 0.388228 -0.747249 3 6 0 -2.439164 -0.496294 0.300421 4 6 0 -1.711723 -1.037864 1.294705 5 6 0 0.753645 -0.792447 1.682352 6 6 0 1.310771 -0.054504 0.633505 7 1 0 -0.516943 -0.848059 1.418976 8 1 0 -2.204174 -1.677186 2.024419 9 1 0 -3.503803 -0.706713 0.246527 10 1 0 -2.566924 0.766948 -1.496816 11 1 0 0.224519 0.337265 -0.001094 12 1 0 -0.235918 1.388918 -1.604673 13 1 0 1.736131 -0.553502 -0.260548 14 1 0 0.732301 -1.906918 1.651169 15 1 0 0.406906 -0.294123 2.619395 16 1 0 1.437881 1.052991 0.695344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343233 0.000000 3 C 2.488716 1.481708 0.000000 4 C 2.972642 2.496157 1.345760 0.000000 5 C 3.210830 3.770925 3.491629 2.507696 0.000000 6 C 2.505219 3.502508 3.790532 3.246483 1.398224 7 H 2.731898 2.841135 2.251630 1.216129 1.298789 8 H 4.057998 3.472002 2.102831 1.087990 3.106197 9 H 3.424824 2.198033 1.086571 2.102353 4.493864 10 H 2.102554 1.086548 2.200492 3.432391 4.854380 11 H 1.206685 2.231104 2.807301 2.705385 2.095284 12 H 1.088009 2.105077 3.469539 4.058777 4.067201 13 H 2.706517 3.765907 4.213199 3.813281 2.190259 14 H 3.839656 4.222696 3.724590 2.618315 1.115112 15 H 3.711481 4.125337 3.676769 2.607018 1.116514 16 H 2.536788 3.676239 4.193773 3.827652 2.201819 6 7 8 9 10 6 C 0.000000 7 H 2.141782 0.000000 8 H 4.113706 1.975034 0.000000 9 H 4.873936 3.211845 2.406607 0.000000 10 H 4.499952 3.913121 4.301683 2.467522 0.000000 11 H 1.317627 1.992826 3.749569 3.879638 3.195930 12 H 3.079797 3.771670 5.142503 4.300894 2.414968 13 H 1.108720 2.825580 4.691454 5.266641 4.667786 14 H 2.191280 1.653997 2.969002 4.621481 5.286233 15 H 2.195028 1.612870 3.014066 4.592862 5.187748 16 H 1.116479 2.821165 4.741822 5.264812 4.574479 11 12 13 14 15 11 H 0.000000 12 H 1.972167 0.000000 13 H 1.773626 3.077116 0.000000 14 H 2.832697 4.732916 2.548347 0.000000 15 H 2.701644 4.592232 3.182481 1.909045 0.000000 16 H 1.571477 2.864354 1.893014 3.189438 2.565073 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 0.472265 1.484797 -0.037502 2 6 0 1.602145 0.759607 0.004255 3 6 0 1.621494 -0.721855 0.023057 4 6 0 0.514945 -1.487335 -0.002667 5 6 0 -1.869538 -0.711878 -0.040742 6 6 0 -1.899101 0.682538 0.058040 7 1 0 -0.608832 -1.024084 -0.041331 8 1 0 0.618845 -2.570233 0.013379 9 1 0 2.596667 -1.199833 0.057877 10 1 0 2.562584 1.267242 0.025496 11 1 0 -0.618245 0.968642 -0.058977 12 1 0 0.531268 2.571134 -0.049962 13 1 0 -1.993034 1.189366 1.039652 14 1 0 -1.950658 -1.352849 0.868132 15 1 0 -1.864371 -1.221015 -1.034400 16 1 0 -1.927482 1.336388 -0.846505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7426793 2.7022418 1.7664946 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 137.7232103377 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000259 0.000305 0.004505 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.201838606490 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0095 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 -0.017101586 -0.010050225 0.008700527 2 6 0.011050726 -0.017939014 0.028506710 3 6 0.032850225 0.012485031 -0.006575811 4 6 -0.002647445 0.013555070 -0.019113467 5 6 0.083715411 0.023323537 -0.015417797 6 6 0.035783503 -0.037639744 0.065625333 7 1 -0.109479428 -0.010136710 -0.019877972 8 1 0.004493713 -0.003648870 0.006409318 9 1 -0.010713702 0.000241387 -0.003937594 10 1 -0.009928505 0.001582337 -0.005301339 11 1 -0.079126136 0.029943859 -0.062329256 12 1 0.008083535 0.002162423 -0.000503212 13 1 0.006460573 -0.001177651 0.007056964 14 1 0.013811435 0.003461199 0.004189308 15 1 0.016967548 -0.001057007 0.002453827 16 1 0.015780135 -0.005105623 0.010114461 ------------------------------------------------------------------- Cartesian Forces: Max 0.109479428 RMS 0.030024326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099037524 RMS 0.017750190 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.505 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.84221. Iteration 1 RMS(Cart)= 0.09651789 RMS(Int)= 0.01541075 Iteration 2 RMS(Cart)= 0.02123020 RMS(Int)= 0.00130207 Iteration 3 RMS(Cart)= 0.00002764 RMS(Int)= 0.00129839 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00129839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53834 -0.01162 -0.01300 0.00000 -0.01392 2.52442 R2 2.28030 -0.01163 0.14516 0.00000 0.14547 2.42578 R3 2.05604 0.00423 0.01911 0.00000 0.01911 2.07515 R4 2.80002 -0.02879 -0.06231 0.00000 -0.06363 2.73639 R5 2.05328 0.01051 0.01756 0.00000 0.01756 2.07084 R6 2.54312 -0.01521 -0.01022 0.00000 -0.01083 2.53228 R7 2.05332 0.01065 0.01758 0.00000 0.01758 2.07090 R8 2.29815 -0.01348 0.15528 0.00000 0.15590 2.45405 R9 2.05600 0.00441 0.01909 0.00000 0.01909 2.07509 R10 2.64226 -0.04194 0.08891 0.00000 0.09019 2.73245 R11 2.45436 0.09904 0.30024 0.00000 0.30075 2.75511 R12 2.10726 -0.00384 0.04399 0.00000 0.04399 2.15125 R13 2.10991 -0.00368 0.04548 0.00000 0.04548 2.15539 R14 2.48995 0.09433 0.28664 0.00000 0.28674 2.77670 R15 2.09518 -0.00268 0.03721 0.00000 0.03721 2.13239 R16 2.10984 -0.00271 0.04544 0.00000 0.04544 2.15529 A1 2.12916 -0.00023 0.01909 0.00000 0.01759 2.14676 A2 2.08724 0.00755 -0.00380 0.00000 -0.00305 2.08419 A3 2.06678 -0.00732 -0.01529 0.00000 -0.01455 2.05223 A4 2.15457 0.00460 0.03276 0.00000 0.02964 2.18421 A5 2.08508 0.00214 -0.00472 0.00000 -0.00316 2.08192 A6 2.04354 -0.00675 -0.02804 0.00000 -0.02648 2.01706 A7 2.16245 0.00457 0.03730 0.00000 0.03455 2.19700 A8 2.03974 -0.00652 -0.03023 0.00000 -0.02885 2.01089 A9 2.08099 0.00195 -0.00707 0.00000 -0.00570 2.07529 A10 2.14569 0.00047 0.02859 0.00000 0.02781 2.17350 A11 2.07984 0.00740 -0.00807 0.00000 -0.00770 2.07214 A12 2.05766 -0.00787 -0.02052 0.00000 -0.02012 2.03754 A13 1.83411 -0.00131 -0.01648 0.00000 -0.01339 1.82072 A14 2.11078 -0.00204 -0.00914 0.00000 -0.00812 2.10265 A15 2.11500 -0.00208 -0.00707 0.00000 -0.00697 2.10803 A16 1.50356 0.00628 0.03385 0.00000 0.03239 1.53595 A17 1.45603 0.00809 0.03624 0.00000 0.03544 1.49148 A18 2.05284 0.00284 0.01277 0.00000 0.00815 2.06099 A19 1.76167 0.00272 -0.00462 0.00000 -0.00152 1.76015 A20 2.11791 -0.00174 -0.00578 0.00000 -0.00664 2.11127 A21 2.12626 -0.00171 -0.00109 0.00000 -0.00210 2.12416 A22 1.63256 0.00031 0.01158 0.00000 0.01073 1.64329 A23 1.39550 0.00942 0.04387 0.00000 0.04230 1.43780 A24 2.03469 0.00225 0.00362 0.00000 0.00233 2.03702 A25 2.89521 0.00742 0.04049 0.00000 0.04000 2.93522 A26 3.28980 -0.00387 -0.05881 0.00000 -0.05745 3.23235 A27 3.17406 -0.00038 -0.00528 0.00000 -0.00512 3.16894 D1 0.00376 -0.00008 0.00209 0.00000 0.00203 0.00580 D2 -3.13827 -0.00018 0.00191 0.00000 0.00206 -3.13620 D3 -3.14075 0.00003 0.00044 0.00000 0.00032 -3.14043 D4 0.00041 -0.00008 0.00026 0.00000 0.00035 0.00076 D5 2.66605 0.00018 0.00013 0.00000 0.00005 2.66610 D6 -0.47266 0.00005 0.00176 0.00000 0.00172 -0.47093 D7 0.00268 -0.00017 0.00157 0.00000 0.00178 0.00446 D8 -3.14097 -0.00018 0.00049 0.00000 0.00094 -3.14003 D9 -3.13848 -0.00007 0.00174 0.00000 0.00175 -3.13673 D10 0.00105 -0.00008 0.00066 0.00000 0.00091 0.00196 D11 -0.00264 -0.00024 -0.00134 0.00000 -0.00086 -0.00350 D12 3.14102 -0.00018 -0.00012 0.00000 0.00053 3.14155 D13 3.14106 -0.00022 -0.00023 0.00000 0.00003 3.14109 D14 0.00153 -0.00015 0.00100 0.00000 0.00142 0.00295 D15 -0.06766 -0.00007 -0.00117 0.00000 -0.00087 -0.06853 D16 -2.16890 -0.00050 -0.00840 0.00000 -0.00534 -2.17424 D17 2.03444 0.00046 0.00583 0.00000 0.00326 2.03770 D18 3.05199 -0.00020 0.00012 0.00000 0.00054 3.05253 D19 0.95075 -0.00063 -0.00710 0.00000 -0.00393 0.94682 D20 -1.12910 0.00033 0.00713 0.00000 0.00466 -1.12443 D21 0.12318 -0.00303 -0.01249 0.00000 -0.01186 0.11132 D22 -1.64012 -0.00465 -0.02167 0.00000 -0.02175 -1.66187 D23 1.60472 0.00955 0.03653 0.00000 0.03708 1.64180 D24 1.77451 0.00309 0.01532 0.00000 0.01630 1.79081 D25 0.01121 0.00148 0.00613 0.00000 0.00640 0.01762 D26 -3.02713 0.01567 0.06433 0.00000 0.06523 -2.96190 D27 -1.47213 -0.01137 -0.04409 0.00000 -0.04424 -1.51638 D28 3.04775 -0.01299 -0.05327 0.00000 -0.05414 2.99362 D29 0.00941 0.00121 0.00493 0.00000 0.00469 0.01410 D30 -2.78913 0.00044 0.00662 0.00000 0.00647 -2.78266 D31 -0.64456 -0.00074 0.00285 0.00000 0.00219 -0.64237 D32 1.38664 0.00131 0.00248 0.00000 0.00296 1.38960 Item Value Threshold Converged? Maximum Force 0.099038 0.000450 NO RMS Force 0.017750 0.000300 NO Maximum Displacement 0.299627 0.001800 NO RMS Displacement 0.116251 0.001200 NO Predicted change in Energy=-7.158518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678497 0.752606 -0.864633 2 6 0 -1.960700 0.389837 -0.770334 3 6 0 -2.509233 -0.474821 0.253525 4 6 0 -1.822682 -1.035755 1.258350 5 6 0 0.876400 -0.820319 1.758595 6 6 0 1.441236 -0.055149 0.669442 7 1 0 -0.548206 -0.882408 1.454896 8 1 0 -2.359359 -1.674728 1.972139 9 1 0 -3.585195 -0.667316 0.174805 10 1 0 -2.678340 0.759825 -1.511257 11 1 0 0.222422 0.357141 -0.040164 12 1 0 -0.364270 1.415610 -1.681675 13 1 0 1.889537 -0.568780 -0.229738 14 1 0 0.890856 -1.958333 1.733038 15 1 0 0.555338 -0.308969 2.726256 16 1 0 1.595782 1.072271 0.745875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335866 0.000000 3 C 2.471528 1.448037 0.000000 4 C 3.002408 2.483329 1.340027 0.000000 5 C 3.431199 3.988621 3.721171 2.753488 0.000000 6 C 2.738453 3.720771 3.994411 3.458548 1.445953 7 H 2.840856 2.926671 2.335605 1.298628 1.457940 8 H 4.094450 3.455795 2.101398 1.098091 3.353468 9 H 3.397867 2.156350 1.095876 2.101492 4.736837 10 H 2.101796 1.095839 2.160417 3.409836 5.081826 11 H 1.283666 2.302225 2.870602 2.794413 2.247139 12 H 1.098121 2.105075 3.452477 4.096328 4.286502 13 H 2.957017 4.004437 4.426234 4.026541 2.245704 14 H 4.069393 4.462304 3.993793 2.905128 1.138392 15 H 3.942560 4.364049 3.941257 2.887550 1.140582 16 H 2.805043 3.925961 4.414415 4.048741 2.263849 6 7 8 9 10 6 C 0.000000 7 H 2.293289 0.000000 8 H 4.331810 2.043425 0.000000 9 H 5.087673 3.302756 2.397490 0.000000 10 H 4.731863 4.004056 4.261789 2.387870 0.000000 11 H 1.469364 2.089391 3.852719 3.948882 3.277299 12 H 3.309189 3.892660 5.184682 4.261392 2.411227 13 H 1.128412 2.979755 4.911669 5.490542 4.926761 14 H 2.248613 1.818207 3.271315 4.912214 5.536515 15 H 2.253824 1.778482 3.305972 4.876712 5.436498 16 H 1.140528 2.986665 4.969192 5.494980 4.843592 11 12 13 14 15 11 H 0.000000 12 H 2.039393 0.000000 13 H 1.916387 3.335501 0.000000 14 H 2.992068 4.961764 2.603980 0.000000 15 H 2.864893 4.821795 3.253535 1.954342 0.000000 16 H 1.736487 3.138899 1.931621 3.264349 2.629117 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 0.580256 1.497376 -0.035647 2 6 0 1.678119 0.737265 0.002660 3 6 0 1.689292 -0.710597 0.022232 4 6 0 0.610107 -1.504669 0.000256 5 6 0 -2.031272 -0.728157 -0.042670 6 6 0 -2.042173 0.714264 0.057748 7 1 0 -0.616237 -1.079223 -0.038612 8 1 0 0.755197 -2.592970 0.019043 9 1 0 2.683949 -1.169399 0.055427 10 1 0 2.662645 1.218130 0.021140 11 1 0 -0.607195 1.010096 -0.053395 12 1 0 0.681467 2.590745 -0.048725 13 1 0 -2.153922 1.225874 1.057288 14 1 0 -2.152957 -1.372586 0.887836 15 1 0 -2.062897 -1.242698 -1.060105 16 1 0 -2.096032 1.379136 -0.867373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6557619 2.3596720 1.6048298 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 134.7513353915 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000289 0.000128 0.002432 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.178325946714 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0085 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 0.026231301 -0.014179267 0.027499596 2 6 0.011805534 -0.003761477 0.008969393 3 6 0.017193223 -0.001249879 0.007540250 4 6 0.039212136 0.008835998 0.000319160 5 6 0.067134663 0.045582489 -0.053518258 6 6 -0.005013014 -0.049264307 0.083350664 7 1 -0.101836363 -0.009291507 -0.019856773 8 1 0.008798429 0.000456712 0.002233669 9 1 -0.006664356 -0.000562330 -0.001492644 10 1 -0.005408889 0.001501053 -0.003653936 11 1 -0.074256000 0.028134767 -0.061425506 12 1 0.006859124 -0.002342582 0.005382117 13 1 -0.005994156 0.007220822 0.018595203 14 1 0.005066344 0.024984365 0.001408738 15 1 0.014174759 -0.010551612 -0.019791608 16 1 0.002697264 -0.025513245 0.004439934 ------------------------------------------------------------------- Cartesian Forces: Max 0.101836363 RMS 0.031074844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107308079 RMS 0.018503306 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00670 0.01005 0.01365 0.01535 Eigenvalues --- 0.01604 0.01878 0.02221 0.02708 0.04743 Eigenvalues --- 0.05291 0.06036 0.06947 0.07127 0.09817 Eigenvalues --- 0.10126 0.11405 0.12338 0.15836 0.15972 Eigenvalues --- 0.15999 0.16000 0.16025 0.17766 0.19315 Eigenvalues --- 0.20499 0.21932 0.28977 0.35165 0.36773 Eigenvalues --- 0.36773 0.36773 0.37058 0.37226 0.37230 Eigenvalues --- 0.37230 0.37247 0.40338 0.41669 0.52476 Eigenvalues --- 0.53351 0.67217 RFO step: Lambda=-4.83108106D-02 EMin= 4.37645650D-03 Quartic linear search produced a step of -0.08865. Iteration 1 RMS(Cart)= 0.04192763 RMS(Int)= 0.00088993 Iteration 2 RMS(Cart)= 0.00078725 RMS(Int)= 0.00023800 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00023798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52442 -0.00645 0.00123 -0.01188 -0.01057 2.51385 R2 2.42578 -0.05647 -0.01290 -0.09978 -0.11268 2.31309 R3 2.07515 -0.00346 -0.00169 -0.00288 -0.00457 2.07058 R4 2.73639 -0.00296 0.00564 -0.02175 -0.01603 2.72037 R5 2.07084 0.00652 -0.00156 0.01942 0.01786 2.08870 R6 2.53228 -0.01282 0.00096 -0.02208 -0.02109 2.51119 R7 2.07090 0.00675 -0.00156 0.01994 0.01838 2.08929 R8 2.45405 -0.05911 -0.01382 -0.10487 -0.11874 2.33531 R9 2.07509 -0.00311 -0.00169 -0.00212 -0.00381 2.07128 R10 2.73245 -0.10731 -0.00800 -0.13354 -0.14162 2.59083 R11 2.75511 0.04498 -0.02666 0.14991 0.12319 2.87830 R12 2.15125 -0.02494 -0.00390 -0.04653 -0.05044 2.10081 R13 2.15539 -0.02551 -0.00403 -0.04744 -0.05147 2.10391 R14 2.77670 0.04373 -0.02542 0.15518 0.12977 2.90647 R15 2.13239 -0.02049 -0.00330 -0.03790 -0.04120 2.09119 R16 2.15529 -0.02456 -0.00403 -0.04514 -0.04917 2.10611 A1 2.14676 -0.00648 -0.00156 -0.01804 -0.01951 2.12725 A2 2.08419 0.01190 0.00027 0.05046 0.05069 2.13488 A3 2.05223 -0.00541 0.00129 -0.03241 -0.03117 2.02106 A4 2.18421 -0.00412 -0.00263 0.00908 0.00663 2.19084 A5 2.08192 0.00365 0.00028 0.00630 0.00650 2.08841 A6 2.01706 0.00047 0.00235 -0.01539 -0.01313 2.00393 A7 2.19700 -0.00479 -0.00306 0.00639 0.00346 2.20046 A8 2.01089 0.00117 0.00256 -0.01239 -0.00990 2.00099 A9 2.07529 0.00362 0.00051 0.00600 0.00644 2.08174 A10 2.17350 -0.00636 -0.00247 -0.01886 -0.02134 2.15216 A11 2.07214 0.01205 0.00068 0.05189 0.05257 2.12472 A12 2.03754 -0.00568 0.00178 -0.03303 -0.03124 2.00630 A13 1.82072 0.00789 0.00119 0.00948 0.01054 1.83126 A14 2.10265 -0.00093 0.00072 -0.00775 -0.00763 2.09502 A15 2.10803 -0.00160 0.00062 -0.01109 -0.01136 2.09667 A16 1.53595 -0.00142 -0.00287 0.02268 0.02001 1.55595 A17 1.49148 0.00072 -0.00314 0.03646 0.03362 1.52510 A18 2.06099 0.00137 -0.00072 0.00795 0.00654 2.06753 A19 1.76015 0.00921 0.00013 0.02063 0.02077 1.78092 A20 2.11127 -0.00154 0.00059 -0.01002 -0.00996 2.10132 A21 2.12416 -0.00245 0.00019 -0.01368 -0.01440 2.10976 A22 1.64329 -0.00329 -0.00095 0.00303 0.00236 1.64565 A23 1.43780 0.00086 -0.00375 0.04291 0.03952 1.47732 A24 2.03702 0.00291 -0.00021 0.01351 0.01266 2.04968 A25 2.93522 0.00027 -0.00355 0.01684 0.01337 2.94859 A26 3.23235 0.00499 0.00509 0.00744 0.01235 3.24470 A27 3.16894 0.00067 0.00045 0.00222 0.00262 3.17156 D1 0.00580 -0.00079 -0.00018 -0.00215 -0.00234 0.00345 D2 -3.13620 -0.00087 -0.00018 -0.00201 -0.00214 -3.13834 D3 -3.14043 -0.00013 -0.00003 0.00056 0.00051 -3.13992 D4 0.00076 -0.00022 -0.00003 0.00070 0.00072 0.00147 D5 2.66610 0.00035 0.00000 0.00506 0.00494 2.67105 D6 -0.47093 -0.00034 -0.00015 0.00218 0.00206 -0.46888 D7 0.00446 -0.00073 -0.00016 -0.00070 -0.00077 0.00370 D8 -3.14003 -0.00039 -0.00008 0.00179 0.00183 -3.13820 D9 -3.13673 -0.00065 -0.00015 -0.00084 -0.00096 -3.13770 D10 0.00196 -0.00032 -0.00008 0.00165 0.00163 0.00359 D11 -0.00350 -0.00007 0.00008 0.00246 0.00265 -0.00085 D12 3.14155 -0.00006 -0.00005 0.00320 0.00332 -3.13832 D13 3.14109 -0.00041 0.00000 -0.00009 -0.00003 3.14106 D14 0.00295 -0.00040 -0.00013 0.00065 0.00064 0.00359 D15 -0.06853 0.00045 0.00008 0.00356 0.00363 -0.06490 D16 -2.17424 0.00123 0.00047 0.00397 0.00441 -2.16983 D17 2.03770 -0.00044 -0.00029 0.00352 0.00335 2.04105 D18 3.05253 -0.00012 -0.00005 0.00180 0.00182 3.05435 D19 0.94682 0.00066 0.00035 0.00221 0.00260 0.94942 D20 -1.12443 -0.00102 -0.00041 0.00175 0.00154 -1.12289 D21 0.11132 -0.00064 0.00105 -0.01002 -0.00887 0.10245 D22 -1.66187 -0.00217 0.00193 -0.02393 -0.02190 -1.68377 D23 1.64180 0.00561 -0.00329 0.05125 0.04779 1.68958 D24 1.79081 0.00224 -0.00144 0.02068 0.01922 1.81003 D25 0.01762 0.00071 -0.00057 0.00676 0.00619 0.02381 D26 -2.96190 0.00849 -0.00578 0.08194 0.07587 -2.88603 D27 -1.51638 -0.00586 0.00392 -0.05633 -0.05216 -1.56853 D28 2.99362 -0.00740 0.00480 -0.07024 -0.06519 2.92843 D29 0.01410 0.00038 -0.00042 0.00493 0.00450 0.01860 D30 -2.78266 -0.00087 -0.00057 0.00169 0.00141 -2.78125 D31 -0.64237 -0.00145 -0.00019 -0.00358 -0.00380 -0.64617 D32 1.38960 0.00187 -0.00026 0.01034 0.00973 1.39933 Item Value Threshold Converged? Maximum Force 0.107308 0.000450 NO RMS Force 0.018503 0.000300 NO Maximum Displacement 0.118479 0.001800 NO RMS Displacement 0.042017 0.001200 NO Predicted change in Energy=-2.764548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684639 0.750660 -0.869320 2 6 0 -1.959380 0.384669 -0.765840 3 6 0 -2.503169 -0.473304 0.254206 4 6 0 -1.824572 -1.030473 1.251682 5 6 0 0.879291 -0.800524 1.727341 6 6 0 1.418663 -0.072646 0.698295 7 1 0 -0.610902 -0.869637 1.419972 8 1 0 -2.312080 -1.677283 1.990158 9 1 0 -3.588863 -0.662933 0.166646 10 1 0 -2.694832 0.749074 -1.506105 11 1 0 0.164222 0.368682 -0.074467 12 1 0 -0.327307 1.409273 -1.668760 13 1 0 1.875201 -0.584248 -0.170279 14 1 0 0.918807 -1.911275 1.703756 15 1 0 0.606845 -0.299493 2.683518 16 1 0 1.607802 1.020170 0.808316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330272 0.000000 3 C 2.463219 1.439555 0.000000 4 C 2.995084 2.468035 1.328867 0.000000 5 C 3.405099 3.959632 3.703813 2.754995 0.000000 6 C 2.749386 3.709987 3.967178 3.426695 1.371009 7 H 2.805647 2.858225 2.257601 1.235793 1.523131 8 H 4.089020 3.459996 2.121228 1.096073 3.320033 9 H 3.392048 2.149934 1.105604 2.103596 4.734882 10 H 2.108643 1.105293 2.151660 3.395516 5.062686 11 H 1.224035 2.233369 2.816370 2.769766 2.263820 12 H 1.095701 2.128084 3.460675 4.089394 4.227598 13 H 2.970424 3.999688 4.400298 3.988660 2.153967 14 H 4.034557 4.433308 3.984830 2.916558 1.111703 15 H 3.923444 4.353351 3.950184 2.914837 1.113343 16 H 2.853486 3.950521 4.408808 4.022797 2.165702 6 7 8 9 10 6 C 0.000000 7 H 2.296769 0.000000 8 H 4.261714 1.967590 0.000000 9 H 5.070149 3.237562 2.446279 0.000000 10 H 4.738718 3.940167 4.272887 2.364561 0.000000 11 H 1.538035 2.089880 3.818471 3.899746 3.220012 12 H 3.293545 3.848912 5.182068 4.277909 2.463229 13 H 1.106609 2.964971 4.836893 5.475008 4.944430 14 H 2.154382 1.872312 3.251985 4.923430 5.517160 15 H 2.156761 1.845135 3.301390 4.906191 5.436314 16 H 1.114507 2.977943 4.902905 5.499992 4.893128 11 12 13 14 15 11 H 0.000000 12 H 1.966266 0.000000 13 H 1.960792 3.327253 0.000000 14 H 2.988257 4.894149 2.487507 0.000000 15 H 2.872082 4.768107 3.135916 1.911830 0.000000 16 H 1.813192 3.167326 1.898238 3.141639 2.501961 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 0.586739 1.496689 -0.032327 2 6 0 1.673033 0.729648 0.002877 3 6 0 1.680457 -0.709793 0.019345 4 6 0 0.610903 -1.498143 -0.001825 5 6 0 -2.022860 -0.690696 -0.038203 6 6 0 -2.036227 0.677128 0.054236 7 1 0 -0.547568 -1.069430 -0.038366 8 1 0 0.699354 -2.590494 0.016056 9 1 0 2.687297 -1.165350 0.052494 10 1 0 2.673558 1.198971 0.021802 11 1 0 -0.540678 1.020401 -0.050875 12 1 0 0.642407 2.590903 -0.044900 13 1 0 -2.165620 1.170732 1.036170 14 1 0 -2.165076 -1.311420 0.873038 15 1 0 -2.097186 -1.184337 -1.033355 16 1 0 -2.138760 1.311032 -0.856685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7664143 2.3719401 1.6218648 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 135.4450382630 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000424 -0.000338 0.000475 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.139837531358 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0066 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 0.028578110 -0.010320679 0.023549493 2 6 0.001289630 0.003640708 -0.004496390 3 6 -0.003601832 -0.002629396 0.002423339 4 6 0.041024662 0.002152500 0.010305344 5 6 0.050713960 0.017083642 -0.011409531 6 6 0.020314501 -0.021956267 0.043634684 7 1 -0.084701953 -0.008790235 -0.014278303 8 1 0.003668595 0.000564287 0.000579947 9 1 -0.001078271 0.000036590 -0.000453932 10 1 -0.000810295 0.000176106 -0.000419467 11 1 -0.059000927 0.024452040 -0.051051884 12 1 0.002293319 -0.001334587 0.002468606 13 1 -0.001865182 0.003803338 0.002158086 14 1 -0.000952275 0.006502133 0.002635522 15 1 0.002975653 -0.005622498 -0.004600400 16 1 0.001152306 -0.007757683 -0.001045112 ------------------------------------------------------------------- Cartesian Forces: Max 0.084701953 RMS 0.022123019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044306028 RMS 0.010532240 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.85D-02 DEPred=-2.76D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 8.4853D-01 1.0354D+00 Trust test= 1.39D+00 RLast= 3.45D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00669 0.00987 0.01393 0.01547 Eigenvalues --- 0.01638 0.01882 0.02240 0.02697 0.04863 Eigenvalues --- 0.05515 0.06007 0.06851 0.07136 0.09879 Eigenvalues --- 0.10313 0.11133 0.11768 0.12486 0.15972 Eigenvalues --- 0.15999 0.16000 0.16033 0.16748 0.18020 Eigenvalues --- 0.20335 0.21909 0.26451 0.29739 0.35206 Eigenvalues --- 0.36773 0.36773 0.36776 0.37215 0.37230 Eigenvalues --- 0.37230 0.37397 0.39226 0.40963 0.52499 Eigenvalues --- 0.53536 0.75327 RFO step: Lambda=-2.18796757D-02 EMin= 4.47852866D-03 Quartic linear search produced a step of 0.87275. Iteration 1 RMS(Cart)= 0.04073803 RMS(Int)= 0.01563447 Iteration 2 RMS(Cart)= 0.02181183 RMS(Int)= 0.00031388 Iteration 3 RMS(Cart)= 0.00003005 RMS(Int)= 0.00029737 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51385 0.00336 -0.00923 0.01427 0.00525 2.51910 R2 2.31309 -0.04115 -0.09835 -0.08687 -0.18515 2.12795 R3 2.07058 -0.00186 -0.00399 -0.00132 -0.00531 2.06527 R4 2.72037 0.00884 -0.01399 0.05458 0.04075 2.76111 R5 2.08870 0.00088 0.01559 -0.00158 0.01401 2.10272 R6 2.51119 0.00491 -0.01841 0.02492 0.00649 2.51769 R7 2.08929 0.00109 0.01604 -0.00088 0.01517 2.10445 R8 2.33531 -0.04431 -0.10363 -0.09540 -0.19922 2.13609 R9 2.07128 -0.00157 -0.00333 -0.00043 -0.00376 2.06752 R10 2.59083 -0.02802 -0.12360 0.01326 -0.11052 2.48031 R11 2.87830 0.04202 0.10752 0.18567 0.29301 3.17131 R12 2.10081 -0.00659 -0.04402 0.00878 -0.03523 2.06558 R13 2.10391 -0.00721 -0.04492 0.00680 -0.03812 2.06579 R14 2.90647 0.04057 0.11326 0.18605 0.29942 3.20588 R15 2.09119 -0.00422 -0.03596 0.01291 -0.02304 2.06814 R16 2.10611 -0.00751 -0.04292 0.00398 -0.03894 2.06717 A1 2.12725 -0.00188 -0.01703 0.00612 -0.01050 2.11674 A2 2.13488 0.00416 0.04424 -0.00328 0.04076 2.17563 A3 2.02106 -0.00228 -0.02720 -0.00285 -0.03025 1.99081 A4 2.19084 -0.00187 0.00579 -0.00191 0.00437 2.19521 A5 2.08841 0.00125 0.00567 -0.00238 0.00305 2.09146 A6 2.00393 0.00062 -0.01146 0.00429 -0.00742 1.99651 A7 2.20046 -0.00222 0.00302 -0.00230 0.00094 2.20140 A8 2.00099 0.00066 -0.00864 0.00183 -0.00692 1.99407 A9 2.08174 0.00156 0.00562 0.00048 0.00598 2.08772 A10 2.15216 -0.00274 -0.01862 -0.00187 -0.02063 2.13153 A11 2.12472 0.00490 0.04588 0.00310 0.04905 2.17376 A12 2.00630 -0.00216 -0.02726 -0.00123 -0.02842 1.97788 A13 1.83126 0.00409 0.00920 0.00181 0.01051 1.84177 A14 2.09502 0.00110 -0.00666 0.02285 0.01581 2.11083 A15 2.09667 0.00065 -0.00991 0.02105 0.01024 2.10691 A16 1.55595 -0.00227 0.01746 -0.03981 -0.02214 1.53381 A17 1.52510 -0.00085 0.02934 -0.03310 -0.00329 1.52181 A18 2.06753 -0.00208 0.00571 -0.02856 -0.02369 2.04384 A19 1.78092 0.00531 0.01813 0.01056 0.02848 1.80940 A20 2.10132 0.00096 -0.00869 0.02209 0.01300 2.11432 A21 2.10976 0.00028 -0.01257 0.01851 0.00508 2.11484 A22 1.64565 -0.00359 0.00206 -0.04234 -0.03988 1.60577 A23 1.47732 -0.00072 0.03449 -0.03693 -0.00231 1.47500 A24 2.04968 -0.00156 0.01105 -0.02616 -0.01589 2.03379 A25 2.94859 0.00201 0.01167 0.01747 0.02903 2.97762 A26 3.24470 0.00120 0.01078 0.00332 0.01368 3.25838 A27 3.17156 0.00006 0.00228 -0.00444 -0.00217 3.16939 D1 0.00345 -0.00023 -0.00205 0.00102 -0.00092 0.00254 D2 -3.13834 -0.00023 -0.00187 0.00145 -0.00021 -3.13855 D3 -3.13992 -0.00003 0.00045 -0.00078 -0.00029 -3.14020 D4 0.00147 -0.00003 0.00062 -0.00034 0.00042 0.00189 D5 2.67105 0.00024 0.00431 0.00000 0.00431 2.67536 D6 -0.46888 0.00005 0.00180 0.00168 0.00367 -0.46520 D7 0.00370 -0.00014 -0.00067 0.00146 0.00102 0.00472 D8 -3.13820 -0.00003 0.00160 -0.00179 0.00010 -3.13810 D9 -3.13770 -0.00014 -0.00084 0.00104 0.00035 -3.13735 D10 0.00359 -0.00004 0.00142 -0.00221 -0.00057 0.00301 D11 -0.00085 0.00008 0.00231 -0.00184 0.00076 -0.00009 D12 -3.13832 0.00001 0.00290 -0.00334 -0.00009 -3.13841 D13 3.14106 -0.00003 -0.00002 0.00154 0.00172 -3.14040 D14 0.00359 -0.00010 0.00056 0.00004 0.00088 0.00447 D15 -0.06490 0.00025 0.00317 -0.00259 0.00064 -0.06426 D16 -2.16983 -0.00073 0.00385 -0.01428 -0.01031 -2.18014 D17 2.04105 0.00110 0.00292 0.00789 0.01083 2.05188 D18 3.05435 0.00008 0.00159 0.00058 0.00241 3.05675 D19 0.94942 -0.00091 0.00227 -0.01110 -0.00854 0.94088 D20 -1.12289 0.00092 0.00134 0.01106 0.01260 -1.11029 D21 0.10245 -0.00049 -0.00774 -0.00047 -0.00789 0.09456 D22 -1.68377 0.00007 -0.01911 0.03628 0.01737 -1.66640 D23 1.68958 0.00191 0.04170 -0.03381 0.00788 1.69746 D24 1.81003 -0.00032 0.01677 -0.03943 -0.02257 1.78746 D25 0.02381 0.00025 0.00540 -0.00268 0.00269 0.02650 D26 -2.88603 0.00209 0.06622 -0.07276 -0.00680 -2.89283 D27 -1.56853 -0.00218 -0.04552 0.03132 -0.01384 -1.58238 D28 2.92843 -0.00161 -0.05689 0.06807 0.01142 2.93985 D29 0.01860 0.00022 0.00393 -0.00201 0.00192 0.02052 D30 -2.78125 -0.00022 0.00123 -0.00144 0.00034 -2.78091 D31 -0.64617 0.00090 -0.00332 0.01134 0.00777 -0.63840 D32 1.39933 -0.00046 0.00849 -0.01345 -0.00509 1.39424 Item Value Threshold Converged? Maximum Force 0.044306 0.000450 NO RMS Force 0.010532 0.000300 NO Maximum Displacement 0.208435 0.001800 NO RMS Displacement 0.046814 0.001200 NO Predicted change in Energy=-2.911992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687407 0.761171 -0.888414 2 6 0 -1.963335 0.391492 -0.777191 3 6 0 -2.513107 -0.479405 0.259224 4 6 0 -1.831880 -1.037950 1.258717 5 6 0 0.921810 -0.789801 1.723789 6 6 0 1.441503 -0.091900 0.741154 7 1 0 -0.721201 -0.876569 1.393204 8 1 0 -2.270296 -1.689583 2.020417 9 1 0 -3.607146 -0.665843 0.167084 10 1 0 -2.711140 0.753867 -1.517187 11 1 0 0.090096 0.406649 -0.155056 12 1 0 -0.295933 1.415335 -1.671505 13 1 0 1.885448 -0.584164 -0.129669 14 1 0 0.941285 -1.882582 1.708652 15 1 0 0.651800 -0.309522 2.667952 16 1 0 1.634592 0.979516 0.847948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333051 0.000000 3 C 2.487827 1.461118 0.000000 4 C 3.026025 2.491086 1.332303 0.000000 5 C 3.437834 3.996801 3.746992 2.803689 0.000000 6 C 2.813447 3.759251 4.002669 3.446435 1.312523 7 H 2.808757 2.803835 2.157447 1.130371 1.678183 8 H 4.119834 3.500244 2.150648 1.094084 3.329735 9 H 3.416917 2.170652 1.113630 2.117002 4.790630 10 H 2.119175 1.112709 2.171592 3.418970 5.107363 11 H 1.126061 2.145661 2.780896 2.789195 2.377666 12 H 1.092892 2.151344 3.497658 4.118730 4.227711 13 H 3.000868 4.022974 4.416956 3.994003 2.099093 14 H 4.048064 4.448331 4.000321 2.933647 1.093059 15 H 3.948114 4.381708 3.980888 2.947069 1.093168 16 H 2.907630 3.991482 4.436040 4.031790 2.098961 6 7 8 9 10 6 C 0.000000 7 H 2.391268 0.000000 8 H 4.238698 1.858517 0.000000 9 H 5.113495 3.142683 2.504007 0.000000 10 H 4.802070 3.884399 4.321971 2.378061 0.000000 11 H 1.696480 2.168400 3.833839 3.863109 3.134149 12 H 3.333372 3.850470 5.212380 4.321556 2.508900 13 H 1.094414 3.033028 4.807809 5.501211 4.984391 14 H 2.095903 1.968611 3.232445 4.954302 5.540497 15 H 2.093690 1.957461 3.295834 4.951760 5.473167 16 H 1.093902 3.048297 4.873082 5.535938 4.952795 11 12 13 14 15 11 H 0.000000 12 H 1.861742 0.000000 13 H 2.050766 3.336716 0.000000 14 H 3.072215 4.881846 2.440646 0.000000 15 H 2.966106 4.764894 3.069853 1.865094 0.000000 16 H 1.928643 3.203827 1.861117 3.068076 2.437193 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 0.609628 1.513084 -0.029928 2 6 0 1.690152 0.733046 0.002201 3 6 0 1.688787 -0.727986 0.018036 4 6 0 0.612370 -1.512812 -0.002088 5 6 0 -2.057129 -0.656494 -0.036242 6 6 0 -2.067931 0.653078 0.051057 7 1 0 -0.436831 -1.093450 -0.034483 8 1 0 0.641489 -2.606399 0.013440 9 1 0 2.703384 -1.186048 0.048774 10 1 0 2.703720 1.191837 0.019898 11 1 0 -0.427565 1.074902 -0.045438 12 1 0 0.632065 2.605673 -0.042550 13 1 0 -2.179755 1.155012 1.017132 14 1 0 -2.184398 -1.280066 0.852430 15 1 0 -2.134268 -1.152028 -1.007588 16 1 0 -2.173106 1.279075 -0.839833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7452076 2.3191475 1.5929428 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 135.2502540095 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000281 -0.000173 0.002098 Ang= -0.24 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) = 0.109442582153 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0051 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 0.002571312 -0.004729817 0.007627902 2 6 -0.007986665 -0.002803520 0.001440452 3 6 -0.004575383 0.004151813 -0.007157556 4 6 0.009974762 0.002811865 -0.000691765 5 6 0.021378435 -0.014843784 0.030435968 6 6 0.039301433 0.008120273 -0.006521162 7 1 -0.033231731 -0.002688236 -0.006114199 8 1 -0.003416010 -0.000125626 -0.000746225 9 1 0.005266210 0.001282288 -0.000232204 10 1 0.002814020 -0.001989307 0.003750905 11 1 -0.022460358 0.009195414 -0.018473258 12 1 -0.002248657 0.001054678 -0.002253175 13 1 0.000583443 0.000531795 -0.007336791 14 1 -0.004139705 -0.007385995 0.002012048 15 1 -0.004470095 0.000041314 0.007372506 16 1 0.000638988 0.007376845 -0.003113446 ------------------------------------------------------------------- Cartesian Forces: Max 0.039301433 RMS 0.011219511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043341731 RMS 0.007594282 Search for a local minimum. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.04D-02 DEPred=-2.91D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 1.4270D+00 1.5943D+00 Trust test= 1.04D+00 RLast= 5.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00668 0.00954 0.01414 0.01563 Eigenvalues --- 0.01687 0.01881 0.02256 0.02676 0.04749 Eigenvalues --- 0.05187 0.05887 0.06793 0.07051 0.08313 Eigenvalues --- 0.09968 0.10598 0.11660 0.12585 0.15977 Eigenvalues --- 0.15999 0.16001 0.16030 0.16363 0.17940 Eigenvalues --- 0.20259 0.21911 0.28319 0.32964 0.35309 Eigenvalues --- 0.36773 0.36773 0.36788 0.37229 0.37230 Eigenvalues --- 0.37249 0.37411 0.39957 0.40977 0.52537 Eigenvalues --- 0.54152 0.88804 RFO step: Lambda=-1.45609994D-02 EMin= 4.55936702D-03 Quartic linear search produced a step of 0.27931. Iteration 1 RMS(Cart)= 0.03361878 RMS(Int)= 0.01044021 Iteration 2 RMS(Cart)= 0.01439395 RMS(Int)= 0.00024745 Iteration 3 RMS(Cart)= 0.00001857 RMS(Int)= 0.00024221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51910 0.00065 0.00147 -0.00514 -0.00366 2.51544 R2 2.12795 -0.00190 -0.05171 -0.00730 -0.05888 2.06907 R3 2.06527 0.00144 -0.00148 0.00378 0.00229 2.06756 R4 2.76111 -0.01061 0.01138 -0.04960 -0.03833 2.72278 R5 2.10272 -0.00503 0.00391 -0.00796 -0.00405 2.09867 R6 2.51769 0.00107 0.00181 -0.01073 -0.00905 2.50863 R7 2.10445 -0.00537 0.00424 -0.00886 -0.00462 2.09983 R8 2.13609 -0.00346 -0.05564 -0.01265 -0.06835 2.06774 R9 2.06752 0.00092 -0.00105 0.00240 0.00135 2.06887 R10 2.48031 0.04334 -0.03087 0.04239 0.01162 2.49193 R11 3.17131 0.03068 0.08184 0.18116 0.26293 3.43423 R12 2.06558 0.00728 -0.00984 0.00660 -0.00324 2.06234 R13 2.06579 0.00749 -0.01065 0.00707 -0.00358 2.06221 R14 3.20588 0.02897 0.08363 0.18008 0.26383 3.46972 R15 2.06814 0.00584 -0.00644 0.00443 -0.00201 2.06613 R16 2.06717 0.00703 -0.01088 0.00641 -0.00447 2.06271 A1 2.11674 0.00486 -0.00293 0.02355 0.02066 2.13740 A2 2.17563 -0.00556 0.01138 -0.02162 -0.01026 2.16537 A3 1.99081 0.00070 -0.00845 -0.00193 -0.01040 1.98041 A4 2.19521 0.00230 0.00122 0.00172 0.00274 2.19795 A5 2.09146 -0.00033 0.00085 0.00528 0.00623 2.09769 A6 1.99651 -0.00197 -0.00207 -0.00700 -0.00897 1.98754 A7 2.20140 0.00198 0.00026 -0.00493 -0.00504 2.19636 A8 1.99407 -0.00180 -0.00193 -0.00259 -0.00434 1.98973 A9 2.08772 -0.00018 0.00167 0.00753 0.00938 2.09710 A10 2.13153 0.00432 -0.00576 0.00863 0.00254 2.13407 A11 2.17376 -0.00565 0.01370 -0.01667 -0.00281 2.17095 A12 1.97788 0.00133 -0.00794 0.00805 0.00027 1.97816 A13 1.84177 -0.00515 0.00293 -0.02675 -0.02335 1.81842 A14 2.11083 0.00182 0.00442 0.01367 0.01742 2.12826 A15 2.10691 0.00216 0.00286 0.01559 0.01772 2.12463 A16 1.53381 0.00044 -0.00618 -0.01884 -0.02486 1.50895 A17 1.52181 0.00063 -0.00092 -0.01297 -0.01353 1.50828 A18 2.04384 -0.00317 -0.00662 -0.01687 -0.02421 2.01962 A19 1.80940 -0.00479 0.00795 -0.01689 -0.00847 1.80093 A20 2.11432 0.00209 0.00363 0.01205 0.01501 2.12933 A21 2.11484 0.00213 0.00142 0.01281 0.01371 2.12855 A22 1.60577 -0.00040 -0.01114 -0.02535 -0.03628 1.56949 A23 1.47500 0.00127 -0.00065 -0.01290 -0.01364 1.46136 A24 2.03379 -0.00345 -0.00444 -0.01342 -0.01860 2.01519 A25 2.97762 0.00240 0.00811 0.01144 0.01942 2.99704 A26 3.25838 -0.00131 0.00382 0.02526 0.02887 3.28725 A27 3.16939 -0.00054 -0.00061 -0.00247 -0.00296 3.16643 D1 0.00254 0.00030 -0.00026 0.00001 -0.00018 0.00236 D2 -3.13855 0.00029 -0.00006 -0.00129 -0.00127 -3.13982 D3 -3.14020 0.00008 -0.00008 0.00104 0.00101 -3.13919 D4 0.00189 0.00007 0.00012 -0.00026 -0.00008 0.00181 D5 2.67536 0.00007 0.00120 0.00380 0.00510 2.68046 D6 -0.46520 0.00027 0.00103 0.00288 0.00403 -0.46117 D7 0.00472 0.00028 0.00028 -0.00038 -0.00001 0.00471 D8 -3.13810 0.00019 0.00003 0.00168 0.00182 -3.13628 D9 -3.13735 0.00029 0.00010 0.00086 0.00102 -3.13633 D10 0.00301 0.00020 -0.00016 0.00292 0.00285 0.00587 D11 -0.00009 0.00006 0.00021 0.00118 0.00149 0.00140 D12 -3.13841 -0.00003 -0.00002 0.00006 0.00019 -3.13822 D13 -3.14040 0.00016 0.00048 -0.00098 -0.00043 -3.14083 D14 0.00447 0.00006 0.00024 -0.00210 -0.00173 0.00274 D15 -0.06426 -0.00019 0.00018 -0.00103 -0.00073 -0.06499 D16 -2.18014 -0.00182 -0.00288 -0.00573 -0.00863 -2.18877 D17 2.05188 0.00157 0.00303 0.00675 0.00980 2.06168 D18 3.05675 0.00004 0.00067 0.00073 0.00159 3.05834 D19 0.94088 -0.00159 -0.00239 -0.00397 -0.00631 0.93457 D20 -1.11029 0.00180 0.00352 0.00851 0.01212 -1.09817 D21 0.09456 -0.00084 -0.00220 -0.00644 -0.00843 0.08614 D22 -1.66640 0.00206 0.00485 0.03138 0.03640 -1.63000 D23 1.69746 -0.00169 0.00220 -0.02888 -0.02659 1.67087 D24 1.78746 -0.00294 -0.00630 -0.04163 -0.04795 1.73951 D25 0.02650 -0.00005 0.00075 -0.00381 -0.00313 0.02337 D26 -2.89283 -0.00380 -0.00190 -0.06407 -0.06611 -2.95894 D27 -1.58238 0.00089 -0.00387 0.02073 0.01706 -1.56532 D28 2.93985 0.00379 0.00319 0.05854 0.06188 3.00173 D29 0.02052 0.00003 0.00054 -0.00172 -0.00110 0.01942 D30 -2.78091 0.00059 0.00010 0.00051 0.00057 -2.78034 D31 -0.63840 0.00171 0.00217 0.00189 0.00404 -0.63436 D32 1.39424 -0.00173 -0.00142 -0.00920 -0.01038 1.38386 Item Value Threshold Converged? Maximum Force 0.043342 0.000450 NO RMS Force 0.007594 0.000300 NO Maximum Displacement 0.147361 0.001800 NO RMS Displacement 0.046300 0.001200 NO Predicted change in Energy=-1.083168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721551 0.756024 -0.895343 2 6 0 -1.995315 0.387059 -0.780217 3 6 0 -2.537963 -0.471064 0.242116 4 6 0 -1.853600 -1.026097 1.235026 5 6 0 0.993409 -0.800478 1.761574 6 6 0 1.519483 -0.099089 0.776590 7 1 0 -0.778296 -0.869033 1.362822 8 1 0 -2.290481 -1.677976 1.998425 9 1 0 -3.629791 -0.653906 0.146152 10 1 0 -2.749063 0.745954 -1.512624 11 1 0 0.052235 0.423280 -0.195809 12 1 0 -0.342487 1.412217 -1.684512 13 1 0 1.938592 -0.574924 -0.114108 14 1 0 0.970114 -1.891451 1.745220 15 1 0 0.693837 -0.334500 2.701787 16 1 0 1.695967 0.974695 0.862020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331114 0.000000 3 C 2.469597 1.440835 0.000000 4 C 2.999327 2.465420 1.327511 0.000000 5 C 3.524626 4.099197 3.858478 2.904069 0.000000 6 C 2.923835 3.874764 4.109368 3.528059 1.318671 7 H 2.782686 2.766138 2.123862 1.094203 1.817317 8 H 4.093872 3.474528 2.145346 1.094801 3.407350 9 H 3.395656 2.147855 1.111184 2.116371 4.899495 10 H 2.119420 1.110569 2.145882 3.389926 5.207487 11 H 1.094903 2.129626 2.775023 2.789299 2.492937 12 H 1.094106 2.144887 3.475451 4.092987 4.307685 13 H 3.075404 4.104233 4.491906 4.050239 2.112446 14 H 4.104075 4.512562 4.072276 2.997082 1.091345 15 H 4.016455 4.458311 4.063639 3.019790 1.091275 16 H 2.996754 4.082624 4.516709 4.091666 2.110456 6 7 8 9 10 6 C 0.000000 7 H 2.493246 0.000000 8 H 4.301348 1.828957 0.000000 9 H 5.217308 3.107667 2.504673 0.000000 10 H 4.916817 3.841913 4.291061 2.342398 0.000000 11 H 1.836095 2.188421 3.836438 3.851569 3.112136 12 H 3.436278 3.831485 5.187292 4.292618 2.503010 13 H 1.093350 3.106332 4.854336 5.575021 5.067018 14 H 2.110122 2.061190 3.277371 5.024706 5.603725 15 H 2.107959 2.060516 3.347506 5.032599 5.548171 16 H 1.091538 3.126038 4.921366 5.615025 5.044755 11 12 13 14 15 11 H 0.000000 12 H 1.830312 0.000000 13 H 2.135749 3.408551 0.000000 14 H 3.157226 4.939657 2.475540 0.000000 15 H 3.062996 4.833695 3.088120 1.848093 0.000000 16 H 2.030989 3.291132 1.847434 3.085725 2.470425 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 0.649341 1.502027 -0.028492 2 6 0 1.725562 0.719255 0.001182 3 6 0 1.723029 -0.721491 0.017071 4 6 0 0.645855 -1.497167 -0.000448 5 6 0 -2.134583 -0.659616 -0.036426 6 6 0 -2.148388 0.656183 0.049452 7 1 0 -0.368449 -1.087846 -0.030862 8 1 0 0.671658 -2.591550 0.015345 9 1 0 2.737013 -1.174979 0.047282 10 1 0 2.741684 1.167199 0.015504 11 1 0 -0.369212 1.100547 -0.041760 12 1 0 0.686937 2.595402 -0.042030 13 1 0 -2.226871 1.173379 1.009537 14 1 0 -2.222425 -1.296702 0.845298 15 1 0 -2.185780 -1.172586 -0.998258 16 1 0 -2.229451 1.291991 -0.834083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8031808 2.1873827 1.5350635 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 134.5266535338 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000265 -0.000029 0.000480 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.955751388773E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0045 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 -0.001597992 0.002915167 -0.004239905 2 6 -0.005211005 0.006043536 -0.009740597 3 6 -0.014291364 -0.002523779 -0.001308784 4 6 -0.002729867 -0.004621601 0.005629484 5 6 0.017959371 -0.007298819 0.016921498 6 6 0.025804564 0.001681867 0.000005478 7 1 -0.005744815 0.000835353 -0.002430612 8 1 -0.004176171 -0.000625855 -0.000312948 9 1 0.002890974 0.000009973 0.000881141 10 1 0.002616615 -0.000262403 0.001203389 11 1 -0.005956769 0.001089037 -0.002468702 12 1 -0.002497240 0.001541778 -0.003039217 13 1 0.000393255 -0.000987511 -0.005994226 14 1 -0.003192168 -0.007089755 0.000140130 15 1 -0.003971883 0.001835532 0.006376312 16 1 -0.000295505 0.007457480 -0.001622442 ------------------------------------------------------------------- Cartesian Forces: Max 0.025804564 RMS 0.006681113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024929507 RMS 0.005767733 Search for a local minimum. Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.39D-02 DEPred=-1.08D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 2.4000D+00 1.2338D+00 Trust test= 1.28D+00 RLast= 4.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00452 0.00669 0.00927 0.01420 0.01571 Eigenvalues --- 0.01690 0.01890 0.02256 0.02641 0.03281 Eigenvalues --- 0.04821 0.05756 0.06338 0.06986 0.07220 Eigenvalues --- 0.09812 0.10390 0.11550 0.12570 0.15990 Eigenvalues --- 0.15999 0.16001 0.16067 0.16218 0.17941 Eigenvalues --- 0.20223 0.21914 0.32384 0.35273 0.36425 Eigenvalues --- 0.36773 0.36773 0.36782 0.37218 0.37230 Eigenvalues --- 0.37230 0.37367 0.39723 0.41018 0.52574 Eigenvalues --- 0.57689 0.76931 RFO step: Lambda=-1.54000748D-02 EMin= 4.51840407D-03 Quartic linear search produced a step of 1.30017. Iteration 1 RMS(Cart)= 0.04013995 RMS(Int)= 0.05348829 Iteration 2 RMS(Cart)= 0.04560162 RMS(Int)= 0.02072569 Iteration 3 RMS(Cart)= 0.02879921 RMS(Int)= 0.00113380 Iteration 4 RMS(Cart)= 0.00004199 RMS(Int)= 0.00112374 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00112374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51544 0.00599 -0.00476 0.01689 0.01195 2.52739 R2 2.06907 0.01414 -0.07655 0.06989 -0.00630 2.06277 R3 2.06756 0.00225 0.00298 0.00958 0.01257 2.08013 R4 2.72278 0.01010 -0.04983 0.09306 0.04265 2.76544 R5 2.09867 -0.00265 -0.00526 0.00177 -0.00349 2.09518 R6 2.50863 0.01114 -0.01177 0.03184 0.01959 2.52822 R7 2.09983 -0.00292 -0.00601 0.00106 -0.00495 2.09488 R8 2.06774 0.01486 -0.08886 0.07748 -0.01134 2.05641 R9 2.06887 0.00182 0.00176 0.00835 0.01011 2.07899 R10 2.49193 0.02493 0.01511 0.00347 0.01911 2.51104 R11 3.43423 0.02090 0.34185 0.18522 0.52699 3.96122 R12 2.06234 0.00715 -0.00421 0.01204 0.00783 2.07017 R13 2.06221 0.00737 -0.00465 0.01255 0.00789 2.07011 R14 3.46972 0.02045 0.34303 0.18509 0.52846 3.99818 R15 2.06613 0.00546 -0.00261 0.00781 0.00519 2.07133 R16 2.06271 0.00716 -0.00581 0.01271 0.00691 2.06961 A1 2.13740 0.00285 0.02686 0.00876 0.03525 2.17266 A2 2.16537 -0.00512 -0.01334 -0.02281 -0.03597 2.12941 A3 1.98041 0.00227 -0.01352 0.01405 0.00071 1.98112 A4 2.19795 0.00050 0.00357 -0.00102 0.00121 2.19916 A5 2.09769 -0.00145 0.00810 -0.01570 -0.00693 2.09075 A6 1.98754 0.00096 -0.01166 0.01672 0.00572 1.99327 A7 2.19636 0.00042 -0.00655 -0.00236 -0.01060 2.18576 A8 1.98973 0.00062 -0.00565 0.01367 0.00887 1.99859 A9 2.09710 -0.00103 0.01220 -0.01131 0.00173 2.09883 A10 2.13407 0.00227 0.00330 0.00189 0.00410 2.13817 A11 2.17095 -0.00509 -0.00365 -0.02095 -0.02406 2.14689 A12 1.97816 0.00282 0.00036 0.01906 0.01997 1.99812 A13 1.81842 -0.00218 -0.03035 -0.00903 -0.03686 1.78156 A14 2.12826 0.00076 0.02266 -0.00015 0.01901 2.14727 A15 2.12463 0.00091 0.02303 0.00229 0.02191 2.14654 A16 1.50895 -0.00030 -0.03233 -0.02002 -0.05219 1.45676 A17 1.50828 -0.00001 -0.01759 -0.01235 -0.02883 1.47945 A18 2.01962 -0.00130 -0.03148 0.00444 -0.03055 1.98908 A19 1.80093 -0.00136 -0.01101 0.00395 -0.00486 1.79607 A20 2.12933 0.00077 0.01952 -0.00092 0.01533 2.14466 A21 2.12855 0.00097 0.01783 0.00056 0.01599 2.14454 A22 1.56949 -0.00081 -0.04717 -0.02507 -0.07170 1.49779 A23 1.46136 -0.00022 -0.01774 -0.01743 -0.03558 1.42578 A24 2.01519 -0.00140 -0.02418 0.00626 -0.02158 1.99361 A25 2.99704 0.00062 0.02525 0.00609 0.03116 3.02819 A26 3.28725 -0.00192 0.03754 0.00342 0.04056 3.32782 A27 3.16643 -0.00019 -0.00385 -0.00025 -0.00367 3.16276 D1 0.00236 0.00001 -0.00023 -0.00201 -0.00205 0.00031 D2 -3.13982 0.00006 -0.00165 -0.00065 -0.00207 3.14129 D3 -3.13919 -0.00004 0.00132 -0.00165 -0.00018 -3.13937 D4 0.00181 0.00000 -0.00010 -0.00030 -0.00020 0.00161 D5 2.68046 0.00006 0.00664 0.00659 0.01362 2.69408 D6 -0.46117 0.00011 0.00524 0.00626 0.01189 -0.44928 D7 0.00471 0.00010 -0.00001 0.00130 0.00150 0.00621 D8 -3.13628 0.00008 0.00237 0.00077 0.00343 -3.13285 D9 -3.13633 0.00006 0.00133 0.00002 0.00153 -3.13480 D10 0.00587 0.00004 0.00371 -0.00051 0.00346 0.00933 D11 0.00140 0.00003 0.00194 -0.00028 0.00194 0.00334 D12 -3.13822 0.00001 0.00025 -0.00145 -0.00075 -3.13897 D13 -3.14083 0.00005 -0.00056 0.00029 -0.00009 -3.14092 D14 0.00274 0.00003 -0.00225 -0.00089 -0.00278 -0.00005 D15 -0.06499 -0.00002 -0.00095 0.00140 0.00097 -0.06402 D16 -2.18877 -0.00065 -0.01122 0.00820 -0.00312 -2.19189 D17 2.06168 0.00072 0.01274 -0.00108 0.01164 2.07331 D18 3.05834 0.00004 0.00207 0.00212 0.00489 3.06324 D19 0.93457 -0.00059 -0.00820 0.00892 0.00080 0.93537 D20 -1.09817 0.00078 0.01576 -0.00035 0.01555 -1.08262 D21 0.08614 -0.00030 -0.01096 -0.00464 -0.01479 0.07135 D22 -1.63000 0.00135 0.04732 0.02372 0.07148 -1.55852 D23 1.67087 -0.00118 -0.03457 -0.02300 -0.05714 1.61373 D24 1.73951 -0.00184 -0.06234 -0.03489 -0.09706 1.64244 D25 0.02337 -0.00020 -0.00406 -0.00654 -0.01079 0.01258 D26 -2.95894 -0.00273 -0.08596 -0.05326 -0.13942 -3.09836 D27 -1.56532 0.00084 0.02218 0.01545 0.03821 -1.52711 D28 3.00173 0.00248 0.08046 0.04381 0.12449 3.12621 D29 0.01942 -0.00005 -0.00144 -0.00291 -0.00414 0.01527 D30 -2.78034 0.00024 0.00074 -0.00297 -0.00258 -2.78292 D31 -0.63436 0.00061 0.00526 -0.01031 -0.00533 -0.63969 D32 1.38386 -0.00069 -0.01349 0.00001 -0.01216 1.37170 Item Value Threshold Converged? Maximum Force 0.024930 0.000450 NO RMS Force 0.005768 0.000300 NO Maximum Displacement 0.335528 0.001800 NO RMS Displacement 0.109123 0.001200 NO Predicted change in Energy=-1.242147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797140 0.768734 -0.944208 2 6 0 -2.077997 0.402623 -0.825456 3 6 0 -2.631214 -0.467603 0.212917 4 6 0 -1.930735 -1.023585 1.207967 5 6 0 1.169052 -0.826657 1.850630 6 6 0 1.697037 -0.116849 0.859129 7 1 0 -0.860975 -0.865427 1.329581 8 1 0 -2.384697 -1.675444 1.969105 9 1 0 -3.720506 -0.653609 0.124843 10 1 0 -2.825602 0.768189 -1.558060 11 1 0 0.000462 0.455273 -0.268117 12 1 0 -0.452144 1.430559 -1.753298 13 1 0 2.061218 -0.571055 -0.069580 14 1 0 1.069715 -1.917122 1.817318 15 1 0 0.817388 -0.376161 2.785190 16 1 0 1.831227 0.968846 0.911157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337436 0.000000 3 C 2.496256 1.463407 0.000000 4 C 3.021473 2.488085 1.337876 0.000000 5 C 3.771247 4.383594 4.153679 3.171825 0.000000 6 C 3.202686 4.166361 4.390259 3.755607 1.328785 7 H 2.800834 2.780877 2.130480 1.088204 2.096189 8 H 4.120890 3.495998 2.145658 1.100152 3.655628 9 H 3.422280 2.171757 1.108564 2.124458 5.188070 10 H 2.119309 1.108719 2.168254 3.414989 5.488166 11 H 1.091571 2.152532 2.829985 2.845236 2.738254 12 H 1.100755 2.135636 3.495335 4.120454 4.550999 13 H 3.275702 4.318855 4.702066 4.215756 2.132721 14 H 4.280770 4.719488 4.286267 3.189422 1.095488 15 H 4.222072 4.693243 4.303232 3.234033 1.095453 16 H 3.223466 4.314912 4.739652 4.267345 2.131881 6 7 8 9 10 6 C 0.000000 7 H 2.706496 0.000000 8 H 4.507973 1.840339 0.000000 9 H 5.493365 3.110173 2.495964 0.000000 10 H 5.203879 3.855765 4.313541 2.377925 0.000000 11 H 2.115744 2.244763 3.903089 3.902518 3.122260 12 H 3.719976 3.865596 5.219033 4.307362 2.471873 13 H 1.096099 3.253232 5.014188 5.785581 5.281113 14 H 2.133692 2.252003 3.466181 5.235185 5.811847 15 H 2.133246 2.274881 3.550701 5.267533 5.783142 16 H 1.095193 3.284446 5.087784 5.837156 5.274784 11 12 13 14 15 11 H 0.000000 12 H 1.833521 0.000000 13 H 2.310732 3.627445 0.000000 14 H 3.334756 5.125653 2.520984 0.000000 15 H 3.268231 5.047160 3.120066 1.837119 0.000000 16 H 2.237440 3.539248 1.840119 3.119269 2.519706 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 0.749610 1.513410 -0.024773 2 6 0 1.827452 0.721938 -0.001025 3 6 0 1.819988 -0.741360 0.015149 4 6 0 0.723517 -1.507835 0.001690 5 6 0 -2.332577 -0.659677 -0.035633 6 6 0 -2.338273 0.666572 0.046232 7 1 0 -0.281229 -1.090825 -0.026200 8 1 0 0.760605 -2.607253 0.017123 9 1 0 2.826034 -1.206123 0.043090 10 1 0 2.840907 1.171488 0.007435 11 1 0 -0.281018 1.153922 -0.034783 12 1 0 0.831953 2.611002 -0.037916 13 1 0 -2.345678 1.203758 1.001642 14 1 0 -2.346414 -1.312300 0.844131 15 1 0 -2.339305 -1.198400 -0.989440 16 1 0 -2.364163 1.316441 -0.834930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7166281 1.8927914 1.3763039 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 131.8979673219 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000263 -0.000123 0.002146 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797617966111E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0038 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 -0.008822964 0.002306522 -0.005490482 2 6 -0.001962311 -0.004855724 0.006419639 3 6 0.004266850 0.004017595 -0.004812272 4 6 -0.011906957 0.000679934 -0.004454009 5 6 0.009246716 0.001601858 0.000035619 6 6 0.005548143 -0.004099383 0.006311738 7 1 0.003302291 0.001236728 -0.000516411 8 1 -0.001146399 0.001387581 -0.002230500 9 1 0.003097196 0.000715273 0.000074113 10 1 0.001750481 -0.001042572 0.001942112 11 1 -0.001804647 -0.001796619 0.002177546 12 1 -0.002112022 -0.000749506 0.000233739 13 1 0.000692064 -0.001668087 -0.001405137 14 1 0.000130627 -0.002674926 -0.001224921 15 1 -0.000148956 0.002100027 0.002103648 16 1 -0.000130111 0.002841299 0.000835579 ------------------------------------------------------------------- Cartesian Forces: Max 0.011906957 RMS 0.003718848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013372979 RMS 0.003056612 Search for a local minimum. Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.58D-02 DEPred=-1.24D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-01 DXNew= 2.4000D+00 2.3932D+00 Trust test= 1.27D+00 RLast= 7.98D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00670 0.00879 0.01403 0.01564 Eigenvalues --- 0.01677 0.01897 0.02114 0.02244 0.02597 Eigenvalues --- 0.04724 0.05589 0.06142 0.07101 0.07322 Eigenvalues --- 0.09528 0.10174 0.11396 0.12508 0.15999 Eigenvalues --- 0.16000 0.16005 0.16055 0.16189 0.17984 Eigenvalues --- 0.20182 0.21949 0.32137 0.35313 0.36764 Eigenvalues --- 0.36773 0.36773 0.36894 0.37194 0.37230 Eigenvalues --- 0.37232 0.37912 0.39332 0.41022 0.52592 Eigenvalues --- 0.60522 0.79269 RFO step: Lambda=-5.18131683D-03 EMin= 4.43569051D-03 Quartic linear search produced a step of 0.75374. Iteration 1 RMS(Cart)= 0.04429449 RMS(Int)= 0.04872536 Iteration 2 RMS(Cart)= 0.04540552 RMS(Int)= 0.01602034 Iteration 3 RMS(Cart)= 0.02215690 RMS(Int)= 0.00131430 Iteration 4 RMS(Cart)= 0.00001563 RMS(Int)= 0.00131220 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00131220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52739 -0.00562 0.00900 -0.02050 -0.01183 2.51556 R2 2.06277 0.00908 -0.00475 0.01701 0.01262 2.07539 R3 2.08013 -0.00128 0.00947 -0.00792 0.00155 2.08168 R4 2.76544 -0.01337 0.03215 -0.07898 -0.04757 2.71786 R5 2.09518 -0.00281 -0.00263 -0.00824 -0.01087 2.08430 R6 2.52822 -0.00576 0.01476 -0.02418 -0.00994 2.51828 R7 2.09488 -0.00317 -0.00373 -0.00954 -0.01327 2.08161 R8 2.05641 0.01130 -0.00854 0.02535 0.01697 2.07338 R9 2.07899 -0.00189 0.00762 -0.01016 -0.00254 2.07645 R10 2.51104 -0.00243 0.01441 -0.02781 -0.01269 2.49835 R11 3.96122 0.00820 0.39721 0.09988 0.49708 4.45831 R12 2.07017 0.00269 0.00590 0.00223 0.00813 2.07830 R13 2.07011 0.00271 0.00595 0.00173 0.00768 2.07778 R14 3.99818 0.00868 0.39832 0.10268 0.50131 4.49949 R15 2.07133 0.00211 0.00391 0.00242 0.00633 2.07766 R16 2.06961 0.00284 0.00520 0.00227 0.00747 2.07709 A1 2.17266 0.00040 0.02657 -0.00120 0.02476 2.19741 A2 2.12941 -0.00213 -0.02711 -0.00815 -0.03495 2.09445 A3 1.98112 0.00172 0.00054 0.00936 0.01020 1.99132 A4 2.19916 0.00068 0.00091 0.00310 0.00226 2.20143 A5 2.09075 -0.00013 -0.00523 0.00186 -0.00250 2.08826 A6 1.99327 -0.00055 0.00431 -0.00496 0.00023 1.99350 A7 2.18576 0.00136 -0.00799 0.00624 -0.00373 2.18204 A8 1.99859 -0.00094 0.00668 -0.00650 0.00116 1.99976 A9 2.09883 -0.00042 0.00130 0.00028 0.00256 2.10139 A10 2.13817 0.00194 0.00309 0.00942 0.01143 2.14960 A11 2.14689 -0.00321 -0.01814 -0.01596 -0.03356 2.11332 A12 1.99812 0.00127 0.01505 0.00654 0.02214 2.02026 A13 1.78156 -0.00257 -0.02778 -0.01778 -0.04269 1.73887 A14 2.14727 -0.00059 0.01433 -0.00850 0.00155 2.14882 A15 2.14654 -0.00053 0.01652 -0.00828 0.00426 2.15080 A16 1.45676 0.00125 -0.03933 -0.00297 -0.04326 1.41351 A17 1.47945 0.00135 -0.02173 0.00136 -0.01993 1.45952 A18 1.98908 0.00113 -0.02302 0.01740 -0.00953 1.97955 A19 1.79607 -0.00156 -0.00366 -0.00365 -0.00471 1.79136 A20 2.14466 -0.00037 0.01156 -0.00528 0.00265 2.14732 A21 2.14454 -0.00048 0.01206 -0.00769 0.00172 2.14627 A22 1.49779 0.00076 -0.05405 -0.00653 -0.06046 1.43733 A23 1.42578 0.00080 -0.02681 -0.00594 -0.03375 1.39204 A24 1.99361 0.00086 -0.01626 0.01351 -0.00704 1.98658 A25 3.02819 -0.00124 0.02348 -0.00644 0.01693 3.04512 A26 3.32782 -0.00139 0.03057 -0.00222 0.02828 3.35610 A27 3.16276 0.00007 -0.00277 0.00230 0.00003 3.16279 D1 0.00031 -0.00015 -0.00154 -0.00059 -0.00195 -0.00164 D2 3.14129 -0.00013 -0.00156 0.00157 0.00019 3.14148 D3 -3.13937 -0.00012 -0.00013 -0.00352 -0.00342 3.14040 D4 0.00161 -0.00009 -0.00015 -0.00136 -0.00127 0.00034 D5 2.69408 -0.00001 0.01026 0.01111 0.02193 2.71600 D6 -0.44928 -0.00005 0.00896 0.01381 0.02327 -0.42601 D7 0.00621 -0.00009 0.00113 0.00273 0.00403 0.01024 D8 -3.13285 -0.00012 0.00259 -0.00268 0.00019 -3.13266 D9 -3.13480 -0.00012 0.00115 0.00067 0.00199 -3.13281 D10 0.00933 -0.00015 0.00261 -0.00474 -0.00185 0.00748 D11 0.00334 -0.00013 0.00146 -0.00478 -0.00296 0.00039 D12 -3.13897 -0.00010 -0.00057 -0.00432 -0.00451 3.13971 D13 -3.14092 -0.00010 -0.00007 0.00090 0.00109 -3.13983 D14 -0.00005 -0.00007 -0.00210 0.00137 -0.00046 -0.00051 D15 -0.06402 0.00008 0.00073 0.00736 0.00891 -0.05511 D16 -2.19189 0.00033 -0.00235 0.01648 0.01399 -2.17790 D17 2.07331 -0.00018 0.00877 -0.00127 0.00757 2.08088 D18 3.06324 -0.00004 0.00369 0.00450 0.00900 3.07224 D19 0.93537 0.00021 0.00060 0.01362 0.01408 0.94945 D20 -1.08262 -0.00030 0.01172 -0.00412 0.00766 -1.07496 D21 0.07135 -0.00013 -0.01115 -0.00446 -0.01444 0.05690 D22 -1.55852 0.00008 0.05388 0.00735 0.06151 -1.49701 D23 1.61373 -0.00026 -0.04307 -0.01560 -0.05785 1.55588 D24 1.64244 -0.00040 -0.07316 -0.02144 -0.09384 1.54861 D25 0.01258 -0.00020 -0.00813 -0.00964 -0.01789 -0.00531 D26 -3.09836 -0.00054 -0.10508 -0.03258 -0.13724 3.04758 D27 -1.52711 0.00004 0.02880 0.00746 0.03670 -1.49041 D28 3.12621 0.00025 0.09383 0.01926 0.11265 -3.04432 D29 0.01527 -0.00009 -0.00312 -0.00368 -0.00670 0.00857 D30 -2.78292 -0.00006 -0.00194 -0.01019 -0.01231 -2.79523 D31 -0.63969 -0.00037 -0.00401 -0.01731 -0.02195 -0.66163 D32 1.37170 0.00024 -0.00916 -0.00134 -0.00874 1.36296 Item Value Threshold Converged? Maximum Force 0.013373 0.000450 NO RMS Force 0.003057 0.000300 NO Maximum Displacement 0.336276 0.001800 NO RMS Displacement 0.107006 0.001200 NO Predicted change in Energy=-3.152949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887744 0.768771 -0.977170 2 6 0 -2.161940 0.404025 -0.853020 3 6 0 -2.703584 -0.451130 0.168665 4 6 0 -2.000245 -1.000427 1.158337 5 6 0 1.347002 -0.852473 1.933648 6 6 0 1.861324 -0.140290 0.945655 7 1 0 -0.921459 -0.845983 1.285548 8 1 0 -2.481934 -1.644270 1.907217 9 1 0 -3.786337 -0.635689 0.085122 10 1 0 -2.906847 0.767285 -1.580818 11 1 0 -0.064675 0.469445 -0.314518 12 1 0 -0.582117 1.430257 -1.803305 13 1 0 2.168751 -0.580643 -0.013704 14 1 0 1.182976 -1.938085 1.869783 15 1 0 0.956858 -0.405253 2.859239 16 1 0 1.945062 0.955172 0.978439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331175 0.000000 3 C 2.469488 1.438231 0.000000 4 C 2.987994 2.458493 1.332615 0.000000 5 C 4.011906 4.653707 4.436608 3.439049 0.000000 6 C 3.475777 4.440514 4.640982 3.961917 1.322068 7 H 2.780011 2.770341 2.139931 1.097185 2.359235 8 H 4.084593 3.452074 2.120206 1.098808 3.910037 9 H 3.391580 2.144710 1.101542 2.115407 5.460331 10 H 2.107408 1.102966 2.141621 3.383741 5.750680 11 H 1.098247 2.166284 2.836330 2.841876 2.965561 12 H 1.101576 2.109984 3.453825 4.085417 4.785099 13 H 3.477262 4.519836 4.877467 4.350911 2.131043 14 H 4.440731 4.907912 4.495574 3.393856 1.099789 15 H 4.415759 4.915557 4.543141 3.462912 1.099516 16 H 3.447310 4.530505 4.923752 4.407060 2.130184 6 7 8 9 10 6 C 0.000000 7 H 2.890918 0.000000 8 H 4.695790 1.859790 0.000000 9 H 5.734284 3.113322 2.457383 0.000000 10 H 5.471947 3.841933 4.261753 2.348871 0.000000 11 H 2.381025 2.241571 3.904746 3.902795 3.125727 12 H 3.999224 3.851938 5.179767 4.254564 2.427633 13 H 1.099450 3.362716 5.142968 5.956163 5.480370 14 H 2.132190 2.441856 3.676860 5.438319 5.996026 15 H 2.133089 2.489743 3.777141 5.499702 6.001430 16 H 1.099147 3.399326 5.217089 6.014798 5.488726 11 12 13 14 15 11 H 0.000000 12 H 1.845912 0.000000 13 H 2.486235 3.848852 0.000000 14 H 3.481954 5.287045 2.522285 0.000000 15 H 3.446935 5.241837 3.123019 1.838403 0.000000 16 H 2.438588 3.788197 1.842041 3.121891 2.522838 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 0.857851 1.497433 -0.022645 2 6 0 1.922697 0.698865 -0.002128 3 6 0 1.904121 -0.739147 0.014802 4 6 0 0.803237 -1.489968 0.001186 5 6 0 -2.531333 -0.649364 -0.031844 6 6 0 -2.517502 0.670534 0.042600 7 1 0 -0.209799 -1.069390 -0.025077 8 1 0 0.864532 -2.586991 0.013883 9 1 0 2.899675 -1.209944 0.039651 10 1 0 2.934273 1.138411 0.004562 11 1 0 -0.191069 1.172095 -0.031073 12 1 0 0.989586 2.591052 -0.033166 13 1 0 -2.455309 1.216478 0.994896 14 1 0 -2.476856 -1.301660 0.851942 15 1 0 -2.504021 -1.199538 -0.983421 16 1 0 -2.485438 1.319377 -0.844022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8075425 1.6594294 1.2548702 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 130.2368569705 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000323 -0.000142 0.002738 Ang= 0.32 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) = 0.754902966936E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0036 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 0.005380739 0.006091614 -0.006668140 2 6 -0.000232804 0.002888498 -0.004331908 3 6 -0.002277818 -0.003175261 0.003882801 4 6 -0.002682045 -0.003427313 0.004248635 5 6 -0.007714636 -0.003530601 0.003288237 6 6 -0.001542916 0.004001279 -0.006614399 7 1 0.000471236 -0.000226764 0.000409017 8 1 0.001471581 -0.000050441 0.000412193 9 1 -0.002625961 -0.001009277 0.000510912 10 1 -0.001150329 0.001209919 -0.001992459 11 1 -0.002815631 -0.001458534 0.001111990 12 1 0.001100809 -0.000456621 0.000981580 13 1 0.002685521 -0.001043917 0.001623598 14 1 0.003702002 -0.000278801 0.000323689 15 1 0.003586347 0.000694204 0.000902133 16 1 0.002643906 -0.000227985 0.001912119 ------------------------------------------------------------------- Cartesian Forces: Max 0.007714636 RMS 0.002996620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013052620 RMS 0.002308269 Search for a local minimum. Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.27D-03 DEPred=-3.15D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-01 DXNew= 4.0249D+00 2.2605D+00 Trust test= 1.35D+00 RLast= 7.54D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00670 0.00838 0.01379 0.01389 Eigenvalues --- 0.01550 0.01661 0.01907 0.02233 0.02552 Eigenvalues --- 0.04735 0.05445 0.06109 0.07084 0.07691 Eigenvalues --- 0.09239 0.09918 0.11285 0.12359 0.15993 Eigenvalues --- 0.16000 0.16002 0.16114 0.16391 0.18246 Eigenvalues --- 0.20173 0.21978 0.33325 0.35276 0.36760 Eigenvalues --- 0.36773 0.36773 0.36921 0.37230 0.37232 Eigenvalues --- 0.37288 0.39220 0.40501 0.40991 0.52711 Eigenvalues --- 0.64190 0.80617 RFO step: Lambda=-1.33897453D-03 EMin= 4.34149152D-03 Quartic linear search produced a step of -0.09014. Iteration 1 RMS(Cart)= 0.02027559 RMS(Int)= 0.00013835 Iteration 2 RMS(Cart)= 0.00014004 RMS(Int)= 0.00006624 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51556 0.00673 0.00107 0.00680 0.00788 2.52343 R2 2.07539 0.00137 -0.00114 0.00445 0.00328 2.07867 R3 2.08168 -0.00070 -0.00014 -0.00232 -0.00246 2.07922 R4 2.71786 0.01305 0.00429 0.02208 0.02642 2.74428 R5 2.08430 0.00249 0.00098 0.00282 0.00380 2.08810 R6 2.51828 0.00568 0.00090 0.00475 0.00569 2.52397 R7 2.08161 0.00271 0.00120 0.00285 0.00405 2.08566 R8 2.07338 0.00186 -0.00153 0.00789 0.00637 2.07974 R9 2.07645 -0.00033 0.00023 -0.00227 -0.00204 2.07441 R10 2.49835 0.00570 0.00114 0.00753 0.00863 2.50697 R11 4.45831 0.00135 -0.04480 0.08703 0.04224 4.50055 R12 2.07830 -0.00030 -0.00073 0.00067 -0.00007 2.07823 R13 2.07778 -0.00023 -0.00069 0.00076 0.00007 2.07785 R14 4.49949 0.00243 -0.04519 0.08856 0.04334 4.54283 R15 2.07766 -0.00025 -0.00057 0.00044 -0.00013 2.07753 R16 2.07709 0.00003 -0.00067 0.00136 0.00069 2.07777 A1 2.19741 -0.00366 -0.00223 -0.01474 -0.01697 2.18044 A2 2.09445 0.00326 0.00315 0.01107 0.01422 2.10867 A3 1.99132 0.00040 -0.00092 0.00368 0.00275 1.99407 A4 2.20143 0.00043 -0.00020 0.00711 0.00700 2.20842 A5 2.08826 -0.00099 0.00022 -0.00690 -0.00672 2.08153 A6 1.99350 0.00056 -0.00002 -0.00020 -0.00027 1.99323 A7 2.18204 0.00185 0.00034 0.01417 0.01464 2.19667 A8 1.99976 0.00002 -0.00010 -0.00280 -0.00297 1.99678 A9 2.10139 -0.00187 -0.00023 -0.01137 -0.01166 2.08973 A10 2.14960 -0.00129 -0.00103 0.00335 0.00241 2.15201 A11 2.11332 0.00219 0.00303 0.00155 0.00453 2.11785 A12 2.02026 -0.00090 -0.00200 -0.00489 -0.00693 2.01333 A13 1.73887 0.00077 0.00385 0.00066 0.00435 1.74323 A14 2.14882 -0.00029 -0.00014 -0.00179 -0.00189 2.14693 A15 2.15080 -0.00064 -0.00038 -0.00231 -0.00265 2.14815 A16 1.41351 0.00096 0.00390 0.01157 0.01562 1.42913 A17 1.45952 0.00124 0.00180 0.01479 0.01663 1.47615 A18 1.97955 0.00120 0.00086 0.00658 0.00723 1.98678 A19 1.79136 0.00197 0.00042 0.00975 0.01001 1.80138 A20 2.14732 -0.00030 -0.00024 -0.00037 -0.00067 2.14665 A21 2.14627 -0.00024 -0.00016 -0.00058 -0.00084 2.14543 A22 1.43733 0.00057 0.00545 0.00653 0.01200 1.44933 A23 1.39204 0.00031 0.00304 0.00952 0.01268 1.40471 A24 1.98658 0.00078 0.00063 0.00310 0.00371 1.99029 A25 3.04512 -0.00150 -0.00153 -0.00243 -0.00393 3.04119 A26 3.35610 -0.00145 -0.00255 -0.02248 -0.02502 3.33107 A27 3.16279 0.00018 0.00000 0.00033 0.00030 3.16309 D1 -0.00164 -0.00014 0.00018 0.00144 0.00162 -0.00002 D2 3.14148 -0.00017 -0.00002 -0.00041 -0.00042 3.14106 D3 3.14040 0.00000 0.00031 0.00123 0.00152 -3.14127 D4 0.00034 -0.00003 0.00011 -0.00062 -0.00052 -0.00019 D5 2.71600 0.00009 -0.00198 0.00580 0.00378 2.71978 D6 -0.42601 -0.00005 -0.00210 0.00601 0.00388 -0.42213 D7 0.01024 -0.00019 -0.00036 -0.00174 -0.00211 0.00813 D8 -3.13266 -0.00004 -0.00002 0.00013 0.00010 -3.13256 D9 -3.13281 -0.00016 -0.00018 0.00002 -0.00016 -3.13298 D10 0.00748 -0.00001 0.00017 0.00189 0.00204 0.00952 D11 0.00039 0.00005 0.00027 -0.00078 -0.00056 -0.00018 D12 3.13971 0.00014 0.00041 0.00280 0.00318 -3.14029 D13 -3.13983 -0.00010 -0.00010 -0.00276 -0.00289 3.14047 D14 -0.00051 -0.00002 0.00004 0.00082 0.00086 0.00035 D15 -0.05511 0.00026 -0.00080 0.00536 0.00448 -0.05063 D16 -2.17790 0.00040 -0.00126 0.00402 0.00286 -2.17504 D17 2.08088 -0.00011 -0.00068 0.00668 0.00586 2.08674 D18 3.07224 0.00007 -0.00081 0.00158 0.00072 3.07295 D19 0.94945 0.00022 -0.00127 0.00024 -0.00090 0.94854 D20 -1.07496 -0.00030 -0.00069 0.00289 0.00209 -1.07287 D21 0.05690 0.00029 0.00130 -0.00230 -0.00110 0.05580 D22 -1.49701 -0.00162 -0.00554 -0.01643 -0.02201 -1.51902 D23 1.55588 0.00186 0.00521 0.01525 0.02040 1.57628 D24 1.54861 0.00190 0.00846 0.01180 0.02019 1.56880 D25 -0.00531 0.00000 0.00161 -0.00234 -0.00071 -0.00602 D26 3.04758 0.00348 0.01237 0.02935 0.04169 3.08928 D27 -1.49041 -0.00161 -0.00331 -0.02020 -0.02355 -1.51396 D28 -3.04432 -0.00351 -0.01015 -0.03434 -0.04446 -3.08878 D29 0.00857 -0.00003 0.00060 -0.00265 -0.00205 0.00652 D30 -2.79523 -0.00007 0.00111 -0.00350 -0.00238 -2.79761 D31 -0.66163 -0.00031 0.00198 -0.00287 -0.00085 -0.66249 D32 1.36296 0.00028 0.00079 -0.00363 -0.00294 1.36002 Item Value Threshold Converged? Maximum Force 0.013053 0.000450 NO RMS Force 0.002308 0.000300 NO Maximum Displacement 0.063066 0.001800 NO RMS Displacement 0.020234 0.001200 NO Predicted change in Energy=-7.322306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893255 0.783630 -1.000148 2 6 0 -2.168207 0.410047 -0.865697 3 6 0 -2.712043 -0.451612 0.169051 4 6 0 -2.020699 -1.007763 1.167368 5 6 0 1.357208 -0.856624 1.940160 6 6 0 1.865276 -0.139220 0.946603 7 1 0 -0.938713 -0.862923 1.307174 8 1 0 -2.508889 -1.650706 1.911211 9 1 0 -3.796627 -0.637607 0.084198 10 1 0 -2.916598 0.771362 -1.593940 11 1 0 -0.074313 0.480826 -0.331113 12 1 0 -0.583119 1.443488 -1.824168 13 1 0 2.187229 -0.581107 -0.007188 14 1 0 1.215351 -1.945600 1.881297 15 1 0 0.990231 -0.410682 2.875830 16 1 0 1.962258 0.955204 0.988480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335344 0.000000 3 C 2.490148 1.452211 0.000000 4 C 3.029578 2.483002 1.335626 0.000000 5 C 4.049744 4.680367 4.456418 3.468474 0.000000 6 C 3.500141 4.455907 4.653388 3.987970 1.326633 7 H 2.834949 2.802405 2.146905 1.100554 2.381589 8 H 4.124594 3.474764 2.124669 1.097728 3.946912 9 H 3.409587 2.156764 1.103683 2.112863 5.482206 10 H 2.108709 1.104978 2.155376 3.404812 5.779759 11 H 1.099984 2.162216 2.842045 2.872239 2.999451 12 H 1.100276 2.121125 3.478023 4.126083 4.819289 13 H 3.512529 4.548543 4.904150 4.389565 2.134715 14 H 4.494179 4.954141 4.537423 3.444017 1.099754 15 H 4.471812 4.964710 4.586410 3.512982 1.099552 16 H 3.483969 4.560254 4.949716 4.444006 2.134127 6 7 8 9 10 6 C 0.000000 7 H 2.918238 0.000000 8 H 4.727407 1.857664 0.000000 9 H 5.748850 3.116746 2.454102 0.000000 10 H 5.490887 3.872903 4.280038 2.361311 0.000000 11 H 2.403960 2.288413 3.936827 3.908835 3.123736 12 H 4.022037 3.905289 5.218782 4.277785 2.439238 13 H 1.099380 3.402717 5.184383 5.984820 5.513257 14 H 2.135197 2.478266 3.736017 5.482731 6.044184 15 H 2.135722 2.527059 3.835621 5.546053 6.053047 16 H 1.099510 3.438428 5.256744 6.043139 5.523217 11 12 13 14 15 11 H 0.000000 12 H 1.847922 0.000000 13 H 2.519366 3.882684 0.000000 14 H 3.527823 5.333938 2.524434 0.000000 15 H 3.494642 5.291820 3.126282 1.842755 0.000000 16 H 2.472647 3.824704 1.844511 3.125645 2.524395 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 0.873644 1.517404 -0.022849 2 6 0 1.932203 0.703702 -0.000835 3 6 0 1.906358 -0.748201 0.014186 4 6 0 0.810381 -1.511430 -0.000430 5 6 0 -2.548707 -0.647747 -0.030207 6 6 0 -2.523420 0.676699 0.041606 7 1 0 -0.210829 -1.101918 -0.025892 8 1 0 0.877282 -2.607024 0.013920 9 1 0 2.902894 -1.221823 0.040895 10 1 0 2.947876 1.138815 0.006939 11 1 0 -0.175249 1.186208 -0.032654 12 1 0 1.002682 2.610039 -0.033073 13 1 0 -2.475638 1.223800 0.993990 14 1 0 -2.518206 -1.296568 0.857239 15 1 0 -2.547845 -1.197258 -0.982600 16 1 0 -2.505720 1.323173 -0.847596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7102589 1.6421315 1.2383887 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 129.7723365182 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000042 -0.000022 0.001009 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746151857639E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562812 0.001204239 -0.001736922 2 6 0.000403955 -0.001795676 0.002801773 3 6 0.003554870 0.001659143 -0.001392899 4 6 -0.000923417 0.000760645 -0.001485433 5 6 -0.002836787 -0.000131008 -0.000731793 6 6 -0.001823538 0.000453255 -0.000820767 7 1 -0.001454900 -0.000026277 -0.000317918 8 1 0.000603595 -0.000124131 0.000457266 9 1 -0.001017312 -0.000034515 -0.000198265 10 1 -0.000574461 0.000026673 -0.000266851 11 1 -0.002735782 -0.000915729 0.000382119 12 1 0.000172664 -0.000475750 0.000685819 13 1 0.001243109 -0.000713110 0.001354867 14 1 0.002349784 0.000355876 -0.000039442 15 1 0.002299644 0.000454171 -0.000022306 16 1 0.001301388 -0.000697808 0.001330753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554870 RMS 0.001309100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399905 RMS 0.000810074 Search for a local minimum. Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -8.75D-04 DEPred=-7.32D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 4.0249D+00 3.4259D-01 Trust test= 1.20D+00 RLast= 1.14D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00670 0.00853 0.01340 0.01384 Eigenvalues --- 0.01547 0.01661 0.01907 0.02235 0.02559 Eigenvalues --- 0.04252 0.04800 0.05477 0.06924 0.07609 Eigenvalues --- 0.09267 0.09636 0.11346 0.12062 0.15715 Eigenvalues --- 0.16001 0.16005 0.16117 0.16155 0.17890 Eigenvalues --- 0.20250 0.21840 0.33328 0.35332 0.36772 Eigenvalues --- 0.36773 0.36776 0.37048 0.37217 0.37230 Eigenvalues --- 0.37367 0.39361 0.41021 0.43204 0.52923 Eigenvalues --- 0.69927 0.92398 RFO step: Lambda=-4.07623132D-04 EMin= 4.33512170D-03 Quartic linear search produced a step of 0.29648. Iteration 1 RMS(Cart)= 0.02058037 RMS(Int)= 0.00019729 Iteration 2 RMS(Cart)= 0.00007673 RMS(Int)= 0.00008061 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52343 -0.00144 0.00234 -0.00211 0.00022 2.52365 R2 2.07867 -0.00008 0.00097 -0.00016 0.00080 2.07947 R3 2.07922 -0.00075 -0.00073 -0.00210 -0.00283 2.07639 R4 2.74428 -0.00340 0.00783 -0.00993 -0.00209 2.74219 R5 2.08810 0.00057 0.00113 0.00115 0.00228 2.09038 R6 2.52397 -0.00111 0.00169 -0.00054 0.00116 2.52512 R7 2.08566 0.00102 0.00120 0.00256 0.00376 2.08942 R8 2.07974 -0.00055 0.00189 -0.00188 0.00001 2.07976 R9 2.07441 0.00011 -0.00061 0.00065 0.00004 2.07445 R10 2.50697 -0.00196 0.00256 -0.00155 0.00101 2.50798 R11 4.50055 0.00104 0.01252 0.05377 0.06631 4.56686 R12 2.07823 -0.00065 -0.00002 -0.00090 -0.00092 2.07731 R13 2.07785 -0.00060 0.00002 -0.00078 -0.00076 2.07709 R14 4.54283 0.00154 0.01285 0.05573 0.06857 4.61139 R15 2.07753 -0.00052 -0.00004 -0.00065 -0.00069 2.07683 R16 2.07777 -0.00053 0.00020 -0.00068 -0.00047 2.07730 A1 2.18044 -0.00106 -0.00503 -0.00554 -0.01060 2.16984 A2 2.10867 0.00095 0.00422 0.00369 0.00792 2.11659 A3 1.99407 0.00011 0.00082 0.00185 0.00268 1.99675 A4 2.20842 -0.00036 0.00207 -0.00057 0.00148 2.20991 A5 2.08153 0.00046 -0.00199 0.00134 -0.00064 2.08089 A6 1.99323 -0.00010 -0.00008 -0.00077 -0.00084 1.99238 A7 2.19667 0.00046 0.00434 0.00345 0.00780 2.20447 A8 1.99678 -0.00041 -0.00088 -0.00231 -0.00320 1.99358 A9 2.08973 -0.00004 -0.00346 -0.00114 -0.00460 2.08513 A10 2.15201 0.00024 0.00071 0.00259 0.00332 2.15533 A11 2.11785 0.00067 0.00134 0.00222 0.00355 2.12141 A12 2.01333 -0.00090 -0.00206 -0.00481 -0.00687 2.00645 A13 1.74323 -0.00085 0.00129 -0.00691 -0.00563 1.73760 A14 2.14693 -0.00035 -0.00056 -0.00234 -0.00303 2.14390 A15 2.14815 -0.00054 -0.00079 -0.00298 -0.00388 2.14427 A16 1.42913 0.00118 0.00463 0.01298 0.01767 1.44680 A17 1.47615 0.00129 0.00493 0.01389 0.01886 1.49501 A18 1.98678 0.00096 0.00214 0.00633 0.00803 1.99480 A19 1.80138 -0.00017 0.00297 0.00120 0.00418 1.80555 A20 2.14665 -0.00035 -0.00020 -0.00183 -0.00223 2.14442 A21 2.14543 -0.00038 -0.00025 -0.00164 -0.00209 2.14334 A22 1.44933 0.00087 0.00356 0.00736 0.01093 1.46027 A23 1.40471 0.00077 0.00376 0.00930 0.01310 1.41781 A24 1.99029 0.00079 0.00110 0.00421 0.00508 1.99537 A25 3.04119 -0.00175 -0.00116 -0.00709 -0.00825 3.03295 A26 3.33107 0.00013 -0.00742 -0.00080 -0.00822 3.32285 A27 3.16309 0.00022 0.00009 0.00203 0.00211 3.16520 D1 -0.00002 -0.00021 0.00048 -0.00070 -0.00021 -0.00022 D2 3.14106 -0.00019 -0.00013 0.00120 0.00109 -3.14104 D3 -3.14127 -0.00007 0.00045 -0.00119 -0.00073 3.14118 D4 -0.00019 -0.00005 -0.00015 0.00071 0.00056 0.00037 D5 2.71978 0.00004 0.00112 0.00646 0.00758 2.72736 D6 -0.42213 -0.00009 0.00115 0.00692 0.00807 -0.41406 D7 0.00813 -0.00016 -0.00063 -0.00022 -0.00084 0.00729 D8 -3.13256 -0.00011 0.00003 -0.00344 -0.00340 -3.13597 D9 -3.13298 -0.00018 -0.00005 -0.00204 -0.00207 -3.13505 D10 0.00952 -0.00013 0.00061 -0.00525 -0.00464 0.00488 D11 -0.00018 0.00000 -0.00017 -0.00047 -0.00065 -0.00083 D12 -3.14029 -0.00004 0.00094 -0.00354 -0.00260 3.14029 D13 3.14047 -0.00005 -0.00086 0.00289 0.00204 -3.14068 D14 0.00035 -0.00009 0.00025 -0.00017 0.00009 0.00044 D15 -0.05063 0.00018 0.00133 0.00416 0.00546 -0.04517 D16 -2.17504 0.00030 0.00085 0.00389 0.00489 -2.17015 D17 2.08674 -0.00010 0.00174 0.00402 0.00558 2.09232 D18 3.07295 0.00004 0.00021 0.00518 0.00538 3.07833 D19 0.94854 0.00016 -0.00027 0.00491 0.00480 0.95335 D20 -1.07287 -0.00024 0.00062 0.00504 0.00550 -1.06737 D21 0.05580 0.00011 -0.00033 -0.00203 -0.00239 0.05341 D22 -1.51902 -0.00075 -0.00652 -0.01133 -0.01786 -1.53688 D23 1.57628 0.00085 0.00605 0.00964 0.01566 1.59194 D24 1.56880 0.00094 0.00599 0.00881 0.01478 1.58359 D25 -0.00602 0.00007 -0.00021 -0.00049 -0.00069 -0.00670 D26 3.08928 0.00168 0.01236 0.02047 0.03284 3.12211 D27 -1.51396 -0.00079 -0.00698 -0.01377 -0.02077 -1.53473 D28 -3.08878 -0.00166 -0.01318 -0.02306 -0.03624 -3.12502 D29 0.00652 -0.00006 -0.00061 -0.00210 -0.00272 0.00380 D30 -2.79761 -0.00009 -0.00071 -0.00467 -0.00537 -2.80298 D31 -0.66249 -0.00028 -0.00025 -0.00507 -0.00535 -0.66783 D32 1.36002 0.00016 -0.00087 -0.00453 -0.00538 1.35464 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.074976 0.001800 NO RMS Displacement 0.020574 0.001200 NO Predicted change in Energy=-2.437919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909023 0.790632 -1.013931 2 6 0 -2.182323 0.412439 -0.875624 3 6 0 -2.721957 -0.448182 0.160633 4 6 0 -2.036018 -1.005822 1.162661 5 6 0 1.375999 -0.862316 1.950007 6 6 0 1.876774 -0.141236 0.954700 7 1 0 -0.954388 -0.865814 1.309998 8 1 0 -2.525970 -1.646178 1.907609 9 1 0 -3.808787 -0.633124 0.076340 10 1 0 -2.933909 0.769044 -1.604727 11 1 0 -0.094587 0.486240 -0.339440 12 1 0 -0.595457 1.448156 -1.836520 13 1 0 2.208823 -0.584435 0.005412 14 1 0 1.252463 -1.953101 1.892414 15 1 0 1.029906 -0.417211 2.893528 16 1 0 1.983545 0.951620 1.006059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335459 0.000000 3 C 2.490179 1.451104 0.000000 4 C 3.038900 2.487463 1.336238 0.000000 5 C 4.091270 4.719200 4.490726 3.504622 0.000000 6 C 3.536177 4.486971 4.676867 4.012568 1.327166 7 H 2.854210 2.814018 2.149362 1.100561 2.416678 8 H 4.133758 3.478847 2.127329 1.097751 3.980151 9 H 3.409458 2.155185 1.105671 2.112275 5.517715 10 H 2.109424 1.106183 2.154776 3.408048 5.820033 11 H 1.100408 2.156752 2.833071 2.872579 3.036906 12 H 1.098779 2.124659 3.479472 4.134285 4.854144 13 H 3.556801 4.588262 4.935104 4.419895 2.133604 14 H 4.543889 5.005553 4.589103 3.499141 1.099268 15 H 4.526209 5.021279 4.641783 3.569630 1.099150 16 H 3.531745 4.602814 4.981560 4.473588 2.133193 6 7 8 9 10 6 C 0.000000 7 H 2.943931 0.000000 8 H 4.749425 1.853639 0.000000 9 H 5.774000 3.118277 2.454678 0.000000 10 H 5.524667 3.884184 4.282080 2.357428 0.000000 11 H 2.440244 2.299555 3.938027 3.901427 3.121327 12 H 4.053271 3.922227 5.226882 4.279749 2.446075 13 H 1.099014 3.433224 5.211902 6.018225 5.556271 14 H 2.133524 2.528160 3.790909 5.536851 6.096374 15 H 2.133636 2.578030 3.889300 5.603224 6.111737 16 H 1.099260 3.467982 5.281768 6.076751 5.570538 11 12 13 14 15 11 H 0.000000 12 H 1.848622 0.000000 13 H 2.563390 3.922771 0.000000 14 H 3.570168 5.374785 2.519652 0.000000 15 H 3.540168 5.338048 3.123944 1.846813 0.000000 16 H 2.519043 3.870150 1.847028 3.123701 2.519060 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 0.895964 1.521320 -0.023594 2 6 0 1.948248 0.699383 0.000248 3 6 0 1.913337 -0.751231 0.014517 4 6 0 0.818060 -1.516502 -0.001631 5 6 0 -2.575885 -0.643106 -0.028066 6 6 0 -2.538509 0.681766 0.040378 7 1 0 -0.205121 -1.111949 -0.027558 8 1 0 0.882802 -2.612280 0.009933 9 1 0 2.910240 -1.228786 0.039708 10 1 0 2.968051 1.127766 0.011624 11 1 0 -0.152353 1.186985 -0.035797 12 1 0 1.024629 2.612505 -0.032440 13 1 0 -2.499979 1.228921 0.992727 14 1 0 -2.564736 -1.286563 0.863129 15 1 0 -2.599124 -1.190607 -0.980869 16 1 0 -2.531694 1.324228 -0.851568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6945577 1.6145885 1.2216525 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 129.4701424853 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000083 -0.000031 0.001450 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.742629306883E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522029 -0.000132240 0.000089002 2 6 0.000375982 -0.001035569 0.001413454 3 6 0.002074869 0.000555493 0.000099389 4 6 -0.000473918 0.001467572 -0.002149647 5 6 -0.000627338 0.000390440 -0.000871671 6 6 -0.000524513 -0.000205880 0.000528166 7 1 -0.001038353 0.000222880 -0.000664523 8 1 0.000124301 -0.000098174 0.000136230 9 1 0.000018329 0.000057027 -0.000150916 10 1 -0.000108583 -0.000166905 0.000230383 11 1 -0.002027879 -0.000639227 0.000223216 12 1 0.000021279 -0.000078506 0.000127456 13 1 0.000275702 -0.000299682 0.000670604 14 1 0.001051331 0.000371181 -0.000028787 15 1 0.000974340 0.000130810 -0.000230835 16 1 0.000406481 -0.000539221 0.000578478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149647 RMS 0.000750420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003083374 RMS 0.000689297 Search for a local minimum. Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.52D-04 DEPred=-2.44D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 4.0249D+00 3.6501D-01 Trust test= 1.44D+00 RLast= 1.22D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00433 0.00662 0.00842 0.01000 0.01385 Eigenvalues --- 0.01541 0.01664 0.01909 0.02237 0.02559 Eigenvalues --- 0.03614 0.04771 0.05467 0.06993 0.07584 Eigenvalues --- 0.09276 0.09591 0.11396 0.11962 0.15558 Eigenvalues --- 0.16001 0.16011 0.16138 0.16148 0.18098 Eigenvalues --- 0.20622 0.21728 0.33369 0.35377 0.36772 Eigenvalues --- 0.36773 0.36777 0.37134 0.37226 0.37230 Eigenvalues --- 0.37371 0.39216 0.41029 0.43278 0.53042 Eigenvalues --- 0.71197 0.98699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.63423038D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75820 -0.75820 Iteration 1 RMS(Cart)= 0.02317082 RMS(Int)= 0.00036275 Iteration 2 RMS(Cart)= 0.00008958 RMS(Int)= 0.00008334 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52365 -0.00168 0.00017 -0.00055 -0.00041 2.52324 R2 2.07947 -0.00047 0.00061 -0.00112 -0.00051 2.07896 R3 2.07639 -0.00014 -0.00214 0.00079 -0.00136 2.07503 R4 2.74219 -0.00308 -0.00159 -0.00097 -0.00258 2.73961 R5 2.09038 -0.00013 0.00173 -0.00069 0.00104 2.09142 R6 2.52512 -0.00251 0.00088 -0.00416 -0.00328 2.52184 R7 2.08942 -0.00002 0.00285 -0.00094 0.00191 2.09133 R8 2.07976 -0.00051 0.00001 -0.00158 -0.00155 2.07821 R9 2.07445 0.00009 0.00003 0.00033 0.00036 2.07481 R10 2.50798 -0.00230 0.00076 -0.00162 -0.00083 2.50715 R11 4.56686 0.00068 0.05028 0.03429 0.08458 4.65144 R12 2.07731 -0.00048 -0.00070 -0.00048 -0.00118 2.07614 R13 2.07709 -0.00045 -0.00058 -0.00042 -0.00100 2.07609 R14 4.61139 0.00079 0.05199 0.03580 0.08778 4.69917 R15 2.07683 -0.00038 -0.00053 -0.00028 -0.00081 2.07603 R16 2.07730 -0.00047 -0.00036 -0.00057 -0.00093 2.07637 A1 2.16984 -0.00021 -0.00804 0.00078 -0.00731 2.16253 A2 2.11659 0.00017 0.00600 -0.00095 0.00508 2.12167 A3 1.99675 0.00004 0.00203 0.00017 0.00224 1.99899 A4 2.20991 -0.00068 0.00113 -0.00386 -0.00281 2.20710 A5 2.08089 0.00063 -0.00049 0.00255 0.00210 2.08299 A6 1.99238 0.00005 -0.00064 0.00131 0.00071 1.99310 A7 2.20447 -0.00037 0.00591 -0.00528 0.00058 2.20505 A8 1.99358 0.00002 -0.00243 0.00294 0.00053 1.99411 A9 2.08513 0.00035 -0.00349 0.00235 -0.00111 2.08402 A10 2.15533 0.00052 0.00252 -0.00130 0.00120 2.15653 A11 2.12141 -0.00007 0.00269 -0.00019 0.00251 2.12391 A12 2.00645 -0.00045 -0.00521 0.00149 -0.00372 2.00274 A13 1.73760 -0.00091 -0.00427 -0.00881 -0.01303 1.72457 A14 2.14390 -0.00016 -0.00230 -0.00025 -0.00262 2.14128 A15 2.14427 -0.00025 -0.00294 -0.00012 -0.00313 2.14114 A16 1.44680 0.00074 0.01340 0.00372 0.01713 1.46393 A17 1.49501 0.00078 0.01430 0.00392 0.01823 1.51325 A18 1.99480 0.00042 0.00609 0.00033 0.00595 2.00076 A19 1.80555 -0.00062 0.00317 -0.00289 0.00035 1.80591 A20 2.14442 -0.00019 -0.00169 -0.00065 -0.00250 2.14191 A21 2.14334 -0.00022 -0.00158 -0.00022 -0.00196 2.14138 A22 1.46027 0.00056 0.00829 -0.00130 0.00700 1.46726 A23 1.41781 0.00051 0.00993 0.00146 0.01139 1.42920 A24 1.99537 0.00042 0.00385 0.00084 0.00449 1.99986 A25 3.03295 -0.00153 -0.00625 -0.00609 -0.01235 3.02060 A26 3.32285 0.00087 -0.00624 0.01570 0.00946 3.33231 A27 3.16520 0.00014 0.00160 -0.00237 -0.00080 3.16440 D1 -0.00022 -0.00016 -0.00016 0.00142 0.00131 0.00109 D2 -3.14104 -0.00019 0.00083 -0.00247 -0.00159 3.14056 D3 3.14118 -0.00002 -0.00056 0.00297 0.00243 -3.13957 D4 0.00037 -0.00005 0.00042 -0.00092 -0.00048 -0.00011 D5 2.72736 0.00005 0.00574 0.00590 0.01165 2.73901 D6 -0.41406 -0.00008 0.00612 0.00445 0.01060 -0.40346 D7 0.00729 -0.00019 -0.00063 -0.00524 -0.00583 0.00146 D8 -3.13597 -0.00007 -0.00258 0.00156 -0.00099 -3.13696 D9 -3.13505 -0.00016 -0.00157 -0.00152 -0.00305 -3.13810 D10 0.00488 -0.00005 -0.00352 0.00528 0.00178 0.00666 D11 -0.00083 0.00001 -0.00049 0.00128 0.00079 -0.00004 D12 3.14029 0.00003 -0.00197 0.00612 0.00416 -3.13873 D13 -3.14068 -0.00011 0.00155 -0.00584 -0.00427 3.13823 D14 0.00044 -0.00009 0.00007 -0.00100 -0.00090 -0.00046 D15 -0.04517 0.00014 0.00414 0.00190 0.00602 -0.03914 D16 -2.17015 0.00018 0.00371 0.00165 0.00553 -2.16462 D17 2.09232 0.00001 0.00423 0.00185 0.00586 2.09818 D18 3.07833 0.00000 0.00408 -0.00077 0.00333 3.08166 D19 0.95335 0.00003 0.00364 -0.00102 0.00283 0.95618 D20 -1.06737 -0.00014 0.00417 -0.00082 0.00316 -1.06421 D21 0.05341 0.00007 -0.00181 -0.00147 -0.00328 0.05013 D22 -1.53688 -0.00016 -0.01354 0.00215 -0.01139 -1.54827 D23 1.59194 0.00025 0.01188 -0.00159 0.01029 1.60223 D24 1.58359 0.00035 0.01121 -0.00268 0.00854 1.59213 D25 -0.00670 0.00012 -0.00052 0.00094 0.00044 -0.00627 D26 3.12211 0.00053 0.02490 -0.00280 0.02212 -3.13896 D27 -1.53473 -0.00023 -0.01575 -0.00044 -0.01621 -1.55094 D28 -3.12502 -0.00046 -0.02748 0.00318 -0.02432 3.13384 D29 0.00380 -0.00005 -0.00206 -0.00056 -0.00264 0.00116 D30 -2.80298 -0.00006 -0.00407 -0.00321 -0.00724 -2.81022 D31 -0.66783 -0.00016 -0.00405 -0.00421 -0.00830 -0.67614 D32 1.35464 0.00005 -0.00408 -0.00335 -0.00738 1.34725 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.076829 0.001800 NO RMS Displacement 0.023161 0.001200 NO Predicted change in Energy=-1.383633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928773 0.793328 -1.024977 2 6 0 -2.201531 0.413804 -0.887423 3 6 0 -2.737600 -0.442393 0.152433 4 6 0 -2.049986 -0.997317 1.152503 5 6 0 1.400952 -0.869556 1.963148 6 6 0 1.895065 -0.144634 0.967889 7 1 0 -0.968678 -0.858583 1.297266 8 1 0 -2.535279 -1.638481 1.900080 9 1 0 -3.825010 -0.630953 0.070399 10 1 0 -2.954777 0.767064 -1.617275 11 1 0 -0.120413 0.488233 -0.343969 12 1 0 -0.610003 1.448749 -1.846286 13 1 0 2.232244 -0.587764 0.020875 14 1 0 1.290711 -1.961069 1.904300 15 1 0 1.070562 -0.426442 2.912600 16 1 0 2.007604 0.946724 1.027557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335242 0.000000 3 C 2.486997 1.449739 0.000000 4 C 3.033966 2.485061 1.334501 0.000000 5 C 4.137837 4.769764 4.537485 3.547174 0.000000 6 C 3.581250 4.531682 4.713302 4.040369 1.326725 7 H 2.850126 2.812786 2.147776 1.099742 2.461435 8 H 4.129227 3.477562 2.127400 1.097940 4.011127 9 H 3.408315 2.155139 1.106682 2.110895 5.563282 10 H 2.110971 1.106732 2.154488 3.406370 5.871144 11 H 1.100136 2.152193 2.821727 2.858241 3.079113 12 H 1.098061 2.126849 3.478212 4.129107 4.891857 13 H 3.604615 4.635353 4.973709 4.448124 2.131403 14 H 4.592763 5.062558 4.647871 3.557285 1.098643 15 H 4.581451 5.084563 4.703284 3.627901 1.098620 16 H 3.585907 4.654886 5.021199 4.500994 2.131251 6 7 8 9 10 6 C 0.000000 7 H 2.969720 0.000000 8 H 4.767443 1.850909 0.000000 9 H 5.810444 3.116994 2.454842 0.000000 10 H 5.570928 3.883539 4.281870 2.357965 0.000000 11 H 2.486694 2.286290 3.923041 3.892084 3.119723 12 H 4.090699 3.915910 5.222349 4.281951 2.452571 13 H 1.098586 3.456648 5.231127 6.057610 5.605736 14 H 2.131090 2.586272 3.839568 5.594908 6.153728 15 H 2.130991 2.637148 3.936538 5.664500 6.176373 16 H 1.098767 3.491437 5.299280 6.117564 5.626068 11 12 13 14 15 11 H 0.000000 12 H 1.849120 0.000000 13 H 2.612638 3.963842 0.000000 14 H 3.611796 5.413544 2.513909 0.000000 15 H 3.586126 5.384017 3.120514 1.849383 0.000000 16 H 2.572888 3.919549 1.848926 3.120557 2.513368 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 0.920474 1.519311 -0.023702 2 6 0 1.969690 0.693880 0.002431 3 6 0 1.925768 -0.755156 0.012898 4 6 0 0.827564 -1.513164 -0.003385 5 6 0 -2.610063 -0.638697 -0.025053 6 6 0 -2.561845 0.685648 0.038074 7 1 0 -0.193063 -1.104282 -0.027210 8 1 0 0.883280 -2.609619 0.009007 9 1 0 2.920252 -1.239936 0.040026 10 1 0 2.992331 1.116808 0.016289 11 1 0 -0.126229 1.180996 -0.039729 12 1 0 1.047288 2.609995 -0.031709 13 1 0 -2.527053 1.233966 0.989403 14 1 0 -2.612623 -1.275652 0.870100 15 1 0 -2.651996 -1.186048 -0.976691 16 1 0 -2.561716 1.322847 -0.857060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7078119 1.5796742 1.2024405 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 129.1830005987 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000158 -0.000029 0.001427 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740874141596E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217254 -0.000380101 0.000606251 2 6 0.000006126 0.000160201 0.000252070 3 6 -0.000389467 0.000193169 -0.000964715 4 6 0.000650851 0.000065484 -0.000145121 5 6 0.000442341 0.000250196 -0.000260931 6 6 0.000538659 -0.000184092 0.000597542 7 1 -0.000085168 0.000428984 -0.000480313 8 1 -0.000101872 0.000042895 0.000076996 9 1 0.000478263 0.000332466 -0.000095745 10 1 0.000248763 -0.000302386 0.000390455 11 1 -0.001153004 -0.000537358 0.000275518 12 1 -0.000058220 0.000029653 -0.000157827 13 1 -0.000275997 0.000033341 0.000007704 14 1 0.000080232 0.000118907 0.000054977 15 1 -0.000041601 -0.000077723 -0.000130935 16 1 -0.000122652 -0.000173636 -0.000025925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153004 RMS 0.000359799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001627343 RMS 0.000383984 Search for a local minimum. Step number 12 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.76D-04 DEPred=-1.38D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.0249D+00 4.0947D-01 Trust test= 1.27D+00 RLast= 1.36D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00428 0.00620 0.00733 0.00886 0.01390 Eigenvalues --- 0.01534 0.01676 0.01913 0.02245 0.02553 Eigenvalues --- 0.03920 0.04779 0.05453 0.07006 0.07603 Eigenvalues --- 0.09292 0.09716 0.11430 0.11984 0.15417 Eigenvalues --- 0.16009 0.16014 0.16140 0.16180 0.18088 Eigenvalues --- 0.20621 0.21557 0.33360 0.35488 0.36772 Eigenvalues --- 0.36773 0.36775 0.37219 0.37230 0.37313 Eigenvalues --- 0.37736 0.39174 0.41024 0.43373 0.53899 Eigenvalues --- 0.69697 0.88538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.22729267D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49934 -0.59672 0.09738 Iteration 1 RMS(Cart)= 0.01530786 RMS(Int)= 0.00022387 Iteration 2 RMS(Cart)= 0.00008000 RMS(Int)= 0.00002584 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52324 -0.00113 -0.00023 -0.00074 -0.00098 2.52226 R2 2.07896 -0.00029 -0.00033 -0.00027 -0.00061 2.07834 R3 2.07503 0.00012 -0.00040 0.00031 -0.00009 2.07495 R4 2.73961 -0.00163 -0.00108 -0.00124 -0.00234 2.73727 R5 2.09142 -0.00052 0.00030 -0.00111 -0.00081 2.09061 R6 2.52184 0.00003 -0.00175 0.00272 0.00097 2.52281 R7 2.09133 -0.00052 0.00059 -0.00105 -0.00046 2.09087 R8 2.07821 0.00004 -0.00077 0.00032 -0.00043 2.07778 R9 2.07481 0.00007 0.00017 0.00022 0.00039 2.07520 R10 2.50715 -0.00095 -0.00051 -0.00011 -0.00060 2.50654 R11 4.65144 0.00021 0.03578 0.02084 0.05663 4.70807 R12 2.07614 -0.00013 -0.00050 -0.00004 -0.00054 2.07559 R13 2.07609 -0.00013 -0.00043 -0.00007 -0.00050 2.07559 R14 4.69917 0.00030 0.03715 0.02212 0.05927 4.75844 R15 2.07603 -0.00010 -0.00034 -0.00005 -0.00039 2.07564 R16 2.07637 -0.00019 -0.00042 -0.00018 -0.00060 2.07577 A1 2.16253 0.00021 -0.00262 0.00034 -0.00233 2.16020 A2 2.12167 -0.00022 0.00177 -0.00063 0.00116 2.12282 A3 1.99899 0.00001 0.00085 0.00029 0.00117 2.00016 A4 2.20710 -0.00065 -0.00155 -0.00313 -0.00475 2.20234 A5 2.08299 0.00050 0.00111 0.00204 0.00319 2.08618 A6 1.99310 0.00015 0.00044 0.00109 0.00156 1.99466 A7 2.20505 -0.00064 -0.00047 -0.00368 -0.00421 2.20084 A8 1.99411 0.00006 0.00058 0.00037 0.00096 1.99508 A9 2.08402 0.00058 -0.00011 0.00334 0.00324 2.08726 A10 2.15653 0.00028 0.00028 -0.00177 -0.00151 2.15502 A11 2.12391 -0.00020 0.00091 0.00082 0.00172 2.12564 A12 2.00274 -0.00008 -0.00119 0.00097 -0.00021 2.00252 A13 1.72457 -0.00072 -0.00596 -0.00669 -0.01258 1.71199 A14 2.14128 0.00004 -0.00101 0.00046 -0.00053 2.14075 A15 2.14114 -0.00003 -0.00118 0.00043 -0.00073 2.14041 A16 1.46393 0.00029 0.00683 0.00180 0.00860 1.47253 A17 1.51325 0.00033 0.00727 0.00192 0.00916 1.52241 A18 2.00076 -0.00001 0.00219 -0.00089 0.00125 2.00201 A19 1.80591 -0.00048 -0.00023 -0.00165 -0.00182 1.80409 A20 2.14191 0.00002 -0.00103 0.00017 -0.00087 2.14104 A21 2.14138 -0.00005 -0.00077 0.00022 -0.00054 2.14084 A22 1.46726 0.00016 0.00243 -0.00203 0.00038 1.46764 A23 1.42920 0.00012 0.00441 -0.00018 0.00420 1.43340 A24 1.99986 0.00003 0.00175 -0.00035 0.00140 2.00126 A25 3.02060 -0.00130 -0.00536 -0.00579 -0.01115 3.00945 A26 3.33231 0.00079 0.00553 0.01110 0.01665 3.34896 A27 3.16440 0.00018 -0.00060 0.00133 0.00070 3.16509 D1 0.00109 -0.00018 0.00067 -0.00282 -0.00212 -0.00103 D2 3.14056 -0.00011 -0.00090 0.00405 0.00318 -3.13945 D3 -3.13957 -0.00011 0.00128 -0.00571 -0.00442 3.13919 D4 -0.00011 -0.00004 -0.00029 0.00116 0.00088 0.00077 D5 2.73901 0.00002 0.00508 0.00357 0.00866 2.74767 D6 -0.40346 -0.00005 0.00451 0.00628 0.01081 -0.39265 D7 0.00146 -0.00006 -0.00283 0.00284 0.00003 0.00149 D8 -3.13696 -0.00010 -0.00016 -0.00832 -0.00846 3.13777 D9 -3.13810 -0.00012 -0.00132 -0.00373 -0.00502 3.14006 D10 0.00666 -0.00016 0.00134 -0.01488 -0.01352 -0.00685 D11 -0.00004 -0.00001 0.00046 -0.00190 -0.00142 -0.00146 D12 -3.13873 -0.00010 0.00233 -0.00996 -0.00763 3.13682 D13 3.13823 0.00004 -0.00233 0.00977 0.00747 -3.13748 D14 -0.00046 -0.00006 -0.00046 0.00171 0.00126 0.00080 D15 -0.03914 0.00010 0.00248 0.00167 0.00415 -0.03500 D16 -2.16462 0.00003 0.00229 0.00112 0.00344 -2.16118 D17 2.09818 0.00011 0.00238 0.00210 0.00444 2.10262 D18 3.08166 0.00003 0.00114 0.00765 0.00879 3.09045 D19 0.95618 -0.00005 0.00095 0.00710 0.00808 0.96426 D20 -1.06421 0.00003 0.00104 0.00807 0.00908 -1.05512 D21 0.05013 0.00009 -0.00141 -0.00026 -0.00166 0.04847 D22 -1.54827 0.00020 -0.00395 0.00323 -0.00072 -1.54898 D23 1.60223 -0.00009 0.00361 -0.00148 0.00214 1.60437 D24 1.59213 -0.00001 0.00283 -0.00231 0.00054 1.59267 D25 -0.00627 0.00010 0.00029 0.00119 0.00148 -0.00479 D26 -3.13896 -0.00019 0.00785 -0.00353 0.00433 -3.13462 D27 -1.55094 0.00017 -0.00607 0.00168 -0.00440 -1.55535 D28 3.13384 0.00028 -0.00862 0.00517 -0.00346 3.13038 D29 0.00116 -0.00001 -0.00105 0.00046 -0.00060 0.00055 D30 -2.81022 -0.00007 -0.00309 -0.00294 -0.00601 -2.81623 D31 -0.67614 -0.00003 -0.00363 -0.00325 -0.00688 -0.68301 D32 1.34725 -0.00006 -0.00316 -0.00316 -0.00630 1.34096 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.043666 0.001800 NO RMS Displacement 0.015294 0.001200 NO Predicted change in Energy=-4.291592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942771 0.793767 -1.027806 2 6 0 -2.215774 0.415192 -0.895049 3 6 0 -2.749351 -0.441240 0.144166 4 6 0 -2.055355 -0.992462 1.142557 5 6 0 1.419253 -0.875080 1.972714 6 6 0 1.908974 -0.147110 0.977936 7 1 0 -0.974090 -0.848941 1.281104 8 1 0 -2.534765 -1.629746 1.897518 9 1 0 -3.837659 -0.625701 0.068236 10 1 0 -2.967513 0.763524 -1.628164 11 1 0 -0.139288 0.487873 -0.341926 12 1 0 -0.618740 1.446193 -1.849377 13 1 0 2.244286 -0.588250 0.029569 14 1 0 1.312765 -1.966564 1.911791 15 1 0 1.093669 -0.434478 2.924687 16 1 0 2.021449 0.943735 1.041164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334721 0.000000 3 C 2.482436 1.448498 0.000000 4 C 3.023067 2.481746 1.335013 0.000000 5 C 4.167412 4.806484 4.572642 3.574331 0.000000 6 C 3.611190 4.564844 4.741484 4.056800 1.326405 7 H 2.833819 2.806324 2.147184 1.099513 2.491405 8 H 4.118905 3.475911 2.129046 1.098149 4.026094 9 H 3.405374 2.154504 1.106439 2.113122 5.596816 10 H 2.112091 1.106302 2.154114 3.404764 5.907204 11 H 1.099812 2.150122 2.812822 2.840141 3.105519 12 H 1.098014 2.127022 3.475071 4.118564 4.914276 13 H 3.631163 4.664113 4.997114 4.459713 2.130437 14 H 4.620400 5.099187 4.685285 3.589544 1.098357 15 H 4.612795 5.124914 4.743432 3.661105 1.098357 16 H 3.617973 4.688533 5.048098 4.514364 2.130379 6 7 8 9 10 6 C 0.000000 7 H 2.982706 0.000000 8 H 4.773957 1.850765 0.000000 9 H 5.837842 3.117838 2.460064 0.000000 10 H 5.603672 3.877837 4.283159 2.358998 0.000000 11 H 2.518058 2.262342 3.903554 3.884100 3.119175 12 H 4.113593 3.897925 5.212656 4.281521 2.455953 13 H 1.098380 3.462982 5.235769 6.082183 5.633669 14 H 2.130250 2.622319 3.862271 5.632360 6.189140 15 H 2.130057 2.673719 3.955917 5.702094 6.217465 16 H 1.098450 3.499216 5.302381 6.143197 5.661055 11 12 13 14 15 11 H 0.000000 12 H 1.849503 0.000000 13 H 2.641491 3.983255 0.000000 14 H 3.634826 5.433600 2.512019 0.000000 15 H 3.611326 5.409340 3.119178 1.849662 0.000000 16 H 2.605673 3.946935 1.849313 3.119306 2.511555 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 0.936034 1.513788 -0.024837 2 6 0 1.985722 0.689853 0.002846 3 6 0 1.936544 -0.757768 0.013944 4 6 0 0.832009 -1.507412 -0.003312 5 6 0 -2.634316 -0.635613 -0.023171 6 6 0 -2.578996 0.688280 0.036823 7 1 0 -0.184529 -1.089069 -0.027153 8 1 0 0.877354 -2.604609 0.002407 9 1 0 2.928705 -1.247080 0.033836 10 1 0 3.008727 1.110534 0.022673 11 1 0 -0.109138 1.171956 -0.043649 12 1 0 1.060300 2.604739 -0.029228 13 1 0 -2.540314 1.237670 0.987145 14 1 0 -2.640655 -1.269775 0.873593 15 1 0 -2.683336 -1.183973 -0.973585 16 1 0 -2.579091 1.322836 -0.859799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7320501 1.5557960 1.1900881 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 129.0200554045 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 -0.000030 0.000981 Ang= 0.11 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) = 0.740294448553E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581258 0.000067780 0.000037086 2 6 -0.000099748 -0.000043361 -0.000703130 3 6 -0.000685347 -0.000089086 0.000812855 4 6 -0.000054331 0.000248303 -0.000020418 5 6 0.000459910 0.000110498 0.000006221 6 6 0.000617615 -0.000097162 0.000340260 7 1 0.000236609 0.000190781 -0.000418618 8 1 -0.000072591 -0.000002645 -0.000251158 9 1 0.000503544 -0.000056736 -0.000084169 10 1 0.000179869 -0.000036631 0.000291258 11 1 -0.000688374 -0.000434331 0.000374535 12 1 -0.000050770 0.000127667 -0.000078547 13 1 -0.000305339 0.000107419 -0.000204978 14 1 -0.000156266 -0.000044156 0.000071299 15 1 -0.000274486 -0.000093257 0.000004901 16 1 -0.000191552 0.000044918 -0.000177399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812855 RMS 0.000311667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846065 RMS 0.000200650 Search for a local minimum. Step number 13 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -5.80D-05 DEPred=-4.29D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 4.0249D+00 2.7877D-01 Trust test= 1.35D+00 RLast= 9.29D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00414 0.00476 0.00702 0.00857 0.01426 Eigenvalues --- 0.01529 0.01786 0.01991 0.02324 0.02549 Eigenvalues --- 0.04021 0.04778 0.05435 0.06225 0.07647 Eigenvalues --- 0.09277 0.09763 0.11435 0.11997 0.15078 Eigenvalues --- 0.16006 0.16037 0.16120 0.16251 0.18075 Eigenvalues --- 0.18343 0.21229 0.33359 0.35321 0.36773 Eigenvalues --- 0.36773 0.36776 0.37218 0.37231 0.37252 Eigenvalues --- 0.37664 0.39405 0.41013 0.43846 0.54647 Eigenvalues --- 0.69771 0.88804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-9.01002030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21976 0.33514 -0.99080 0.43591 Iteration 1 RMS(Cart)= 0.01071678 RMS(Int)= 0.00018518 Iteration 2 RMS(Cart)= 0.00006875 RMS(Int)= 0.00005589 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52226 -0.00004 -0.00054 0.00040 -0.00017 2.52209 R2 2.07834 -0.00016 -0.00077 0.00033 -0.00045 2.07789 R3 2.07495 0.00012 0.00046 -0.00018 0.00028 2.07523 R4 2.73727 0.00009 -0.00103 0.00090 -0.00017 2.73710 R5 2.09061 -0.00033 -0.00060 -0.00059 -0.00119 2.08942 R6 2.52281 -0.00046 -0.00211 0.00200 -0.00012 2.52269 R7 2.09087 -0.00048 -0.00068 -0.00076 -0.00144 2.08943 R8 2.07778 0.00020 -0.00096 0.00109 0.00016 2.07794 R9 2.07520 -0.00014 0.00027 -0.00047 -0.00020 2.07500 R10 2.50654 -0.00014 -0.00103 0.00075 -0.00026 2.50628 R11 4.70807 0.00004 0.03047 0.00845 0.03895 4.74702 R12 2.07559 0.00006 -0.00037 0.00032 -0.00005 2.07554 R13 2.07559 0.00005 -0.00033 0.00028 -0.00005 2.07554 R14 4.75844 0.00002 0.03184 0.00923 0.04106 4.79950 R15 2.07564 0.00004 -0.00023 0.00020 -0.00004 2.07560 R16 2.07577 0.00001 -0.00044 0.00026 -0.00018 2.07559 A1 2.16020 -0.00011 0.00005 -0.00203 -0.00207 2.15813 A2 2.12282 -0.00003 -0.00038 0.00101 0.00067 2.12350 A3 2.00016 0.00014 0.00033 0.00103 0.00140 2.00156 A4 2.20234 -0.00037 -0.00325 -0.00126 -0.00461 2.19773 A5 2.08618 0.00022 0.00215 0.00067 0.00286 2.08904 A6 1.99466 0.00015 0.00111 0.00060 0.00175 1.99641 A7 2.20084 -0.00036 -0.00401 -0.00103 -0.00510 2.19573 A8 1.99508 0.00016 0.00190 -0.00004 0.00189 1.99696 A9 2.08726 0.00020 0.00210 0.00110 0.00322 2.09049 A10 2.15502 0.00015 -0.00111 -0.00125 -0.00236 2.15266 A11 2.12564 -0.00026 0.00022 0.00041 0.00063 2.12627 A12 2.00252 0.00011 0.00089 0.00085 0.00173 2.00426 A13 1.71199 -0.00038 -0.00754 -0.00360 -0.01104 1.70095 A14 2.14075 0.00006 -0.00025 0.00032 0.00014 2.14089 A15 2.14041 0.00006 -0.00020 0.00058 0.00043 2.14085 A16 1.47253 0.00009 0.00369 0.00143 0.00505 1.47758 A17 1.52241 0.00009 0.00391 0.00094 0.00479 1.52720 A18 2.00201 -0.00012 0.00008 -0.00089 -0.00056 2.00145 A19 1.80409 -0.00025 -0.00202 -0.00021 -0.00218 1.80191 A20 2.14104 0.00007 -0.00061 0.00040 -0.00013 2.14091 A21 2.14084 0.00003 -0.00029 0.00033 0.00016 2.14100 A22 1.46764 -0.00002 -0.00080 -0.00159 -0.00243 1.46522 A23 1.43340 -0.00003 0.00154 -0.00026 0.00122 1.43462 A24 2.00126 -0.00010 0.00058 -0.00071 0.00000 2.00126 A25 3.00945 -0.00085 -0.00571 -0.00469 -0.01038 2.99907 A26 3.34896 0.00054 0.01249 0.00494 0.01748 3.36644 A27 3.16509 -0.00002 -0.00121 -0.00316 -0.00440 3.16069 D1 -0.00103 -0.00004 0.00035 0.00133 0.00174 0.00071 D2 -3.13945 -0.00015 -0.00066 -0.00289 -0.00350 3.14024 D3 3.13919 0.00009 0.00070 0.00351 0.00423 -3.13976 D4 0.00077 -0.00002 -0.00032 -0.00071 -0.00100 -0.00023 D5 2.74767 0.00007 0.00506 0.00443 0.00951 2.75717 D6 -0.39265 -0.00005 0.00474 0.00239 0.00717 -0.38547 D7 0.00149 -0.00020 -0.00286 -0.00500 -0.00781 -0.00632 D8 3.13777 0.00000 -0.00092 0.00063 -0.00026 3.13751 D9 3.14006 -0.00010 -0.00189 -0.00097 -0.00281 3.13724 D10 -0.00685 0.00011 0.00004 0.00466 0.00474 -0.00212 D11 -0.00146 0.00003 0.00041 0.00132 0.00176 0.00030 D12 3.13682 0.00017 0.00177 0.00484 0.00662 -3.13974 D13 -3.13748 -0.00018 -0.00162 -0.00458 -0.00616 3.13955 D14 0.00080 -0.00005 -0.00026 -0.00106 -0.00129 -0.00049 D15 -0.03500 0.00008 0.00187 0.00056 0.00242 -0.03258 D16 -2.16118 0.00002 0.00169 -0.00007 0.00152 -2.15966 D17 2.10262 0.00014 0.00180 0.00091 0.00279 2.10541 D18 3.09045 -0.00004 0.00143 -0.00017 0.00129 3.09173 D19 0.96426 -0.00010 0.00125 -0.00080 0.00039 0.96465 D20 -1.05512 0.00002 0.00135 0.00019 0.00165 -1.05347 D21 0.04847 0.00004 -0.00115 -0.00041 -0.00153 0.04694 D22 -1.54898 0.00021 0.00131 0.00155 0.00286 -1.54612 D23 1.60437 -0.00014 -0.00065 -0.00078 -0.00141 1.60297 D24 1.59267 -0.00009 -0.00159 -0.00096 -0.00253 1.59014 D25 -0.00479 0.00008 0.00087 0.00100 0.00186 -0.00293 D26 -3.13462 -0.00027 -0.00109 -0.00133 -0.00240 -3.13702 D27 -1.55535 0.00018 -0.00091 0.00069 -0.00022 -1.55556 D28 3.13038 0.00035 0.00154 0.00266 0.00418 3.13456 D29 0.00055 -0.00001 -0.00041 0.00032 -0.00009 0.00046 D30 -2.81623 -0.00003 -0.00300 -0.00213 -0.00511 -2.82134 D31 -0.68301 0.00003 -0.00379 -0.00206 -0.00581 -0.68883 D32 1.34096 -0.00006 -0.00313 -0.00242 -0.00554 1.33542 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.030822 0.001800 NO RMS Displacement 0.010711 0.001200 NO Predicted change in Energy=-2.089800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951725 0.791207 -1.030173 2 6 0 -2.225692 0.414777 -0.901523 3 6 0 -2.758904 -0.436823 0.141721 4 6 0 -2.057822 -0.985592 1.136422 5 6 0 1.432307 -0.879267 1.979882 6 6 0 1.918987 -0.148579 0.985788 7 1 0 -0.975462 -0.840217 1.264793 8 1 0 -2.530366 -1.624718 1.893993 9 1 0 -3.846099 -0.624073 0.067775 10 1 0 -2.976413 0.762976 -1.634799 11 1 0 -0.153134 0.485031 -0.339110 12 1 0 -0.623151 1.442800 -1.850798 13 1 0 2.250914 -0.587115 0.035048 14 1 0 1.326677 -1.970683 1.916800 15 1 0 1.106408 -0.441400 2.932976 16 1 0 2.028562 0.942389 1.050322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334632 0.000000 3 C 2.479372 1.448411 0.000000 4 C 3.012407 2.478393 1.334951 0.000000 5 C 4.187425 4.833012 4.597918 3.592176 0.000000 6 C 3.631568 4.588865 4.762164 4.066730 1.326268 7 H 2.815844 2.798394 2.145853 1.099598 2.512017 8 H 4.108472 3.473798 2.129268 1.098041 4.033095 9 H 3.403807 2.155102 1.105678 2.114388 5.619862 10 H 2.113227 1.105675 2.154727 3.403082 5.932933 11 H 1.099572 2.148661 2.805540 2.822723 3.122925 12 H 1.098162 2.127462 3.473407 4.108388 4.928592 13 H 3.645733 4.681982 5.013208 4.465089 2.130224 14 H 4.637219 5.123738 4.711221 3.610294 1.098328 15 H 4.632686 5.151632 4.767784 3.679144 1.098328 16 H 3.637778 4.710282 5.064348 4.519188 2.130266 6 7 8 9 10 6 C 0.000000 7 H 2.988987 0.000000 8 H 4.774994 1.851773 0.000000 9 H 5.857052 3.117712 2.463233 0.000000 10 H 5.627020 3.870616 4.283972 2.361994 0.000000 11 H 2.539784 2.237189 3.884460 3.877327 3.118809 12 H 4.128096 3.878556 5.202941 4.282555 2.458995 13 H 1.098360 3.462057 5.233826 6.097213 5.651202 14 H 2.130182 2.646301 3.872595 5.655958 6.213157 15 H 2.130158 2.697419 3.963061 5.724515 6.243758 16 H 1.098355 3.499692 5.299589 6.158803 5.682591 11 12 13 14 15 11 H 0.000000 12 H 1.850253 0.000000 13 H 2.658747 3.992145 0.000000 14 H 3.648219 5.445043 2.511865 0.000000 15 H 3.626468 5.424581 3.119153 1.849280 0.000000 16 H 2.626689 3.962132 1.849217 3.119201 2.511897 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 0.946344 1.508817 -0.024126 2 6 0 1.997518 0.686968 0.004870 3 6 0 1.944552 -0.760459 0.011289 4 6 0 0.834230 -1.501436 -0.003983 5 6 0 -2.651502 -0.633616 -0.021020 6 6 0 -2.591250 0.690115 0.034582 7 1 0 -0.178167 -1.072743 -0.023774 8 1 0 0.870296 -2.598856 0.003919 9 1 0 2.933758 -1.253941 0.032982 10 1 0 3.020338 1.106451 0.024651 11 1 0 -0.097157 1.162867 -0.046115 12 1 0 1.067795 2.600232 -0.028767 13 1 0 -2.547343 1.242230 0.983074 14 1 0 -2.658755 -1.264950 0.877696 15 1 0 -2.701902 -1.185362 -0.969366 16 1 0 -2.588211 1.321747 -0.863980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7544747 1.5395034 1.1818899 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 128.9223230362 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 -0.000008 0.000708 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.740063198998E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701679 0.000522912 -0.000367125 2 6 -0.000180152 0.000439403 -0.000325341 3 6 -0.000332872 -0.000636032 0.000413764 4 6 -0.000108735 -0.000192360 0.000133775 5 6 0.000161646 0.000021658 0.000061933 6 6 0.000291326 -0.000012642 0.000074411 7 1 0.000226116 0.000128254 -0.000063494 8 1 -0.000050626 0.000130016 -0.000102666 9 1 0.000133596 0.000047194 0.000106417 10 1 0.000080651 -0.000044900 -0.000011751 11 1 -0.000325461 -0.000402239 0.000310889 12 1 -0.000032802 -0.000053289 -0.000021613 13 1 -0.000169717 0.000096506 -0.000172177 14 1 -0.000108334 -0.000074571 0.000062654 15 1 -0.000182330 -0.000059197 0.000041186 16 1 -0.000103987 0.000089288 -0.000140865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701679 RMS 0.000240776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760760 RMS 0.000138197 Search for a local minimum. Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -2.31D-05 DEPred=-2.09D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 4.0249D+00 1.9947D-01 Trust test= 1.11D+00 RLast= 6.65D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00354 0.00515 0.00700 0.00860 0.01448 Eigenvalues --- 0.01525 0.01823 0.02069 0.02495 0.02614 Eigenvalues --- 0.03540 0.04774 0.04986 0.05634 0.07692 Eigenvalues --- 0.09262 0.09627 0.11430 0.11960 0.14117 Eigenvalues --- 0.15924 0.16025 0.16064 0.16213 0.17196 Eigenvalues --- 0.18653 0.21184 0.33359 0.35144 0.36769 Eigenvalues --- 0.36773 0.36778 0.36895 0.37230 0.37231 Eigenvalues --- 0.37487 0.39270 0.41003 0.44832 0.55155 Eigenvalues --- 0.71313 0.97170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.76956815D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02088 0.15432 -0.21845 -0.01731 0.06057 Iteration 1 RMS(Cart)= 0.00235903 RMS(Int)= 0.00002488 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00001321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52209 0.00036 -0.00017 0.00052 0.00034 2.52243 R2 2.07789 -0.00002 -0.00014 0.00006 -0.00008 2.07781 R3 2.07523 -0.00003 0.00022 -0.00025 -0.00002 2.07520 R4 2.73710 0.00076 -0.00018 0.00133 0.00115 2.73825 R5 2.08942 -0.00006 -0.00035 -0.00008 -0.00043 2.08900 R6 2.52269 -0.00004 0.00024 -0.00074 -0.00050 2.52219 R7 2.08943 -0.00015 -0.00042 -0.00027 -0.00069 2.08873 R8 2.07794 0.00015 -0.00001 0.00025 0.00025 2.07819 R9 2.07500 -0.00012 0.00005 -0.00041 -0.00036 2.07463 R10 2.50628 0.00018 -0.00014 0.00013 -0.00001 2.50628 R11 4.74702 -0.00008 0.00306 0.00092 0.00398 4.75101 R12 2.07554 0.00008 0.00001 0.00015 0.00016 2.07570 R13 2.07554 0.00007 0.00000 0.00012 0.00013 2.07567 R14 4.79950 -0.00008 0.00329 0.00121 0.00449 4.80399 R15 2.07560 0.00006 0.00001 0.00011 0.00011 2.07571 R16 2.07559 0.00007 -0.00004 0.00015 0.00011 2.07570 A1 2.15813 -0.00032 0.00051 -0.00233 -0.00183 2.15630 A2 2.12350 0.00012 -0.00048 0.00112 0.00064 2.12414 A3 2.00156 0.00020 -0.00003 0.00121 0.00119 2.00275 A4 2.19773 -0.00010 -0.00090 -0.00044 -0.00134 2.19639 A5 2.08904 0.00001 0.00057 0.00015 0.00071 2.08976 A6 1.99641 0.00009 0.00033 0.00030 0.00063 1.99704 A7 2.19573 0.00000 -0.00134 -0.00001 -0.00135 2.19439 A8 1.99696 0.00007 0.00038 0.00040 0.00077 1.99774 A9 2.09049 -0.00007 0.00096 -0.00039 0.00058 2.09106 A10 2.15266 -0.00001 -0.00057 -0.00038 -0.00094 2.15172 A11 2.12627 -0.00010 -0.00001 -0.00026 -0.00027 2.12600 A12 2.00426 0.00012 0.00058 0.00064 0.00121 2.00547 A13 1.70095 -0.00011 -0.00153 -0.00156 -0.00308 1.69788 A14 2.14089 0.00006 0.00021 0.00018 0.00039 2.14127 A15 2.14085 0.00003 0.00025 0.00021 0.00046 2.14131 A16 1.47758 -0.00001 -0.00020 0.00099 0.00079 1.47837 A17 1.52720 0.00001 -0.00023 0.00058 0.00035 1.52755 A18 2.00145 -0.00009 -0.00054 -0.00038 -0.00084 2.00060 A19 1.80191 0.00004 -0.00063 0.00018 -0.00046 1.80145 A20 2.14091 0.00007 0.00009 0.00022 0.00032 2.14124 A21 2.14100 0.00003 0.00012 0.00012 0.00026 2.14125 A22 1.46522 -0.00009 -0.00095 -0.00077 -0.00172 1.46350 A23 1.43462 -0.00011 -0.00052 -0.00027 -0.00080 1.43383 A24 2.00126 -0.00010 -0.00026 -0.00034 -0.00057 2.00069 A25 2.99907 -0.00043 -0.00114 -0.00303 -0.00416 2.99492 A26 3.36644 0.00009 0.00337 0.00165 0.00503 3.37147 A27 3.16069 0.00006 -0.00006 -0.00151 -0.00158 3.15911 D1 0.00071 -0.00007 -0.00038 -0.00055 -0.00093 -0.00022 D2 3.14024 -0.00001 0.00049 0.00126 0.00175 -3.14120 D3 -3.13976 -0.00007 -0.00075 -0.00157 -0.00231 3.14112 D4 -0.00023 -0.00001 0.00012 0.00024 0.00037 0.00014 D5 2.75717 0.00001 0.00075 0.00245 0.00321 2.76038 D6 -0.38547 0.00000 0.00110 0.00340 0.00450 -0.38097 D7 -0.00632 0.00001 0.00015 -0.00084 -0.00069 -0.00701 D8 3.13751 -0.00003 -0.00124 -0.00219 -0.00343 3.13408 D9 3.13724 -0.00005 -0.00068 -0.00257 -0.00324 3.13400 D10 -0.00212 -0.00009 -0.00206 -0.00391 -0.00598 -0.00809 D11 0.00030 -0.00001 -0.00021 -0.00053 -0.00074 -0.00043 D12 -3.13974 -0.00006 -0.00122 -0.00114 -0.00236 3.14108 D13 3.13955 0.00003 0.00124 0.00088 0.00213 -3.14150 D14 -0.00049 -0.00001 0.00023 0.00028 0.00051 0.00002 D15 -0.03258 0.00004 0.00019 0.00060 0.00079 -0.03179 D16 -2.15966 -0.00002 0.00010 0.00022 0.00028 -2.15938 D17 2.10541 0.00007 0.00025 0.00075 0.00103 2.10644 D18 3.09173 0.00002 0.00110 0.00221 0.00330 3.09503 D19 0.96465 -0.00004 0.00101 0.00182 0.00280 0.96745 D20 -1.05347 0.00005 0.00116 0.00235 0.00354 -1.04992 D21 0.04694 0.00005 -0.00004 0.00002 -0.00002 0.04693 D22 -1.54612 0.00012 0.00151 0.00078 0.00229 -1.54384 D23 1.60297 -0.00006 -0.00105 -0.00017 -0.00121 1.60175 D24 1.59014 -0.00003 -0.00122 0.00023 -0.00099 1.58914 D25 -0.00293 0.00004 0.00032 0.00099 0.00131 -0.00162 D26 -3.13702 -0.00013 -0.00224 0.00004 -0.00219 -3.13922 D27 -1.55556 0.00011 0.00118 0.00030 0.00148 -1.55408 D28 3.13456 0.00017 0.00273 0.00106 0.00379 3.13835 D29 0.00046 0.00000 0.00017 0.00011 0.00029 0.00075 D30 -2.82134 -0.00003 -0.00052 -0.00115 -0.00167 -2.82301 D31 -0.68883 0.00002 -0.00064 -0.00107 -0.00171 -0.69053 D32 1.33542 -0.00004 -0.00057 -0.00121 -0.00179 1.33363 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.008821 0.001800 NO RMS Displacement 0.002360 0.001200 NO Predicted change in Energy=-3.917994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952596 0.791233 -1.030008 2 6 0 -2.226979 0.415182 -0.902500 3 6 0 -2.759862 -0.436832 0.141419 4 6 0 -2.056871 -0.984881 1.134815 5 6 0 1.434120 -0.880460 1.980830 6 6 0 1.919668 -0.148440 0.987167 7 1 0 -0.974128 -0.838682 1.260125 8 1 0 -2.528269 -1.622303 1.894255 9 1 0 -3.847202 -0.622191 0.070396 10 1 0 -2.976874 0.761169 -1.637325 11 1 0 -0.156246 0.484362 -0.336742 12 1 0 -0.622026 1.441014 -1.851251 13 1 0 2.249733 -0.585292 0.034936 14 1 0 1.328483 -1.971911 1.916883 15 1 0 1.106814 -0.444022 2.934174 16 1 0 2.027325 0.942766 1.051944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334812 0.000000 3 C 2.479233 1.449020 0.000000 4 C 3.010060 2.477855 1.334687 0.000000 5 C 4.190003 4.836934 4.601057 3.593559 0.000000 6 C 3.633439 4.591644 4.764080 4.066239 1.326264 7 H 2.811013 2.796204 2.145188 1.099731 2.514125 8 H 4.105997 3.473320 2.128710 1.097848 4.032165 9 H 3.404027 2.155874 1.105310 2.114194 5.622173 10 H 2.113631 1.105449 2.155512 3.402918 5.936570 11 H 1.099528 2.147744 2.802866 2.817185 3.124603 12 H 1.098149 2.127988 3.473814 4.106134 4.929688 13 H 3.644700 4.681953 5.012926 4.462762 2.130459 14 H 4.639230 5.127226 4.714160 3.611992 1.098414 15 H 4.634842 5.154849 4.769771 3.679555 1.098395 16 H 3.638326 4.711400 5.064534 4.517006 2.130463 6 7 8 9 10 6 C 0.000000 7 H 2.987473 0.000000 8 H 4.772759 1.852440 0.000000 9 H 5.858472 3.117191 2.462979 0.000000 10 H 5.629517 3.868556 4.284184 2.363782 0.000000 11 H 2.542162 2.229207 3.878386 3.874710 3.118346 12 H 4.128340 3.873197 5.200623 4.283842 2.460337 13 H 1.098421 3.458118 5.230847 6.097150 5.650383 14 H 2.130474 2.649068 3.872632 5.658531 6.215965 15 H 2.130477 2.699725 3.960254 5.724967 6.247206 16 H 1.098415 3.496515 5.295517 6.158132 5.683937 11 12 13 14 15 11 H 0.000000 12 H 1.850911 0.000000 13 H 2.659142 3.988811 0.000000 14 H 3.649181 5.445308 2.512597 0.000000 15 H 3.627135 5.426098 3.119583 1.848909 0.000000 16 H 2.628034 3.961799 1.848981 3.119590 2.512630 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 0.947817 1.507852 -0.024353 2 6 0 1.999482 0.686348 0.004870 3 6 0 1.945180 -0.761641 0.011227 4 6 0 0.833402 -1.499962 -0.003590 5 6 0 -2.653970 -0.632998 -0.020318 6 6 0 -2.592068 0.690713 0.033841 7 1 0 -0.177760 -1.067972 -0.022201 8 1 0 0.867321 -2.597272 0.002004 9 1 0 2.933284 -1.256638 0.029667 10 1 0 3.022146 1.105473 0.027447 11 1 0 -0.094832 1.159549 -0.047390 12 1 0 1.068047 2.599397 -0.026822 13 1 0 -2.545375 1.244049 0.981558 14 1 0 -2.661155 -1.263778 0.878892 15 1 0 -2.703661 -1.186251 -0.967901 16 1 0 -2.587078 1.321576 -0.865326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7590169 1.5378382 1.1811749 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 128.9185471645 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000003 0.000217 Ang= 0.03 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) = 0.740013898428E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393145 0.000366063 -0.000364787 2 6 -0.000059122 0.000007626 -0.000194417 3 6 -0.000203135 0.000096603 -0.000044369 4 6 0.000112276 -0.000205063 0.000367020 5 6 -0.000008598 -0.000015757 0.000048586 6 6 0.000073540 0.000038612 -0.000037212 7 1 0.000162237 -0.000009656 0.000018957 8 1 -0.000009251 -0.000005812 -0.000017271 9 1 -0.000035098 -0.000029505 -0.000008312 10 1 0.000001787 0.000037275 -0.000001446 11 1 -0.000177290 -0.000287254 0.000268075 12 1 -0.000052530 -0.000033690 0.000058334 13 1 -0.000075201 0.000056818 -0.000074171 14 1 -0.000022418 -0.000027929 0.000033047 15 1 -0.000057239 -0.000029376 0.000020496 16 1 -0.000043104 0.000041044 -0.000072529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393145 RMS 0.000142146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440771 RMS 0.000092166 Search for a local minimum. Step number 15 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -4.93D-06 DEPred=-3.92D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 4.0249D+00 5.1486D-02 Trust test= 1.26D+00 RLast= 1.72D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00372 0.00530 0.00710 0.00860 0.01467 Eigenvalues --- 0.01525 0.01832 0.02110 0.02506 0.03099 Eigenvalues --- 0.03419 0.04097 0.04791 0.05663 0.07708 Eigenvalues --- 0.09250 0.09435 0.11261 0.11491 0.12017 Eigenvalues --- 0.15909 0.16028 0.16071 0.16192 0.16990 Eigenvalues --- 0.18998 0.21231 0.33381 0.35075 0.36771 Eigenvalues --- 0.36773 0.36776 0.37014 0.37231 0.37349 Eigenvalues --- 0.37463 0.39289 0.41024 0.44966 0.58537 Eigenvalues --- 0.71270 0.94971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.35873851D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26678 -0.14803 -0.18097 0.01116 0.05106 Iteration 1 RMS(Cart)= 0.00233770 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52243 0.00015 0.00015 -0.00001 0.00015 2.52258 R2 2.07781 0.00003 -0.00001 0.00009 0.00007 2.07788 R3 2.07520 -0.00008 0.00010 -0.00036 -0.00026 2.07495 R4 2.73825 0.00032 0.00057 0.00011 0.00068 2.73893 R5 2.08900 0.00001 -0.00026 0.00000 -0.00026 2.08873 R6 2.52219 0.00044 -0.00004 0.00062 0.00058 2.52278 R7 2.08873 0.00004 -0.00043 0.00015 -0.00028 2.08845 R8 2.07819 0.00007 0.00019 0.00020 0.00039 2.07858 R9 2.07463 0.00000 -0.00016 0.00000 -0.00017 2.07447 R10 2.50628 0.00013 0.00005 0.00002 0.00006 2.50633 R11 4.75101 -0.00009 -0.00215 -0.00249 -0.00465 4.74636 R12 2.07570 0.00003 0.00013 -0.00002 0.00011 2.07581 R13 2.07567 0.00002 0.00011 -0.00003 0.00008 2.07575 R14 4.80399 -0.00008 -0.00209 -0.00242 -0.00451 4.79948 R15 2.07571 0.00002 0.00009 -0.00002 0.00007 2.07578 R16 2.07570 0.00003 0.00009 0.00000 0.00010 2.07580 A1 2.15630 -0.00023 -0.00022 -0.00198 -0.00219 2.15411 A2 2.12414 0.00009 -0.00008 0.00085 0.00076 2.12490 A3 2.00275 0.00014 0.00030 0.00113 0.00142 2.00417 A4 2.19639 -0.00005 -0.00047 -0.00050 -0.00095 2.19544 A5 2.08976 0.00000 0.00022 0.00030 0.00052 2.09028 A6 1.99704 0.00004 0.00024 0.00020 0.00043 1.99747 A7 2.19439 0.00008 -0.00073 0.00043 -0.00029 2.19409 A8 1.99774 -0.00003 0.00034 -0.00031 0.00003 1.99776 A9 2.09106 -0.00005 0.00039 -0.00012 0.00027 2.09133 A10 2.15172 -0.00004 -0.00050 0.00009 -0.00040 2.15131 A11 2.12600 0.00001 -0.00023 0.00004 -0.00020 2.12580 A12 2.00547 0.00004 0.00073 -0.00013 0.00060 2.00607 A13 1.69788 -0.00007 -0.00068 -0.00094 -0.00164 1.69623 A14 2.14127 0.00002 0.00029 0.00003 0.00031 2.14158 A15 2.14131 0.00001 0.00038 0.00003 0.00040 2.14171 A16 1.47837 0.00001 -0.00060 0.00118 0.00059 1.47896 A17 1.52755 0.00002 -0.00084 0.00065 -0.00018 1.52737 A18 2.00060 -0.00003 -0.00067 -0.00006 -0.00071 1.99990 A19 1.80145 0.00010 -0.00029 0.00038 0.00007 1.80152 A20 2.14124 0.00004 0.00025 0.00010 0.00036 2.14159 A21 2.14125 0.00002 0.00022 0.00002 0.00024 2.14149 A22 1.46350 -0.00007 -0.00113 -0.00027 -0.00139 1.46211 A23 1.43383 -0.00009 -0.00091 -0.00006 -0.00096 1.43287 A24 2.00069 -0.00006 -0.00047 -0.00012 -0.00059 2.00010 A25 2.99492 -0.00031 -0.00102 -0.00279 -0.00381 2.99111 A26 3.37147 -0.00008 0.00190 -0.00015 0.00175 3.37322 A27 3.15911 0.00001 -0.00095 -0.00230 -0.00324 3.15587 D1 -0.00022 -0.00003 0.00002 0.00018 0.00020 -0.00002 D2 -3.14120 -0.00006 -0.00007 -0.00088 -0.00095 3.14103 D3 3.14112 0.00002 0.00004 0.00080 0.00084 -3.14123 D4 0.00014 -0.00001 -0.00005 -0.00026 -0.00031 -0.00018 D5 2.76038 0.00003 0.00085 0.00278 0.00363 2.76401 D6 -0.38097 -0.00001 0.00084 0.00220 0.00304 -0.37794 D7 -0.00701 -0.00006 -0.00082 -0.00225 -0.00307 -0.01008 D8 3.13408 -0.00002 -0.00037 -0.00228 -0.00265 3.13143 D9 3.13400 -0.00003 -0.00073 -0.00124 -0.00197 3.13203 D10 -0.00809 0.00001 -0.00028 -0.00127 -0.00155 -0.00965 D11 -0.00043 0.00001 0.00006 0.00012 0.00018 -0.00025 D12 3.14108 0.00003 0.00042 -0.00008 0.00034 3.14142 D13 -3.14150 -0.00003 -0.00041 0.00015 -0.00026 3.14142 D14 0.00002 -0.00001 -0.00005 -0.00005 -0.00010 -0.00008 D15 -0.03179 0.00003 -0.00007 0.00037 0.00030 -0.03149 D16 -2.15938 0.00000 -0.00024 0.00005 -0.00021 -2.15959 D17 2.10644 0.00004 0.00003 0.00037 0.00041 2.10685 D18 3.09503 0.00001 0.00032 0.00228 0.00259 3.09763 D19 0.96745 -0.00003 0.00014 0.00195 0.00208 0.96953 D20 -1.04992 0.00002 0.00042 0.00227 0.00270 -1.04722 D21 0.04693 0.00003 0.00008 -0.00006 0.00002 0.04695 D22 -1.54384 0.00004 0.00158 0.00000 0.00158 -1.54226 D23 1.60175 -0.00001 -0.00115 0.00012 -0.00104 1.60072 D24 1.58914 0.00000 -0.00104 0.00075 -0.00029 1.58886 D25 -0.00162 0.00002 0.00046 0.00081 0.00127 -0.00035 D26 -3.13922 -0.00004 -0.00227 0.00093 -0.00135 -3.14056 D27 -1.55408 0.00004 0.00147 -0.00023 0.00125 -1.55283 D28 3.13835 0.00006 0.00296 -0.00017 0.00280 3.14114 D29 0.00075 0.00000 0.00024 -0.00005 0.00019 0.00093 D30 -2.82301 -0.00002 -0.00031 -0.00110 -0.00141 -2.82442 D31 -0.69053 0.00001 -0.00029 -0.00104 -0.00133 -0.69187 D32 1.33363 -0.00002 -0.00037 -0.00110 -0.00147 1.33215 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.008092 0.001800 NO RMS Displacement 0.002340 0.001200 NO Predicted change in Energy=-2.304757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951550 0.790346 -1.030150 2 6 0 -2.226208 0.414731 -0.903281 3 6 0 -2.759147 -0.435887 0.142249 4 6 0 -2.055102 -0.984645 1.134922 5 6 0 1.433448 -0.881061 1.980408 6 6 0 1.917679 -0.147540 0.987168 7 1 0 -0.971700 -0.839811 1.257899 8 1 0 -2.526290 -1.620956 1.895296 9 1 0 -3.846727 -0.619569 0.072878 10 1 0 -2.975841 0.760301 -1.638360 11 1 0 -0.157470 0.482964 -0.334448 12 1 0 -0.619455 1.439318 -1.851236 13 1 0 2.246829 -0.582657 0.033786 14 1 0 1.328927 -1.972640 1.915816 15 1 0 1.104655 -0.446111 2.933970 16 1 0 2.023043 0.943925 1.052201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334892 0.000000 3 C 2.479027 1.449381 0.000000 4 C 3.009312 2.478265 1.334996 0.000000 5 C 4.188708 4.836096 4.599442 3.591039 0.000000 6 C 3.630658 4.589308 4.761275 4.062705 1.326295 7 H 2.809446 2.796133 2.145412 1.099936 2.511665 8 H 4.105170 3.473630 2.128799 1.097761 4.029170 9 H 3.403908 2.156095 1.105162 2.114507 5.620258 10 H 2.113901 1.105310 2.156013 3.403482 5.935603 11 H 1.099567 2.146603 2.800044 2.813171 3.122522 12 H 1.098014 2.128392 3.473998 4.105341 4.927482 13 H 3.639605 4.677706 5.009301 4.458779 2.130721 14 H 4.638252 5.126971 4.713756 3.610759 1.098473 15 H 4.633687 5.153658 4.766841 3.675685 1.098438 16 H 3.634278 4.707450 5.059766 4.511928 2.130672 6 7 8 9 10 6 C 0.000000 7 H 2.983463 0.000000 8 H 4.769121 1.852893 0.000000 9 H 5.855521 3.117461 2.463238 0.000000 10 H 5.627088 3.868495 4.284765 2.364491 0.000000 11 H 2.539774 2.224471 3.874215 3.871965 3.117743 12 H 4.124526 3.871076 5.199789 4.284451 2.461490 13 H 1.098456 3.453044 5.227423 6.093794 5.645874 14 H 2.130729 2.647459 3.871278 5.658146 6.215478 15 H 2.130772 2.697307 3.955106 5.721200 6.245965 16 H 1.098465 3.491778 5.290165 6.152869 5.679937 11 12 13 14 15 11 H 0.000000 12 H 1.851673 0.000000 13 H 2.655522 3.982120 0.000000 14 H 3.647335 5.443192 2.513292 0.000000 15 H 3.624734 5.424537 3.119980 1.848574 0.000000 16 H 2.624865 3.957039 1.848703 3.119933 2.513302 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 0.947602 1.507341 -0.023917 2 6 0 1.999489 0.685996 0.005495 3 6 0 1.944122 -0.762319 0.010238 4 6 0 0.831299 -1.499652 -0.003173 5 6 0 -2.653386 -0.632320 -0.019472 6 6 0 -2.589736 0.691423 0.032626 7 1 0 -0.179466 -1.066117 -0.019350 8 1 0 0.864309 -2.596907 0.001358 9 1 0 2.931746 -1.258020 0.026468 10 1 0 3.022150 1.104741 0.028438 11 1 0 -0.094221 1.156534 -0.048155 12 1 0 1.066757 2.598868 -0.025918 13 1 0 -2.541273 1.246478 0.979289 14 1 0 -2.661563 -1.261992 0.880577 15 1 0 -2.702264 -1.187455 -0.966045 16 1 0 -2.582515 1.321056 -0.867449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7606227 1.5394696 1.1822171 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 128.9374055215 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000007 0.000193 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) = 0.739982787950E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209575 0.000246461 -0.000199448 2 6 -0.000068748 -0.000071356 0.000074260 3 6 0.000168491 0.000073214 0.000002967 4 6 -0.000016565 0.000034686 -0.000024945 5 6 -0.000075262 -0.000025236 0.000014535 6 6 -0.000090273 0.000063283 -0.000077505 7 1 0.000002856 -0.000054465 0.000042406 8 1 0.000001646 -0.000019933 0.000021061 9 1 -0.000094404 -0.000037861 0.000003232 10 1 -0.000034573 0.000011519 -0.000040773 11 1 -0.000040615 -0.000201401 0.000152555 12 1 -0.000025023 -0.000038969 0.000036615 13 1 -0.000002289 0.000009110 -0.000000400 14 1 0.000035224 0.000002210 0.000000658 15 1 0.000033841 0.000003912 0.000005173 16 1 -0.000003881 0.000004827 -0.000010390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246461 RMS 0.000080482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144403 RMS 0.000040465 Search for a local minimum. Step number 16 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -3.11D-06 DEPred=-2.30D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 4.0249D+00 3.9827D-02 Trust test= 1.35D+00 RLast= 1.33D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00363 0.00491 0.00652 0.00840 0.01461 Eigenvalues --- 0.01535 0.01837 0.02113 0.02499 0.03170 Eigenvalues --- 0.03620 0.04376 0.04802 0.05671 0.07716 Eigenvalues --- 0.08705 0.09258 0.10091 0.11439 0.12120 Eigenvalues --- 0.16003 0.16030 0.16083 0.16212 0.17022 Eigenvalues --- 0.18396 0.21132 0.33380 0.35226 0.36773 Eigenvalues --- 0.36773 0.36775 0.37140 0.37230 0.37254 Eigenvalues --- 0.38057 0.39463 0.41124 0.45886 0.59931 Eigenvalues --- 0.70850 0.91217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.54867955D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63881 -0.58863 -0.14437 0.05021 0.04398 Iteration 1 RMS(Cart)= 0.00344515 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52258 0.00009 0.00017 0.00010 0.00028 2.52286 R2 2.07788 0.00001 0.00011 0.00007 0.00018 2.07806 R3 2.07495 -0.00006 -0.00019 -0.00012 -0.00031 2.07463 R4 2.73893 0.00001 0.00061 -0.00031 0.00031 2.73924 R5 2.08873 0.00005 -0.00004 0.00007 0.00003 2.08876 R6 2.52278 0.00002 0.00032 -0.00029 0.00003 2.52280 R7 2.08845 0.00010 -0.00006 0.00019 0.00013 2.08859 R8 2.07858 -0.00002 0.00026 0.00001 0.00027 2.07885 R9 2.07447 0.00003 -0.00012 0.00008 -0.00004 2.07442 R10 2.50633 0.00003 0.00009 0.00002 0.00011 2.50644 R11 4.74636 -0.00003 -0.00893 -0.00287 -0.01180 4.73456 R12 2.07581 -0.00001 0.00011 -0.00005 0.00006 2.07587 R13 2.07575 0.00000 0.00008 -0.00003 0.00005 2.07580 R14 4.79948 -0.00011 -0.00913 -0.00314 -0.01227 4.78721 R15 2.07578 0.00000 0.00007 -0.00003 0.00004 2.07582 R16 2.07580 0.00000 0.00011 -0.00003 0.00008 2.07588 A1 2.15411 -0.00014 -0.00119 -0.00095 -0.00213 2.15198 A2 2.12490 0.00006 0.00041 0.00043 0.00083 2.12574 A3 2.00417 0.00008 0.00079 0.00052 0.00130 2.00547 A4 2.19544 -0.00002 -0.00003 -0.00042 -0.00044 2.19500 A5 2.09028 0.00001 -0.00004 0.00032 0.00027 2.09055 A6 1.99747 0.00001 0.00007 0.00010 0.00017 1.99764 A7 2.19409 0.00008 0.00041 0.00010 0.00051 2.19461 A8 1.99776 -0.00002 -0.00016 0.00006 -0.00011 1.99765 A9 2.09133 -0.00006 -0.00025 -0.00015 -0.00040 2.09092 A10 2.15131 0.00001 -0.00002 0.00035 0.00033 2.15165 A11 2.12580 0.00001 -0.00027 -0.00004 -0.00032 2.12549 A12 2.00607 -0.00002 0.00029 -0.00031 -0.00002 2.00605 A13 1.69623 -0.00004 0.00039 -0.00046 -0.00009 1.69615 A14 2.14158 0.00000 0.00023 -0.00012 0.00011 2.14169 A15 2.14171 -0.00001 0.00027 -0.00012 0.00015 2.14186 A16 1.47896 0.00003 -0.00044 0.00093 0.00049 1.47945 A17 1.52737 0.00004 -0.00095 0.00057 -0.00038 1.52699 A18 1.99990 0.00001 -0.00050 0.00023 -0.00026 1.99964 A19 1.80152 0.00006 0.00031 0.00009 0.00039 1.80192 A20 2.14159 0.00001 0.00029 -0.00008 0.00021 2.14181 A21 2.14149 0.00000 0.00017 -0.00003 0.00014 2.14164 A22 1.46211 -0.00002 -0.00076 0.00021 -0.00055 1.46156 A23 1.43287 -0.00003 -0.00095 0.00017 -0.00078 1.43209 A24 2.00010 -0.00001 -0.00047 0.00011 -0.00036 1.99974 A25 2.99111 -0.00014 -0.00117 -0.00154 -0.00271 2.98840 A26 3.37322 -0.00009 -0.00101 -0.00018 -0.00120 3.37202 A27 3.15587 0.00000 -0.00177 -0.00214 -0.00390 3.15196 D1 -0.00002 -0.00001 0.00001 -0.00006 -0.00006 -0.00008 D2 3.14103 -0.00001 -0.00033 0.00096 0.00062 -3.14153 D3 -3.14123 0.00000 0.00021 -0.00082 -0.00060 3.14135 D4 -0.00018 0.00000 -0.00013 0.00021 0.00008 -0.00010 D5 2.76401 0.00001 0.00121 0.00213 0.00333 2.76734 D6 -0.37794 0.00000 0.00101 0.00284 0.00384 -0.37409 D7 -0.01008 -0.00002 -0.00126 -0.00172 -0.00299 -0.01307 D8 3.13143 0.00000 -0.00147 -0.00084 -0.00232 3.12912 D9 3.13203 -0.00003 -0.00094 -0.00269 -0.00364 3.12839 D10 -0.00965 0.00000 -0.00114 -0.00182 -0.00297 -0.01261 D11 -0.00025 0.00000 -0.00002 0.00006 0.00003 -0.00022 D12 3.14142 0.00001 -0.00019 0.00071 0.00052 -3.14124 D13 3.14142 -0.00002 0.00019 -0.00086 -0.00067 3.14076 D14 -0.00008 -0.00001 0.00003 -0.00021 -0.00018 -0.00027 D15 -0.03149 0.00002 -0.00018 0.00028 0.00010 -0.03139 D16 -2.15959 0.00001 -0.00041 0.00016 -0.00026 -2.15985 D17 2.10685 0.00001 -0.00014 0.00014 0.00000 2.10685 D18 3.09763 0.00000 0.00131 0.00133 0.00265 3.10027 D19 0.96953 0.00000 0.00108 0.00121 0.00229 0.97181 D20 -1.04722 0.00000 0.00135 0.00119 0.00254 -1.04468 D21 0.04695 0.00001 0.00023 -0.00017 0.00007 0.04702 D22 -1.54226 0.00000 0.00088 -0.00046 0.00042 -1.54184 D23 1.60072 0.00001 -0.00068 0.00010 -0.00059 1.60013 D24 1.58886 0.00002 -0.00002 0.00063 0.00061 1.58947 D25 -0.00035 0.00000 0.00063 0.00034 0.00097 0.00062 D26 -3.14056 0.00001 -0.00093 0.00090 -0.00004 -3.14060 D27 -1.55283 0.00000 0.00108 -0.00053 0.00055 -1.55228 D28 3.14114 -0.00002 0.00174 -0.00083 0.00091 -3.14113 D29 0.00093 -0.00001 0.00017 -0.00027 -0.00010 0.00083 D30 -2.82442 -0.00001 -0.00024 -0.00033 -0.00057 -2.82499 D31 -0.69187 0.00000 -0.00009 -0.00037 -0.00046 -0.69233 D32 1.33215 0.00000 -0.00023 -0.00033 -0.00057 1.33159 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011821 0.001800 NO RMS Displacement 0.003447 0.001200 NO Predicted change in Energy=-1.448910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949001 0.789679 -1.029839 2 6 0 -2.223941 0.414540 -0.902847 3 6 0 -2.756921 -0.434647 0.144049 4 6 0 -2.052863 -0.984893 1.135908 5 6 0 1.430365 -0.881269 1.978533 6 6 0 1.913510 -0.145953 0.986014 7 1 0 -0.968810 -0.842871 1.257691 8 1 0 -2.524792 -1.620175 1.896650 9 1 0 -3.844981 -0.616469 0.076199 10 1 0 -2.973352 0.758634 -1.638867 11 1 0 -0.156732 0.481831 -0.332128 12 1 0 -0.615561 1.436855 -1.851577 13 1 0 2.243018 -0.579332 0.031939 14 1 0 1.327911 -1.973026 1.913098 15 1 0 1.100452 -0.447899 2.932457 16 1 0 2.016787 0.945707 1.051839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335039 0.000000 3 C 2.479024 1.449544 0.000000 4 C 3.009664 2.478750 1.335010 0.000000 5 C 4.183748 4.830675 4.593274 3.585197 0.000000 6 C 3.623953 4.582625 4.754490 4.056897 1.326353 7 H 2.810410 2.797206 2.145736 1.100078 2.505420 8 H 4.105466 3.473869 2.128608 1.097738 4.024420 9 H 3.404009 2.156220 1.105233 2.114334 5.614114 10 H 2.114208 1.105325 2.156282 3.403904 5.930227 11 H 1.099664 2.145600 2.797795 2.811000 3.117061 12 H 1.097849 2.128873 3.474258 4.105578 4.922322 13 H 3.631879 4.670688 5.003288 4.453967 2.130914 14 H 4.634409 5.123053 4.709776 3.606947 1.098505 15 H 4.629433 5.148296 4.759698 3.668699 1.098465 16 H 3.626793 4.699650 5.051510 4.505146 2.130844 6 7 8 9 10 6 C 0.000000 7 H 2.977797 0.000000 8 H 4.764569 1.852984 0.000000 9 H 5.848878 3.117618 2.462594 0.000000 10 H 5.620472 3.869503 4.284836 2.364761 0.000000 11 H 2.533281 2.223023 3.872155 3.869906 3.117296 12 H 4.117451 3.871625 5.199981 4.285046 2.462602 13 H 1.098476 3.447863 5.224223 6.088273 5.638463 14 H 2.130871 2.642298 3.868862 5.654490 6.211223 15 H 2.130934 2.691225 3.948357 5.713488 6.240882 16 H 1.098509 3.486428 5.284260 6.144315 5.672423 11 12 13 14 15 11 H 0.000000 12 H 1.852383 0.000000 13 H 2.649040 3.972923 0.000000 14 H 3.643011 5.438488 2.513676 0.000000 15 H 3.619727 5.420700 3.120214 1.848471 0.000000 16 H 2.618154 3.949722 1.848545 3.120149 2.513670 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 0.945607 1.507414 -0.023418 2 6 0 1.997584 0.685940 0.005783 3 6 0 1.941559 -0.762517 0.009005 4 6 0 0.828736 -1.499907 -0.002581 5 6 0 -2.649777 -0.631964 -0.018533 6 6 0 -2.584967 0.691873 0.031155 7 1 0 -0.182363 -1.066694 -0.015881 8 1 0 0.862159 -2.597130 0.001114 9 1 0 2.929100 -1.258607 0.022981 10 1 0 3.020346 1.104381 0.030415 11 1 0 -0.095546 1.154391 -0.048660 12 1 0 1.063830 2.598879 -0.023697 13 1 0 -2.536265 1.248834 0.976709 14 1 0 -2.659659 -1.260048 0.882647 15 1 0 -2.698053 -1.188989 -0.964058 16 1 0 -2.576000 1.319955 -0.870040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7600194 1.5440030 1.1848341 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 128.9784357524 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000013 0.000094 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) = 0.739963605669E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037961 0.000007846 0.000005488 2 6 0.000029966 -0.000105336 0.000081462 3 6 0.000158538 0.000118578 -0.000101073 4 6 0.000049328 0.000066564 -0.000096666 5 6 -0.000005797 -0.000004017 -0.000016532 6 6 -0.000152660 0.000052998 -0.000046364 7 1 -0.000119242 -0.000040091 0.000021695 8 1 0.000005247 -0.000024550 0.000050642 9 1 -0.000064396 -0.000001760 -0.000000818 10 1 -0.000020361 0.000018344 0.000003155 11 1 0.000038157 -0.000083419 0.000049285 12 1 -0.000013212 -0.000002641 0.000020897 13 1 0.000025723 -0.000019514 0.000037909 14 1 0.000041901 0.000023002 -0.000019420 15 1 0.000061597 0.000016911 -0.000012387 16 1 0.000003174 -0.000022916 0.000022728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158538 RMS 0.000057854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177308 RMS 0.000035561 Search for a local minimum. Step number 17 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.92D-06 DEPred=-1.45D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 4.0249D+00 6.0761D-02 Trust test= 1.32D+00 RLast= 2.03D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00309 0.00440 0.00645 0.00829 0.01486 Eigenvalues --- 0.01583 0.01839 0.02116 0.02544 0.03263 Eigenvalues --- 0.03701 0.03917 0.04777 0.05634 0.07712 Eigenvalues --- 0.08315 0.09255 0.09732 0.11440 0.12123 Eigenvalues --- 0.15959 0.16010 0.16054 0.16245 0.17061 Eigenvalues --- 0.18143 0.21052 0.33406 0.35148 0.36767 Eigenvalues --- 0.36773 0.36777 0.36925 0.37171 0.37232 Eigenvalues --- 0.37728 0.39343 0.41280 0.46474 0.62195 Eigenvalues --- 0.71725 1.00640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.75992128D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27169 -0.15110 -0.26232 0.11842 0.02331 Iteration 1 RMS(Cart)= 0.00206163 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52286 -0.00009 0.00005 -0.00007 -0.00002 2.52283 R2 2.07806 -0.00002 0.00008 -0.00006 0.00002 2.07808 R3 2.07463 -0.00002 -0.00012 -0.00003 -0.00015 2.07449 R4 2.73924 -0.00018 0.00001 -0.00010 -0.00010 2.73914 R5 2.08876 0.00002 0.00006 -0.00001 0.00005 2.08881 R6 2.52280 -0.00001 0.00015 -0.00015 0.00000 2.52280 R7 2.08859 0.00006 0.00013 0.00005 0.00019 2.08878 R8 2.07885 -0.00007 0.00008 -0.00009 -0.00001 2.07884 R9 2.07442 0.00005 0.00002 0.00006 0.00009 2.07451 R10 2.50644 -0.00009 0.00004 -0.00005 -0.00001 2.50644 R11 4.73456 0.00005 -0.00524 -0.00085 -0.00609 4.72847 R12 2.07587 -0.00003 0.00001 -0.00003 -0.00002 2.07585 R13 2.07580 -0.00002 0.00001 -0.00003 -0.00002 2.07578 R14 4.78721 -0.00010 -0.00547 -0.00126 -0.00673 4.78047 R15 2.07582 -0.00002 0.00000 -0.00002 -0.00001 2.07581 R16 2.07588 -0.00002 0.00002 -0.00003 -0.00001 2.07587 A1 2.15198 0.00000 -0.00054 -0.00029 -0.00083 2.15115 A2 2.12574 -0.00001 0.00021 0.00011 0.00032 2.12606 A3 2.00547 0.00000 0.00032 0.00018 0.00050 2.00597 A4 2.19500 -0.00002 0.00006 -0.00029 -0.00023 2.19477 A5 2.09055 0.00002 -0.00003 0.00016 0.00013 2.09068 A6 1.99764 0.00000 -0.00003 0.00013 0.00010 1.99774 A7 2.19461 0.00002 0.00041 -0.00007 0.00034 2.19495 A8 1.99765 -0.00001 -0.00018 0.00010 -0.00008 1.99758 A9 2.09092 -0.00001 -0.00023 -0.00003 -0.00027 2.09066 A10 2.15165 0.00002 0.00023 0.00021 0.00044 2.15208 A11 2.12549 0.00002 -0.00009 0.00001 -0.00008 2.12541 A12 2.00605 -0.00004 -0.00014 -0.00021 -0.00036 2.00570 A13 1.69615 -0.00003 0.00047 -0.00028 0.00019 1.69634 A14 2.14169 -0.00001 0.00001 -0.00008 -0.00007 2.14162 A15 2.14186 -0.00002 0.00001 -0.00013 -0.00011 2.14175 A16 1.47945 0.00003 -0.00002 0.00050 0.00048 1.47993 A17 1.52699 0.00003 -0.00029 0.00033 0.00004 1.52703 A18 1.99964 0.00003 -0.00002 0.00020 0.00018 1.99982 A19 1.80192 0.00002 0.00023 0.00002 0.00026 1.80217 A20 2.14181 -0.00001 0.00006 -0.00008 -0.00002 2.14178 A21 2.14164 -0.00001 0.00003 -0.00006 -0.00003 2.14161 A22 1.46156 0.00001 -0.00002 0.00014 0.00012 1.46168 A23 1.43209 0.00000 -0.00024 0.00012 -0.00012 1.43197 A24 1.99974 0.00002 -0.00009 0.00014 0.00006 1.99980 A25 2.98840 -0.00005 -0.00036 -0.00074 -0.00110 2.98730 A26 3.37202 -0.00005 -0.00124 -0.00002 -0.00126 3.37076 A27 3.15196 -0.00001 -0.00112 -0.00186 -0.00298 3.14898 D1 -0.00008 0.00000 0.00010 0.00008 0.00018 0.00010 D2 -3.14153 -0.00002 -0.00011 -0.00092 -0.00104 3.14062 D3 3.14135 0.00002 0.00017 0.00081 0.00097 -3.14086 D4 -0.00010 0.00000 -0.00005 -0.00020 -0.00024 -0.00035 D5 2.76734 0.00001 0.00067 0.00186 0.00253 2.76988 D6 -0.37409 -0.00001 0.00061 0.00118 0.00179 -0.37231 D7 -0.01307 -0.00001 -0.00090 -0.00138 -0.00228 -0.01535 D8 3.12912 -0.00001 -0.00046 -0.00231 -0.00277 3.12634 D9 3.12839 0.00001 -0.00070 -0.00042 -0.00112 3.12727 D10 -0.01261 0.00000 -0.00026 -0.00135 -0.00161 -0.01422 D11 -0.00022 0.00000 0.00009 -0.00004 0.00005 -0.00016 D12 -3.14124 0.00000 0.00036 -0.00077 -0.00041 3.14153 D13 3.14076 0.00000 -0.00037 0.00094 0.00057 3.14132 D14 -0.00027 0.00000 -0.00010 0.00020 0.00010 -0.00017 D15 -0.03139 0.00001 -0.00010 0.00028 0.00018 -0.03120 D16 -2.15985 0.00001 -0.00017 0.00020 0.00003 -2.15981 D17 2.10685 -0.00001 -0.00016 0.00011 -0.00005 2.10680 D18 3.10027 0.00001 0.00053 0.00233 0.00287 3.10314 D19 0.97181 0.00002 0.00047 0.00225 0.00272 0.97453 D20 -1.04468 0.00000 0.00048 0.00216 0.00264 -1.04204 D21 0.04702 0.00000 0.00006 -0.00022 -0.00016 0.04685 D22 -1.54184 -0.00002 -0.00009 -0.00038 -0.00047 -1.54231 D23 1.60013 0.00001 -0.00008 -0.00007 -0.00015 1.59997 D24 1.58947 0.00001 0.00033 0.00019 0.00052 1.58999 D25 0.00062 -0.00001 0.00019 0.00003 0.00021 0.00083 D26 -3.14060 0.00002 0.00019 0.00034 0.00053 -3.14007 D27 -1.55228 -0.00002 0.00010 -0.00041 -0.00032 -1.55259 D28 -3.14113 -0.00004 -0.00005 -0.00057 -0.00062 3.14143 D29 0.00083 -0.00001 -0.00004 -0.00026 -0.00031 0.00053 D30 -2.82499 0.00000 0.00003 -0.00037 -0.00035 -2.82534 D31 -0.69233 -0.00001 0.00009 -0.00043 -0.00034 -0.69267 D32 1.33159 0.00001 0.00005 -0.00034 -0.00029 1.33130 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007080 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-4.103738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947606 0.788620 -1.030019 2 6 0 -2.222638 0.413850 -0.902986 3 6 0 -2.755766 -0.434023 0.144829 4 6 0 -2.051823 -0.985294 1.136199 5 6 0 1.428685 -0.881412 1.977372 6 6 0 1.911188 -0.144733 0.985556 7 1 0 -0.967410 -0.845519 1.257345 8 1 0 -2.524401 -1.619158 1.897788 9 1 0 -3.844399 -0.613598 0.078564 10 1 0 -2.972094 0.758094 -1.638928 11 1 0 -0.156177 0.480841 -0.331307 12 1 0 -0.613658 1.435458 -1.851713 13 1 0 2.241794 -0.577025 0.031375 14 1 0 1.328122 -1.973288 1.911196 15 1 0 1.098230 -0.449105 2.931579 16 1 0 2.013041 0.947003 1.052268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335026 0.000000 3 C 2.478824 1.449493 0.000000 4 C 3.009745 2.478922 1.335010 0.000000 5 C 4.180929 4.827662 4.589990 3.582220 0.000000 6 C 3.620276 4.578987 4.750892 4.053972 1.326349 7 H 2.811198 2.797970 2.145983 1.100075 2.502199 8 H 4.105573 3.473977 2.128601 1.097785 4.022125 9 H 3.403907 2.156200 1.105332 2.114256 5.610937 10 H 2.114298 1.105351 2.156323 3.404061 5.927265 11 H 1.099675 2.145125 2.796703 2.810088 3.114084 12 H 1.097771 2.128986 3.474157 4.105603 4.919445 13 H 3.628198 4.667549 5.000893 4.452243 2.130892 14 H 4.632258 5.121127 4.708241 3.605659 1.098492 15 H 4.627274 5.145556 4.755996 3.665204 1.098454 16 H 3.623042 4.695556 5.046999 4.501547 2.130819 6 7 8 9 10 6 C 0.000000 7 H 2.975113 0.000000 8 H 4.762409 1.852810 0.000000 9 H 5.845447 3.117752 2.462341 0.000000 10 H 5.616891 3.870237 4.284871 2.364791 0.000000 11 H 2.529718 2.222869 3.871349 3.868950 3.117071 12 H 4.113629 3.872239 5.200036 4.285124 2.462990 13 H 1.098470 3.445879 5.223615 6.086486 5.635343 14 H 2.130818 2.639858 3.868788 5.653518 6.209323 15 H 2.130857 2.688321 3.944769 5.709320 6.238142 16 H 1.098505 3.484003 5.280953 6.139477 5.668315 11 12 13 14 15 11 H 0.000000 12 H 1.852624 0.000000 13 H 2.645919 3.968591 0.000000 14 H 3.640703 5.435949 2.513578 0.000000 15 H 3.617287 5.418674 3.120142 1.848558 0.000000 16 H 2.614784 3.946041 1.848570 3.120091 2.513525 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 0.944434 1.507355 -0.022787 2 6 0 1.996476 0.685979 0.006234 3 6 0 1.940280 -0.762423 0.008223 4 6 0 0.827602 -1.500049 -0.002028 5 6 0 -2.647778 -0.631840 -0.017827 6 6 0 -2.582445 0.692038 0.029919 7 1 0 -0.183800 -1.067491 -0.013154 8 1 0 0.861365 -2.597313 0.000217 9 1 0 2.927917 -1.258614 0.019469 10 1 0 3.019290 1.104385 0.030533 11 1 0 -0.096390 1.153375 -0.048642 12 1 0 1.062200 2.598791 -0.023024 13 1 0 -2.534480 1.250388 0.974685 14 1 0 -2.659057 -1.258474 0.884330 15 1 0 -2.695889 -1.190139 -0.962596 16 1 0 -2.572568 1.318732 -0.872229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7600136 1.5463965 1.1862320 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 129.0008696096 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000013 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739958605818E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059254 -0.000003670 0.000087197 2 6 -0.000007315 -0.000025421 0.000075618 3 6 0.000060441 0.000079735 -0.000060582 4 6 0.000029366 0.000067184 -0.000057716 5 6 0.000068426 -0.000006487 0.000009180 6 6 -0.000118770 0.000053316 -0.000042001 7 1 -0.000127128 -0.000030362 -0.000023761 8 1 0.000003886 -0.000020818 0.000023585 9 1 -0.000009916 -0.000007917 -0.000015024 10 1 -0.000000012 -0.000021285 -0.000002863 11 1 0.000089989 -0.000070837 0.000002203 12 1 0.000004476 -0.000006485 -0.000012977 13 1 0.000017798 -0.000016767 0.000027401 14 1 0.000017094 0.000017284 -0.000016749 15 1 0.000033685 0.000009666 -0.000009468 16 1 -0.000002766 -0.000017136 0.000015957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127128 RMS 0.000045735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142301 RMS 0.000027989 Search for a local minimum. Step number 18 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -5.00D-07 DEPred=-4.10D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.22D-02 DXMaxT set to 2.39D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00220 0.00459 0.00639 0.00844 0.01485 Eigenvalues --- 0.01708 0.01972 0.02117 0.02583 0.03077 Eigenvalues --- 0.03310 0.04096 0.04776 0.05654 0.07717 Eigenvalues --- 0.08734 0.09267 0.09550 0.11460 0.12047 Eigenvalues --- 0.15855 0.16012 0.16053 0.16259 0.17046 Eigenvalues --- 0.18988 0.21003 0.33414 0.35285 0.36574 Eigenvalues --- 0.36773 0.36778 0.36780 0.37174 0.37232 Eigenvalues --- 0.37545 0.39283 0.41424 0.46273 0.62373 Eigenvalues --- 0.72308 1.00872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.43604239D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99911 0.23864 -0.38349 0.09337 0.05237 Iteration 1 RMS(Cart)= 0.00126369 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52283 -0.00005 0.00003 -0.00006 -0.00003 2.52280 R2 2.07808 -0.00001 0.00004 -0.00005 -0.00001 2.07807 R3 2.07449 0.00001 -0.00004 0.00000 -0.00004 2.07445 R4 2.73914 -0.00014 -0.00009 -0.00010 -0.00018 2.73896 R5 2.08881 0.00000 0.00007 -0.00005 0.00001 2.08883 R6 2.52280 -0.00003 -0.00005 0.00008 0.00003 2.52283 R7 2.08878 0.00001 0.00011 -0.00001 0.00010 2.08887 R8 2.07884 -0.00004 -0.00001 -0.00004 -0.00005 2.07879 R9 2.07451 0.00003 0.00003 0.00005 0.00008 2.07460 R10 2.50644 -0.00006 0.00002 -0.00004 -0.00002 2.50641 R11 4.72847 0.00010 -0.00233 0.00059 -0.00174 4.72673 R12 2.07585 -0.00002 -0.00001 -0.00003 -0.00004 2.07581 R13 2.07578 -0.00001 -0.00001 -0.00002 -0.00003 2.07575 R14 4.78047 -0.00010 -0.00249 0.00011 -0.00238 4.77809 R15 2.07581 -0.00001 -0.00001 -0.00002 -0.00002 2.07578 R16 2.07587 -0.00002 0.00000 -0.00003 -0.00003 2.07584 A1 2.15115 0.00005 -0.00009 -0.00012 -0.00021 2.15094 A2 2.12606 -0.00002 0.00005 0.00003 0.00009 2.12615 A3 2.00597 -0.00002 0.00004 0.00009 0.00012 2.00609 A4 2.19477 -0.00001 0.00010 -0.00025 -0.00014 2.19463 A5 2.09068 0.00001 -0.00005 0.00015 0.00010 2.09078 A6 1.99774 -0.00001 -0.00006 0.00010 0.00004 1.99778 A7 2.19495 -0.00002 0.00024 -0.00014 0.00010 2.19505 A8 1.99758 0.00000 -0.00007 0.00004 -0.00003 1.99754 A9 2.09066 0.00002 -0.00016 0.00010 -0.00007 2.09059 A10 2.15208 0.00001 0.00019 0.00007 0.00026 2.15234 A11 2.12541 0.00001 -0.00003 0.00005 0.00002 2.12543 A12 2.00570 -0.00002 -0.00015 -0.00012 -0.00028 2.00542 A13 1.69634 -0.00002 0.00038 -0.00035 0.00003 1.69637 A14 2.14162 -0.00001 -0.00004 -0.00006 -0.00010 2.14152 A15 2.14175 -0.00001 -0.00005 -0.00006 -0.00011 2.14164 A16 1.47993 0.00001 -0.00001 0.00038 0.00037 1.48029 A17 1.52703 0.00002 -0.00008 0.00024 0.00015 1.52718 A18 1.99982 0.00002 0.00009 0.00012 0.00021 2.00002 A19 1.80217 0.00000 0.00011 0.00001 0.00012 1.80229 A20 2.14178 -0.00001 -0.00002 -0.00007 -0.00009 2.14169 A21 2.14161 0.00000 -0.00001 -0.00003 -0.00004 2.14156 A22 1.46168 0.00001 0.00016 0.00000 0.00017 1.46185 A23 1.43197 0.00001 0.00000 0.00009 0.00009 1.43206 A24 1.99980 0.00002 0.00003 0.00010 0.00014 1.99993 A25 2.98730 0.00000 0.00013 -0.00057 -0.00044 2.98686 A26 3.37076 -0.00002 -0.00080 0.00020 -0.00060 3.37016 A27 3.14898 -0.00001 -0.00037 -0.00195 -0.00232 3.14667 D1 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D2 3.14062 0.00001 0.00020 0.00029 0.00048 3.14110 D3 -3.14086 -0.00001 -0.00015 -0.00026 -0.00041 -3.14127 D4 -0.00035 0.00000 0.00005 0.00004 0.00008 -0.00027 D5 2.76988 0.00001 0.00009 0.00188 0.00197 2.77184 D6 -0.37231 0.00002 0.00023 0.00211 0.00235 -0.36996 D7 -0.01535 -0.00001 -0.00022 -0.00142 -0.00165 -0.01700 D8 3.12634 0.00001 0.00002 -0.00115 -0.00114 3.12521 D9 3.12727 -0.00002 -0.00041 -0.00171 -0.00211 3.12515 D10 -0.01422 0.00000 -0.00016 -0.00144 -0.00160 -0.01583 D11 -0.00016 0.00000 0.00002 0.00004 0.00006 -0.00011 D12 3.14153 0.00001 0.00020 0.00019 0.00039 -3.14126 D13 3.14132 -0.00002 -0.00023 -0.00025 -0.00048 3.14084 D14 -0.00017 0.00000 -0.00006 -0.00009 -0.00015 -0.00031 D15 -0.03120 0.00000 -0.00006 0.00025 0.00019 -0.03102 D16 -2.15981 0.00001 -0.00005 0.00017 0.00013 -2.15969 D17 2.10680 0.00000 -0.00011 0.00011 0.00000 2.10680 D18 3.10314 0.00000 0.00008 0.00160 0.00167 3.10481 D19 0.97453 0.00001 0.00009 0.00152 0.00161 0.97614 D20 -1.04204 -0.00001 0.00002 0.00146 0.00148 -1.04056 D21 0.04685 0.00000 0.00001 -0.00029 -0.00027 0.04658 D22 -1.54231 -0.00001 -0.00025 -0.00028 -0.00052 -1.54283 D23 1.59997 0.00000 0.00007 -0.00018 -0.00010 1.59987 D24 1.58999 0.00000 0.00024 -0.00006 0.00018 1.59017 D25 0.00083 -0.00001 -0.00002 -0.00005 -0.00008 0.00075 D26 -3.14007 0.00001 0.00030 0.00004 0.00034 -3.13973 D27 -1.55259 -0.00001 -0.00013 -0.00033 -0.00046 -1.55305 D28 3.14143 -0.00002 -0.00039 -0.00032 -0.00071 3.14072 D29 0.00053 -0.00001 -0.00007 -0.00023 -0.00029 0.00023 D30 -2.82534 0.00000 0.00016 -0.00018 -0.00002 -2.82536 D31 -0.69267 -0.00001 0.00017 -0.00025 -0.00008 -0.69275 D32 1.33130 0.00001 0.00017 -0.00017 0.00001 1.33131 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003951 0.001800 NO RMS Displacement 0.001264 0.001200 NO Predicted change in Energy=-1.615127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947156 0.788024 -1.030112 2 6 0 -2.222308 0.413775 -0.902940 3 6 0 -2.755610 -0.433086 0.145470 4 6 0 -2.051603 -0.985258 1.136315 5 6 0 1.428231 -0.881703 1.976802 6 6 0 1.910307 -0.143859 0.985661 7 1 0 -0.966912 -0.847214 1.256734 8 1 0 -2.524393 -1.618613 1.898261 9 1 0 -3.844530 -0.611507 0.079967 10 1 0 -2.971568 0.757279 -1.639441 11 1 0 -0.156068 0.480398 -0.330959 12 1 0 -0.612750 1.433807 -1.852423 13 1 0 2.241838 -0.575268 0.031416 14 1 0 1.328975 -1.973627 1.909796 15 1 0 1.097467 -0.450335 2.931308 16 1 0 2.011169 0.947898 1.053265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335009 0.000000 3 C 2.478631 1.449397 0.000000 4 C 3.009608 2.478910 1.335025 0.000000 5 C 4.179950 4.826760 4.589069 3.581395 0.000000 6 C 3.618956 4.577803 4.749774 4.053071 1.326337 7 H 2.811416 2.798269 2.146124 1.100051 2.501279 8 H 4.105478 3.473987 2.128663 1.097830 4.021498 9 H 3.403783 2.156134 1.105383 2.114272 5.610080 10 H 2.114349 1.105359 2.156274 3.404055 5.926357 11 H 1.099667 2.144982 2.796257 2.809643 3.113051 12 H 1.097751 2.129004 3.474006 4.105451 4.918349 13 H 3.626995 4.666886 5.000770 4.452250 2.130818 14 H 4.631474 5.120819 4.708497 3.606030 1.098471 15 H 4.626756 5.144808 4.754722 3.663984 1.098438 16 H 3.621837 4.694076 5.045135 4.500011 2.130769 6 7 8 9 10 6 C 0.000000 7 H 2.974320 0.000000 8 H 4.761754 1.852663 0.000000 9 H 5.844410 3.117855 2.462360 0.000000 10 H 5.615685 3.870513 4.284876 2.364741 0.000000 11 H 2.528457 2.222789 3.870947 3.868574 3.117022 12 H 4.112125 3.872383 5.199930 4.285072 2.463143 13 H 1.098458 3.445495 5.224044 6.086669 5.634451 14 H 2.130733 2.639393 3.869705 5.654096 6.208832 15 H 2.130770 2.687633 3.943339 5.707841 6.237557 16 H 1.098488 3.483216 5.279424 6.137447 5.666980 11 12 13 14 15 11 H 0.000000 12 H 1.852674 0.000000 13 H 2.644939 3.966599 0.000000 14 H 3.639859 5.434629 2.513371 0.000000 15 H 3.616629 5.418387 3.120027 1.848648 0.000000 16 H 2.613723 3.945134 1.848626 3.119990 2.513355 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 0.943971 1.507230 -0.022360 2 6 0 1.996130 0.686019 0.006340 3 6 0 1.939969 -0.762288 0.007435 4 6 0 0.827350 -1.500047 -0.001666 5 6 0 -2.647179 -0.631836 -0.017197 6 6 0 -2.581614 0.692078 0.028893 7 1 0 -0.184207 -1.067872 -0.011056 8 1 0 0.861223 -2.597353 0.000153 9 1 0 2.927688 -1.258458 0.017401 10 1 0 3.018907 1.104481 0.031532 11 1 0 -0.096709 1.152877 -0.048605 12 1 0 1.061450 2.598676 -0.021539 13 1 0 -2.534382 1.251548 0.973018 14 1 0 -2.659322 -1.257200 0.885804 15 1 0 -2.695215 -1.191206 -0.961317 16 1 0 -2.571188 1.317571 -0.874061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7604165 1.5471197 1.1866748 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 129.0085151546 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000010 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739956599016E-01 A.U. after 9 cycles NFock= 8 Conv=0.31D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036521 -0.000015245 0.000068430 2 6 -0.000001715 -0.000010324 0.000008755 3 6 0.000005051 -0.000003549 0.000005615 4 6 -0.000004617 0.000030762 -0.000046664 5 6 0.000112639 -0.000008316 0.000030328 6 6 -0.000085491 0.000051459 -0.000041383 7 1 -0.000118217 -0.000001851 -0.000036818 8 1 -0.000001152 0.000002338 0.000005307 9 1 0.000014321 0.000007092 0.000000589 10 1 0.000003558 -0.000004261 0.000009330 11 1 0.000104257 -0.000050636 0.000007377 12 1 0.000006521 0.000008515 -0.000011996 13 1 0.000006628 -0.000007553 0.000008129 14 1 -0.000003239 0.000004807 -0.000008436 15 1 0.000004551 0.000002022 -0.000003173 16 1 -0.000006575 -0.000005260 0.000004609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118217 RMS 0.000036766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110989 RMS 0.000021103 Search for a local minimum. Step number 19 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -2.01D-07 DEPred=-1.62D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.74D-03 DXMaxT set to 2.39D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00142 0.00463 0.00650 0.00841 0.01480 Eigenvalues --- 0.01744 0.02109 0.02170 0.02863 0.03181 Eigenvalues --- 0.03379 0.04245 0.04775 0.05669 0.07716 Eigenvalues --- 0.09163 0.09269 0.09846 0.11450 0.11945 Eigenvalues --- 0.15832 0.16012 0.16060 0.16261 0.16983 Eigenvalues --- 0.18895 0.21016 0.33256 0.34255 0.35707 Eigenvalues --- 0.36773 0.36774 0.36779 0.37169 0.37232 Eigenvalues --- 0.37388 0.38917 0.40854 0.46065 0.65750 Eigenvalues --- 0.71517 0.91559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.00962075D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57945 -0.34731 -0.37538 0.15079 -0.00755 Iteration 1 RMS(Cart)= 0.00187753 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52280 -0.00001 -0.00006 0.00005 -0.00001 2.52279 R2 2.07807 0.00000 -0.00003 0.00001 -0.00002 2.07805 R3 2.07445 0.00002 -0.00001 0.00002 0.00001 2.07446 R4 2.73896 -0.00005 -0.00017 -0.00002 -0.00019 2.73878 R5 2.08883 -0.00001 0.00001 -0.00002 0.00000 2.08882 R6 2.52283 -0.00006 0.00002 -0.00008 -0.00006 2.52277 R7 2.08887 -0.00002 0.00008 -0.00003 0.00005 2.08892 R8 2.07879 -0.00001 -0.00006 0.00001 -0.00005 2.07874 R9 2.07460 0.00000 0.00007 0.00000 0.00007 2.07467 R10 2.50641 -0.00001 -0.00003 0.00001 -0.00002 2.50640 R11 4.72673 0.00011 -0.00076 0.00033 -0.00043 4.72630 R12 2.07581 0.00000 -0.00004 0.00000 -0.00004 2.07577 R13 2.07575 0.00000 -0.00003 0.00000 -0.00003 2.07571 R14 4.77809 -0.00010 -0.00122 -0.00037 -0.00159 4.77651 R15 2.07578 0.00000 -0.00002 0.00000 -0.00002 2.07576 R16 2.07584 -0.00001 -0.00003 -0.00001 -0.00004 2.07581 A1 2.15094 0.00005 -0.00003 0.00000 -0.00003 2.15091 A2 2.12615 -0.00002 0.00001 0.00000 0.00001 2.12616 A3 2.00609 -0.00003 0.00001 0.00000 0.00002 2.00611 A4 2.19463 0.00001 -0.00008 -0.00006 -0.00014 2.19449 A5 2.09078 0.00000 0.00005 0.00005 0.00011 2.09088 A6 1.99778 -0.00001 0.00003 0.00001 0.00004 1.99782 A7 2.19505 -0.00002 0.00006 -0.00008 -0.00002 2.19502 A8 1.99754 0.00001 -0.00002 0.00005 0.00003 1.99758 A9 2.09059 0.00002 -0.00004 0.00003 -0.00001 2.09059 A10 2.15234 0.00000 0.00020 0.00001 0.00021 2.15255 A11 2.12543 0.00000 0.00004 -0.00001 0.00002 2.12545 A12 2.00542 0.00000 -0.00024 0.00001 -0.00023 2.00519 A13 1.69637 0.00000 0.00006 -0.00011 -0.00005 1.69633 A14 2.14152 0.00000 -0.00009 -0.00001 -0.00009 2.14143 A15 2.14164 0.00000 -0.00011 -0.00001 -0.00011 2.14152 A16 1.48029 0.00000 0.00026 0.00012 0.00038 1.48067 A17 1.52718 0.00000 0.00015 -0.00005 0.00010 1.52728 A18 2.00002 0.00000 0.00019 0.00002 0.00021 2.00023 A19 1.80229 -0.00001 0.00007 0.00002 0.00009 1.80238 A20 2.14169 -0.00001 -0.00009 -0.00002 -0.00011 2.14158 A21 2.14156 0.00000 -0.00005 0.00000 -0.00005 2.14151 A22 1.46185 0.00001 0.00019 -0.00010 0.00009 1.46194 A23 1.43206 0.00000 0.00013 0.00000 0.00012 1.43218 A24 1.99993 0.00001 0.00014 0.00002 0.00016 2.00009 A25 2.98686 0.00002 -0.00015 -0.00018 -0.00033 2.98653 A26 3.37016 0.00000 -0.00046 0.00003 -0.00043 3.36973 A27 3.14667 -0.00001 -0.00150 -0.00213 -0.00363 3.14303 D1 0.00010 0.00000 0.00005 0.00001 0.00005 0.00015 D2 3.14110 0.00000 -0.00006 -0.00007 -0.00013 3.14097 D3 -3.14127 0.00000 0.00008 0.00005 0.00013 -3.14114 D4 -0.00027 0.00000 -0.00002 -0.00003 -0.00005 -0.00032 D5 2.77184 0.00001 0.00128 0.00189 0.00317 2.77501 D6 -0.36996 0.00001 0.00125 0.00185 0.00309 -0.36687 D7 -0.01700 0.00000 -0.00108 -0.00145 -0.00253 -0.01953 D8 3.12521 0.00000 -0.00099 -0.00142 -0.00241 3.12279 D9 3.12515 0.00000 -0.00098 -0.00137 -0.00235 3.12280 D10 -0.01583 0.00000 -0.00089 -0.00135 -0.00224 -0.01807 D11 -0.00011 0.00000 0.00004 0.00001 0.00005 -0.00005 D12 -3.14126 0.00000 0.00006 0.00000 0.00005 -3.14121 D13 3.14084 0.00000 -0.00005 -0.00001 -0.00006 3.14078 D14 -0.00031 0.00000 -0.00004 -0.00003 -0.00006 -0.00038 D15 -0.03102 0.00000 0.00014 0.00019 0.00033 -0.03069 D16 -2.15969 0.00000 0.00012 0.00009 0.00021 -2.15948 D17 2.10680 0.00000 -0.00001 0.00006 0.00005 2.10685 D18 3.10481 0.00001 0.00127 0.00183 0.00311 3.10792 D19 0.97614 0.00001 0.00125 0.00173 0.00298 0.97912 D20 -1.04056 0.00000 0.00113 0.00170 0.00283 -1.03773 D21 0.04658 0.00000 -0.00020 -0.00030 -0.00050 0.04608 D22 -1.54283 -0.00001 -0.00046 -0.00019 -0.00065 -1.54348 D23 1.59987 0.00000 -0.00002 -0.00029 -0.00031 1.59956 D24 1.59017 0.00000 0.00013 -0.00022 -0.00009 1.59008 D25 0.00075 -0.00001 -0.00012 -0.00011 -0.00023 0.00052 D26 -3.13973 0.00000 0.00032 -0.00021 0.00010 -3.13963 D27 -1.55305 0.00000 -0.00041 -0.00017 -0.00058 -1.55363 D28 3.14072 0.00000 -0.00067 -0.00005 -0.00072 3.14000 D29 0.00023 0.00000 -0.00023 -0.00016 -0.00038 -0.00015 D30 -2.82536 0.00000 -0.00002 -0.00009 -0.00011 -2.82548 D31 -0.69275 0.00000 -0.00007 -0.00013 -0.00020 -0.69295 D32 1.33131 0.00000 0.00001 -0.00009 -0.00008 1.33123 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006504 0.001800 NO RMS Displacement 0.001878 0.001200 NO Predicted change in Energy=-1.290169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946754 0.786840 -1.030543 2 6 0 -2.222101 0.413354 -0.903160 3 6 0 -2.755782 -0.431932 0.146193 4 6 0 -2.051609 -0.985331 1.136193 5 6 0 1.428167 -0.882201 1.976238 6 6 0 1.909716 -0.142555 0.986196 7 1 0 -0.966486 -0.849741 1.255241 8 1 0 -2.524704 -1.617463 1.899021 9 1 0 -3.845191 -0.608066 0.082231 10 1 0 -2.971170 0.756396 -1.640066 11 1 0 -0.155966 0.479637 -0.330880 12 1 0 -0.611894 1.431562 -1.853508 13 1 0 2.242678 -0.572554 0.031827 14 1 0 1.330685 -1.974181 1.907906 15 1 0 1.096590 -0.452308 2.931109 16 1 0 2.008909 0.949253 1.055119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335002 0.000000 3 C 2.478447 1.449298 0.000000 4 C 3.009326 2.478779 1.334994 0.000000 5 C 4.179316 4.826370 4.588816 3.581222 0.000000 6 C 3.618070 4.577183 4.749338 4.052760 1.326329 7 H 2.811334 2.798334 2.146190 1.100023 2.501050 8 H 4.105235 3.473903 2.128681 1.097869 4.021413 9 H 3.403670 2.156088 1.105408 2.114261 5.609877 10 H 2.114404 1.105356 2.156209 3.403941 5.925944 11 H 1.099658 2.144950 2.795997 2.809252 3.112374 12 H 1.097756 2.129008 3.473855 4.105175 4.917550 13 H 3.626163 4.666955 5.001745 4.453192 2.130739 14 H 4.630816 5.121006 4.709711 3.607393 1.098451 15 H 4.626600 5.144385 4.753624 3.662922 1.098421 16 H 3.621092 4.692919 5.043422 4.498555 2.130715 6 7 8 9 10 6 C 0.000000 7 H 2.974060 0.000000 8 H 4.761584 1.852537 0.000000 9 H 5.844040 3.117901 2.462376 0.000000 10 H 5.615016 3.870560 4.284819 2.364736 0.000000 11 H 2.527618 2.222604 3.870557 3.868351 3.117040 12 H 4.110995 3.872260 5.199699 4.285018 2.463248 13 H 1.098447 3.445622 5.225532 6.088182 5.634318 14 H 2.130653 2.639571 3.871867 5.655887 6.208874 15 H 2.130682 2.687521 3.941645 5.706274 6.237249 16 H 1.098469 3.482730 5.277675 6.135328 5.665898 11 12 13 14 15 11 H 0.000000 12 H 1.852681 0.000000 13 H 2.644268 3.964789 0.000000 14 H 3.639164 5.433317 2.513158 0.000000 15 H 3.616350 5.418528 3.119906 1.848741 0.000000 16 H 2.613086 3.944787 1.848695 3.119888 2.513173 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 0.943517 1.507053 -0.021570 2 6 0 1.995909 0.686135 0.006624 3 6 0 1.939982 -0.762083 0.006324 4 6 0 0.827469 -1.499965 -0.001032 5 6 0 -2.646933 -0.631947 -0.016237 6 6 0 -2.581224 0.692039 0.027259 7 1 0 -0.184228 -1.068136 -0.007727 8 1 0 0.861467 -2.597307 -0.000393 9 1 0 2.927805 -1.258148 0.013644 10 1 0 3.018601 1.104770 0.032306 11 1 0 -0.097031 1.152385 -0.048371 12 1 0 1.060661 2.598539 -0.019805 13 1 0 -2.535095 1.253302 0.970361 14 1 0 -2.660082 -1.255396 0.888048 15 1 0 -2.694532 -1.193067 -0.959321 16 1 0 -2.569885 1.315661 -0.876954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7610802 1.5474280 1.1868850 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 129.0129463205 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739954511249E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024528 0.000006984 0.000042466 2 6 0.000016464 0.000038049 -0.000041053 3 6 -0.000063473 -0.000046232 0.000035966 4 6 -0.000011916 -0.000021848 0.000026836 5 6 0.000145169 -0.000006071 0.000043282 6 6 -0.000061007 0.000043868 -0.000039579 7 1 -0.000100786 0.000012862 -0.000049148 8 1 -0.000002352 0.000014513 -0.000012699 9 1 0.000026125 0.000007916 0.000003627 10 1 0.000009113 -0.000001975 0.000003251 11 1 0.000110000 -0.000050123 0.000008937 12 1 0.000006943 0.000005016 -0.000010872 13 1 -0.000004756 0.000003836 -0.000010960 14 1 -0.000016934 -0.000007613 0.000002353 15 1 -0.000023686 -0.000006325 0.000003537 16 1 -0.000004376 0.000007143 -0.000005945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145169 RMS 0.000039512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115138 RMS 0.000021429 Search for a local minimum. Step number 20 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.09D-07 DEPred=-1.29D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 9.37D-03 DXMaxT set to 2.39D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00079 0.00431 0.00645 0.00844 0.01462 Eigenvalues --- 0.01732 0.02099 0.02207 0.02813 0.03185 Eigenvalues --- 0.03489 0.04432 0.04775 0.05714 0.07718 Eigenvalues --- 0.08767 0.09271 0.10312 0.11439 0.12086 Eigenvalues --- 0.15962 0.16026 0.16058 0.16286 0.16837 Eigenvalues --- 0.18191 0.20990 0.28172 0.33540 0.35771 Eigenvalues --- 0.36772 0.36773 0.36780 0.37108 0.37182 Eigenvalues --- 0.37232 0.38379 0.39871 0.49332 0.67292 Eigenvalues --- 0.72179 1.13764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.10081888D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.77925 -1.91951 -0.08849 0.27431 -0.04556 Iteration 1 RMS(Cart)= 0.00432464 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52279 0.00001 0.00000 -0.00009 -0.00010 2.52269 R2 2.07805 0.00001 -0.00003 -0.00002 -0.00005 2.07801 R3 2.07446 0.00001 0.00004 -0.00001 0.00003 2.07449 R4 2.73878 0.00006 -0.00027 0.00007 -0.00020 2.73858 R5 2.08882 -0.00001 -0.00002 -0.00001 -0.00003 2.08879 R6 2.52277 -0.00001 -0.00011 0.00007 -0.00004 2.52273 R7 2.08892 -0.00003 0.00003 -0.00001 0.00003 2.08895 R8 2.07874 0.00001 -0.00007 -0.00002 -0.00009 2.07865 R9 2.07467 -0.00002 0.00010 -0.00001 0.00009 2.07476 R10 2.50640 0.00003 -0.00002 -0.00001 -0.00003 2.50637 R11 4.72630 0.00012 0.00033 0.00043 0.00076 4.72706 R12 2.07577 0.00001 -0.00006 0.00001 -0.00005 2.07572 R13 2.07571 0.00001 -0.00004 0.00001 -0.00004 2.07568 R14 4.77651 -0.00009 -0.00151 -0.00062 -0.00212 4.77438 R15 2.07576 0.00001 -0.00003 0.00001 -0.00002 2.07574 R16 2.07581 0.00001 -0.00005 0.00001 -0.00005 2.07576 A1 2.15091 0.00004 0.00007 0.00005 0.00011 2.15102 A2 2.12616 -0.00002 -0.00003 -0.00004 -0.00007 2.12609 A3 2.00611 -0.00002 -0.00004 -0.00001 -0.00004 2.00607 A4 2.19449 0.00002 -0.00020 0.00002 -0.00019 2.19430 A5 2.09088 -0.00001 0.00016 -0.00004 0.00012 2.09100 A6 1.99782 -0.00001 0.00004 0.00002 0.00007 1.99788 A7 2.19502 -0.00002 -0.00011 0.00000 -0.00011 2.19491 A8 1.99758 0.00001 0.00007 -0.00002 0.00006 1.99763 A9 2.09059 0.00001 0.00004 0.00001 0.00006 2.09064 A10 2.15255 -0.00003 0.00025 -0.00005 0.00020 2.15275 A11 2.12545 0.00000 0.00004 0.00002 0.00006 2.12550 A12 2.00519 0.00002 -0.00029 0.00003 -0.00025 2.00493 A13 1.69633 0.00001 -0.00013 0.00001 -0.00012 1.69620 A14 2.14143 0.00001 -0.00013 0.00002 -0.00012 2.14131 A15 2.14152 0.00000 -0.00016 0.00002 -0.00014 2.14138 A16 1.48067 -0.00001 0.00054 0.00010 0.00063 1.48131 A17 1.52728 -0.00001 0.00013 -0.00021 -0.00008 1.52720 A18 2.00023 -0.00001 0.00029 -0.00003 0.00026 2.00049 A19 1.80238 0.00000 0.00010 0.00010 0.00019 1.80257 A20 2.14158 0.00000 -0.00016 0.00001 -0.00016 2.14143 A21 2.14151 0.00000 -0.00007 0.00001 -0.00006 2.14145 A22 1.46194 -0.00001 0.00009 -0.00019 -0.00010 1.46184 A23 1.43218 0.00000 0.00020 0.00002 0.00022 1.43241 A24 2.00009 -0.00001 0.00024 -0.00002 0.00022 2.00031 A25 2.98653 0.00002 -0.00040 -0.00006 -0.00045 2.98608 A26 3.36973 0.00000 -0.00045 -0.00025 -0.00070 3.36903 A27 3.14303 -0.00001 -0.00564 -0.00276 -0.00839 3.13464 D1 0.00015 0.00000 0.00005 0.00002 0.00007 0.00022 D2 3.14097 0.00000 -0.00003 -0.00004 -0.00007 3.14090 D3 -3.14114 0.00000 0.00004 0.00001 0.00005 -3.14109 D4 -0.00032 0.00000 -0.00004 -0.00005 -0.00009 -0.00041 D5 2.77501 0.00001 0.00493 0.00242 0.00735 2.78236 D6 -0.36687 0.00001 0.00494 0.00243 0.00737 -0.35950 D7 -0.01953 0.00000 -0.00388 -0.00184 -0.00572 -0.02524 D8 3.12279 0.00000 -0.00361 -0.00179 -0.00540 3.11740 D9 3.12280 0.00000 -0.00380 -0.00178 -0.00558 3.11722 D10 -0.01807 0.00000 -0.00353 -0.00173 -0.00526 -0.02333 D11 -0.00005 0.00000 0.00008 0.00002 0.00009 0.00004 D12 -3.14121 0.00000 0.00016 0.00002 0.00018 -3.14103 D13 3.14078 0.00000 -0.00020 -0.00004 -0.00024 3.14053 D14 -0.00038 0.00000 -0.00012 -0.00003 -0.00016 -0.00054 D15 -0.03069 0.00000 0.00052 0.00023 0.00074 -0.02995 D16 -2.15948 0.00000 0.00033 0.00008 0.00040 -2.15908 D17 2.10685 0.00000 0.00010 0.00007 0.00017 2.10703 D18 3.10792 0.00001 0.00476 0.00233 0.00709 3.11500 D19 0.97912 0.00000 0.00457 0.00218 0.00675 0.98587 D20 -1.03773 0.00001 0.00434 0.00217 0.00652 -1.03121 D21 0.04608 0.00000 -0.00082 -0.00040 -0.00122 0.04486 D22 -1.54348 0.00000 -0.00095 -0.00024 -0.00119 -1.54466 D23 1.59956 -0.00001 -0.00053 -0.00031 -0.00084 1.59872 D24 1.59008 -0.00001 -0.00028 -0.00027 -0.00055 1.58952 D25 0.00052 0.00000 -0.00041 -0.00011 -0.00052 0.00000 D26 -3.13963 -0.00001 0.00001 -0.00019 -0.00017 -3.13980 D27 -1.55363 0.00001 -0.00087 -0.00015 -0.00102 -1.55465 D28 3.14000 0.00001 -0.00100 0.00001 -0.00099 3.13901 D29 -0.00015 0.00001 -0.00058 -0.00006 -0.00064 -0.00079 D30 -2.82548 0.00000 -0.00014 -0.00010 -0.00024 -2.82571 D31 -0.69295 0.00000 -0.00029 -0.00013 -0.00041 -0.69337 D32 1.33123 0.00000 -0.00010 -0.00011 -0.00021 1.33101 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.015031 0.001800 NO RMS Displacement 0.004324 0.001200 NO Predicted change in Energy=-2.068874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946038 0.784175 -1.031644 2 6 0 -2.221799 0.412490 -0.903652 3 6 0 -2.756484 -0.429267 0.147881 4 6 0 -2.051941 -0.985566 1.135961 5 6 0 1.428541 -0.883395 1.975141 6 6 0 1.908916 -0.139584 0.987673 7 1 0 -0.965823 -0.855495 1.251613 8 1 0 -2.525712 -1.614925 1.900729 9 1 0 -3.846945 -0.600111 0.087343 10 1 0 -2.970350 0.754390 -1.641590 11 1 0 -0.155747 0.478020 -0.331001 12 1 0 -0.610261 1.426305 -1.856279 13 1 0 2.244963 -0.566188 0.032876 14 1 0 1.334841 -1.975483 1.903722 15 1 0 1.094723 -0.457008 2.930778 16 1 0 2.004206 0.952354 1.059569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334951 0.000000 3 C 2.478191 1.449194 0.000000 4 C 3.008906 2.478595 1.334973 0.000000 5 C 4.178538 4.826153 4.589068 3.581678 0.000000 6 C 3.616869 4.576538 4.749223 4.052907 1.326313 7 H 2.811080 2.798290 2.146243 1.099975 2.501450 8 H 4.104859 3.473806 2.128737 1.097918 4.022038 9 H 3.403474 2.156046 1.105422 2.114288 5.610239 10 H 2.114417 1.105340 2.156151 3.403779 5.925650 11 H 1.099633 2.144946 2.795770 2.808846 3.111545 12 H 1.097771 2.128937 3.473626 4.104761 4.916423 13 H 3.624800 4.667639 5.004642 4.456014 2.130624 14 H 4.629740 5.121860 4.713035 3.611050 1.098425 15 H 4.626665 5.143753 4.751534 3.660906 1.098400 16 H 3.620138 4.690927 5.040259 4.495964 2.130642 6 7 8 9 10 6 C 0.000000 7 H 2.974276 0.000000 8 H 4.761956 1.852387 0.000000 9 H 5.844023 3.117949 2.462493 0.000000 10 H 5.614219 3.870462 4.284785 2.364805 0.000000 11 H 2.526493 2.222421 3.870114 3.868116 3.117053 12 H 4.109298 3.871954 5.199341 4.284875 2.463246 13 H 1.098434 3.446472 5.229538 6.092246 5.634471 14 H 2.130547 2.640583 3.877355 5.660546 6.209357 15 H 2.130569 2.687795 3.938187 5.703129 6.236894 16 H 1.098443 3.482279 5.274336 6.131177 5.664067 11 12 13 14 15 11 H 0.000000 12 H 1.852647 0.000000 13 H 2.643139 3.961218 0.000000 14 H 3.638065 5.430764 2.512866 0.000000 15 H 3.616235 5.419387 3.119745 1.848856 0.000000 16 H 2.612292 3.944900 1.848792 3.119755 2.512943 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 0.942672 1.506747 -0.019733 2 6 0 1.995561 0.686506 0.007205 3 6 0 1.940339 -0.761632 0.003745 4 6 0 0.828095 -1.499909 0.000440 5 6 0 -2.646870 -0.632255 -0.014019 6 6 0 -2.580945 0.691888 0.023473 7 1 0 -0.183824 -1.068673 -0.000030 8 1 0 0.862443 -2.597288 -0.001547 9 1 0 2.928411 -1.257284 0.005048 10 1 0 3.017997 1.105643 0.034157 11 1 0 -0.097641 1.151563 -0.047745 12 1 0 1.059159 2.598312 -0.015602 13 1 0 -2.537124 1.257379 0.964142 14 1 0 -2.662026 -1.251378 0.893172 15 1 0 -2.693076 -1.197568 -0.954640 16 1 0 -2.567438 1.311228 -0.883617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7620106 1.5475899 1.1870119 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 129.0166668986 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000236 0.000038 -0.000093 Ang= 0.03 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) = 0.739950740703E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043734 0.000055336 -0.000020296 2 6 -0.000008039 0.000062323 -0.000084384 3 6 -0.000122446 -0.000102326 0.000082729 4 6 -0.000041427 -0.000082065 0.000096647 5 6 0.000170398 -0.000006135 0.000059882 6 6 -0.000032073 0.000034713 -0.000043342 7 1 -0.000069035 0.000034377 -0.000056689 8 1 -0.000004321 0.000032082 -0.000036056 9 1 0.000033470 0.000009208 0.000010790 10 1 0.000005286 0.000006553 -0.000004833 11 1 0.000115284 -0.000050984 0.000024216 12 1 0.000009979 0.000004729 -0.000006224 13 1 -0.000020358 0.000020359 -0.000036229 14 1 -0.000026378 -0.000024293 0.000019348 15 1 -0.000059841 -0.000017004 0.000011580 16 1 0.000005766 0.000023126 -0.000017138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170398 RMS 0.000054305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182922 RMS 0.000036063 Search for a local minimum. Step number 21 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.77D-07 DEPred=-2.07D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 2.13D-02 DXMaxT set to 2.39D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00044 0.00411 0.00645 0.00844 0.01457 Eigenvalues --- 0.01727 0.02093 0.02205 0.02969 0.03174 Eigenvalues --- 0.03391 0.03959 0.04777 0.05835 0.07713 Eigenvalues --- 0.08436 0.09276 0.10036 0.11454 0.12168 Eigenvalues --- 0.15938 0.16019 0.16075 0.16305 0.16789 Eigenvalues --- 0.19024 0.20977 0.25338 0.33680 0.35719 Eigenvalues --- 0.36764 0.36774 0.36781 0.36867 0.37195 Eigenvalues --- 0.37232 0.38266 0.39757 0.48517 0.67698 Eigenvalues --- 0.73332 1.50928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.06103018D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.15314 -3.66168 0.95110 0.59606 -0.03862 Iteration 1 RMS(Cart)= 0.00737784 RMS(Int)= 0.00002628 Iteration 2 RMS(Cart)= 0.00004493 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52269 0.00010 -0.00017 0.00021 0.00004 2.52273 R2 2.07801 0.00003 -0.00007 0.00007 0.00000 2.07800 R3 2.07449 0.00001 0.00006 0.00001 0.00008 2.07456 R4 2.73858 0.00018 -0.00005 -0.00004 -0.00009 2.73850 R5 2.08879 0.00000 -0.00006 0.00003 -0.00003 2.08876 R6 2.52273 0.00003 -0.00001 -0.00003 -0.00004 2.52269 R7 2.08895 -0.00004 -0.00006 0.00000 -0.00006 2.08888 R8 2.07865 0.00004 -0.00009 0.00005 -0.00003 2.07862 R9 2.07476 -0.00004 0.00004 -0.00003 0.00002 2.07478 R10 2.50637 0.00009 -0.00003 0.00002 0.00000 2.50637 R11 4.72706 0.00012 0.00301 0.00008 0.00310 4.73016 R12 2.07572 0.00003 -0.00003 0.00001 -0.00002 2.07571 R13 2.07568 0.00002 -0.00002 0.00001 -0.00001 2.07566 R14 4.77438 -0.00008 -0.00111 -0.00120 -0.00231 4.77207 R15 2.07574 0.00002 -0.00001 0.00001 0.00000 2.07574 R16 2.07576 0.00002 -0.00004 0.00001 -0.00002 2.07573 A1 2.15102 0.00001 0.00037 -0.00007 0.00027 2.15130 A2 2.12609 0.00000 -0.00020 0.00007 -0.00011 2.12598 A3 2.00607 -0.00001 -0.00017 0.00000 -0.00016 2.00591 A4 2.19430 0.00004 -0.00012 0.00005 -0.00008 2.19422 A5 2.09100 -0.00003 0.00004 0.00003 0.00008 2.09108 A6 1.99788 -0.00001 0.00007 -0.00009 0.00000 1.99788 A7 2.19491 -0.00001 -0.00025 0.00002 -0.00024 2.19467 A8 1.99763 0.00001 0.00009 -0.00002 0.00008 1.99771 A9 2.09064 0.00000 0.00016 0.00000 0.00016 2.09080 A10 2.15275 -0.00005 -0.00001 -0.00004 -0.00006 2.15269 A11 2.12550 0.00000 0.00007 -0.00003 0.00005 2.12555 A12 2.00493 0.00005 -0.00006 0.00007 0.00001 2.00494 A13 1.69620 0.00003 -0.00020 0.00002 -0.00018 1.69603 A14 2.14131 0.00001 -0.00006 0.00003 -0.00003 2.14127 A15 2.14138 0.00001 -0.00008 0.00004 -0.00004 2.14134 A16 1.48131 -0.00002 0.00061 0.00020 0.00081 1.48212 A17 1.52720 -0.00003 -0.00041 -0.00033 -0.00074 1.52646 A18 2.00049 -0.00003 0.00014 -0.00007 0.00007 2.00057 A19 1.80257 0.00001 0.00023 0.00011 0.00033 1.80290 A20 2.14143 0.00001 -0.00012 0.00004 -0.00008 2.14135 A21 2.14145 0.00001 -0.00003 0.00002 -0.00001 2.14144 A22 1.46184 -0.00002 -0.00044 -0.00027 -0.00071 1.46114 A23 1.43241 -0.00001 0.00024 0.00009 0.00034 1.43274 A24 2.00031 -0.00002 0.00016 -0.00007 0.00009 2.00040 A25 2.98608 0.00003 -0.00026 -0.00012 -0.00036 2.98572 A26 3.36903 0.00000 -0.00056 -0.00028 -0.00085 3.36818 A27 3.13464 0.00000 -0.01141 -0.00282 -0.01423 3.12041 D1 0.00022 0.00000 0.00008 -0.00002 0.00006 0.00029 D2 3.14090 0.00000 -0.00027 0.00004 -0.00023 3.14067 D3 -3.14109 0.00000 0.00018 -0.00006 0.00012 -3.14097 D4 -0.00041 0.00000 -0.00018 0.00000 -0.00017 -0.00058 D5 2.78236 0.00001 0.01005 0.00269 0.01274 2.79510 D6 -0.35950 0.00001 0.00996 0.00272 0.01269 -0.34681 D7 -0.02524 0.00000 -0.00767 -0.00189 -0.00956 -0.03480 D8 3.11740 0.00000 -0.00745 -0.00176 -0.00921 3.10819 D9 3.11722 0.00001 -0.00733 -0.00195 -0.00928 3.10794 D10 -0.02333 0.00000 -0.00711 -0.00182 -0.00893 -0.03226 D11 0.00004 0.00000 0.00009 0.00004 0.00013 0.00018 D12 -3.14103 0.00000 0.00008 0.00007 0.00014 -3.14089 D13 3.14053 0.00001 -0.00014 -0.00009 -0.00023 3.14031 D14 -0.00054 0.00000 -0.00016 -0.00007 -0.00022 -0.00076 D15 -0.02995 0.00000 0.00101 0.00027 0.00128 -0.02867 D16 -2.15908 -0.00001 0.00049 0.00008 0.00057 -2.15851 D17 2.10703 0.00001 0.00029 0.00012 0.00041 2.10744 D18 3.11500 0.00001 0.00975 0.00241 0.01216 3.12717 D19 0.98587 -0.00001 0.00924 0.00223 0.01146 0.99733 D20 -1.03121 0.00001 0.00904 0.00226 0.01130 -1.01991 D21 0.04486 -0.00001 -0.00172 -0.00045 -0.00217 0.04269 D22 -1.54466 0.00001 -0.00131 -0.00020 -0.00151 -1.54618 D23 1.59872 -0.00001 -0.00128 -0.00027 -0.00155 1.59717 D24 1.58952 -0.00001 -0.00113 -0.00019 -0.00132 1.58820 D25 0.00000 0.00001 -0.00072 0.00006 -0.00066 -0.00066 D26 -3.13980 -0.00001 -0.00070 -0.00001 -0.00070 -3.14050 D27 -1.55465 0.00002 -0.00108 -0.00008 -0.00116 -1.55582 D28 3.13901 0.00003 -0.00067 0.00017 -0.00050 3.13851 D29 -0.00079 0.00002 -0.00064 0.00010 -0.00054 -0.00133 D30 -2.82571 0.00000 -0.00034 -0.00021 -0.00055 -2.82626 D31 -0.69337 0.00001 -0.00056 -0.00022 -0.00077 -0.69414 D32 1.33101 -0.00001 -0.00035 -0.00025 -0.00060 1.33042 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.025694 0.001800 NO RMS Displacement 0.007376 0.001200 NO Predicted change in Energy=-8.072204D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944870 0.779657 -1.033745 2 6 0 -2.221396 0.410978 -0.904474 3 6 0 -2.757904 -0.424877 0.150770 4 6 0 -2.052835 -0.986143 1.135634 5 6 0 1.429681 -0.885449 1.973460 6 6 0 1.908117 -0.134557 0.990424 7 1 0 -0.965053 -0.865220 1.245235 8 1 0 -2.527794 -1.610638 1.903658 9 1 0 -3.850041 -0.586515 0.096029 10 1 0 -2.969155 0.751056 -1.644029 11 1 0 -0.155182 0.475358 -0.331614 12 1 0 -0.607722 1.417450 -1.861236 13 1 0 2.249053 -0.555119 0.034682 14 1 0 1.342073 -1.977682 1.896840 15 1 0 1.091392 -0.465184 2.930228 16 1 0 1.996725 0.957596 1.067257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334973 0.000000 3 C 2.478118 1.449149 0.000000 4 C 3.008628 2.478386 1.334952 0.000000 5 C 4.177841 4.826343 4.590228 3.583296 0.000000 6 C 3.615602 4.576147 4.749848 4.054063 1.326311 7 H 2.810654 2.797914 2.146175 1.099957 2.503092 8 H 4.104570 3.473674 2.128754 1.097926 4.023976 9 H 3.403356 2.156034 1.105390 2.114339 5.611557 10 H 2.114473 1.105323 2.156096 3.403532 5.925718 11 H 1.099633 2.145123 2.795940 2.808895 3.110780 12 H 1.097812 2.128926 3.473560 4.104490 4.915206 13 H 3.622748 4.669075 5.009995 4.461403 2.130575 14 H 4.628321 5.123609 4.719086 3.617732 1.098416 15 H 4.626994 5.142681 4.748062 3.657613 1.098393 16 H 3.619233 4.688183 5.035641 4.492409 2.130624 6 7 8 9 10 6 C 0.000000 7 H 2.975551 0.000000 8 H 4.763415 1.852385 0.000000 9 H 5.844707 3.117933 2.462659 0.000000 10 H 5.613594 3.869964 4.284680 2.364922 0.000000 11 H 2.525269 2.222497 3.870027 3.868131 3.117192 12 H 4.107327 3.871489 5.199079 4.284786 2.463256 13 H 1.098432 3.448489 5.236933 6.099483 5.635056 14 H 2.130518 2.642914 3.887241 5.668890 6.210512 15 H 2.130539 2.688531 3.932483 5.697822 6.236274 16 H 1.098431 3.482307 5.269409 6.124723 5.661598 11 12 13 14 15 11 H 0.000000 12 H 1.852586 0.000000 13 H 2.641287 3.955590 0.000000 14 H 3.636645 5.426947 2.512754 0.000000 15 H 3.616377 5.421202 3.119689 1.848886 0.000000 16 H 2.611532 3.945970 1.848834 3.119717 2.512886 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 0.941315 1.506488 -0.016539 2 6 0 1.995059 0.687240 0.008155 3 6 0 1.941236 -0.760883 -0.000610 4 6 0 0.829575 -1.500000 0.002975 5 6 0 -2.647196 -0.632881 -0.010247 6 6 0 -2.581078 0.691501 0.017005 7 1 0 -0.182589 -1.069504 0.013060 8 1 0 0.864671 -2.597346 -0.003573 9 1 0 2.929703 -1.255594 -0.009685 10 1 0 3.017064 1.107251 0.037066 11 1 0 -0.098706 1.150610 -0.046514 12 1 0 1.056787 2.598180 -0.008467 13 1 0 -2.540775 1.264346 0.953369 14 1 0 -2.665426 -1.244783 0.901761 15 1 0 -2.690348 -1.205558 -0.946541 16 1 0 -2.563848 1.303610 -0.894904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7625294 1.5473832 1.1868897 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 129.0157897917 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000404 0.000064 -0.000190 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) = 0.739944440005E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026861 0.000076119 -0.000071355 2 6 0.000046007 0.000087877 -0.000109376 3 6 -0.000122901 -0.000110494 0.000093464 4 6 -0.000044687 -0.000112213 0.000139434 5 6 0.000151806 -0.000003099 0.000051775 6 6 -0.000029868 0.000022543 -0.000043031 7 1 -0.000052362 0.000040106 -0.000045371 8 1 -0.000001886 0.000033289 -0.000041589 9 1 0.000018000 0.000003463 0.000013778 10 1 0.000005363 0.000016023 -0.000014713 11 1 0.000090708 -0.000053760 0.000034452 12 1 0.000001926 -0.000005415 0.000009061 13 1 -0.000028492 0.000028375 -0.000045542 14 1 -0.000012460 -0.000031132 0.000030876 15 1 -0.000072496 -0.000019854 0.000012610 16 1 0.000024481 0.000028174 -0.000014473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151806 RMS 0.000059223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247683 RMS 0.000041418 Search for a local minimum. Step number 22 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.30D-07 DEPred=-8.07D-08 R= 7.81D+00 Trust test= 7.81D+00 RLast= 3.62D-02 DXMaxT set to 2.39D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00027 0.00405 0.00644 0.00843 0.01456 Eigenvalues --- 0.01727 0.02095 0.02226 0.02957 0.03140 Eigenvalues --- 0.03272 0.03662 0.04779 0.06012 0.07699 Eigenvalues --- 0.08220 0.09281 0.09790 0.11469 0.12134 Eigenvalues --- 0.15886 0.16008 0.16076 0.16307 0.16767 Eigenvalues --- 0.20258 0.20954 0.23116 0.33611 0.35656 Eigenvalues --- 0.36740 0.36774 0.36784 0.36799 0.37203 Eigenvalues --- 0.37232 0.38188 0.39532 0.49869 0.67237 Eigenvalues --- 0.73509 1.37579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.50844000D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.29530 -1.05986 -1.73142 1.54013 -0.04415 Iteration 1 RMS(Cart)= 0.00900782 RMS(Int)= 0.00003896 Iteration 2 RMS(Cart)= 0.00006595 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52273 0.00007 0.00005 -0.00010 -0.00005 2.52268 R2 2.07800 0.00004 0.00001 0.00003 0.00003 2.07804 R3 2.07456 -0.00001 0.00009 -0.00007 0.00003 2.07459 R4 2.73850 0.00025 0.00011 0.00012 0.00023 2.73872 R5 2.08876 0.00001 -0.00004 0.00003 -0.00001 2.08875 R6 2.52269 0.00006 0.00003 -0.00002 0.00001 2.52271 R7 2.08888 -0.00002 -0.00014 0.00005 -0.00009 2.08880 R8 2.07862 0.00005 0.00001 0.00000 0.00002 2.07863 R9 2.07478 -0.00005 -0.00007 -0.00002 -0.00008 2.07469 R10 2.50637 0.00010 0.00001 0.00002 0.00003 2.50640 R11 4.73016 0.00010 0.00477 0.00008 0.00486 4.73502 R12 2.07571 0.00003 0.00002 0.00001 0.00003 2.07574 R13 2.07566 0.00003 0.00002 0.00001 0.00003 2.07569 R14 4.77207 -0.00007 -0.00123 -0.00124 -0.00247 4.76960 R15 2.07574 0.00002 0.00002 0.00000 0.00002 2.07576 R16 2.07573 0.00003 0.00001 0.00002 0.00003 2.07576 A1 2.15130 -0.00002 0.00042 -0.00016 0.00023 2.15152 A2 2.12598 0.00001 -0.00017 0.00007 -0.00009 2.12589 A3 2.00591 0.00000 -0.00024 0.00009 -0.00014 2.00577 A4 2.19422 0.00005 0.00006 0.00008 0.00010 2.19432 A5 2.09108 -0.00004 -0.00002 -0.00009 -0.00009 2.09099 A6 1.99788 0.00000 -0.00004 0.00001 -0.00001 1.99787 A7 2.19467 0.00001 -0.00029 0.00017 -0.00014 2.19453 A8 1.99771 0.00000 0.00007 -0.00004 0.00004 1.99775 A9 2.09080 -0.00002 0.00023 -0.00013 0.00010 2.09090 A10 2.15269 -0.00007 -0.00033 0.00001 -0.00032 2.15236 A11 2.12555 0.00001 0.00004 -0.00001 0.00004 2.12559 A12 2.00494 0.00006 0.00028 0.00000 0.00028 2.00523 A13 1.69603 0.00003 -0.00019 0.00009 -0.00010 1.69593 A14 2.14127 0.00002 0.00006 0.00002 0.00008 2.14135 A15 2.14134 0.00002 0.00008 0.00001 0.00009 2.14143 A16 1.48212 -0.00002 0.00065 0.00038 0.00103 1.48315 A17 1.52646 -0.00004 -0.00113 -0.00031 -0.00145 1.52501 A18 2.00057 -0.00003 -0.00015 -0.00003 -0.00016 2.00040 A19 1.80290 0.00003 0.00035 0.00019 0.00053 1.80344 A20 2.14135 0.00002 0.00002 0.00004 0.00006 2.14141 A21 2.14144 0.00001 0.00005 0.00000 0.00005 2.14148 A22 1.46114 -0.00003 -0.00107 -0.00026 -0.00133 1.45981 A23 1.43274 -0.00001 0.00031 0.00025 0.00057 1.43331 A24 2.00040 -0.00003 -0.00006 -0.00004 -0.00011 2.00029 A25 2.98572 0.00002 -0.00010 -0.00017 -0.00024 2.98548 A26 3.36818 -0.00001 -0.00065 -0.00063 -0.00129 3.36689 A27 3.12041 0.00001 -0.01507 -0.00199 -0.01707 3.10334 D1 0.00029 0.00000 0.00002 0.00003 0.00005 0.00034 D2 3.14067 0.00000 -0.00010 -0.00025 -0.00036 3.14031 D3 -3.14097 0.00000 -0.00005 0.00021 0.00017 -3.14080 D4 -0.00058 0.00000 -0.00017 -0.00007 -0.00024 -0.00082 D5 2.79510 0.00001 0.01358 0.00239 0.01597 2.81107 D6 -0.34681 0.00000 0.01364 0.00222 0.01586 -0.33095 D7 -0.03480 0.00000 -0.01002 -0.00140 -0.01142 -0.04622 D8 3.10819 0.00000 -0.00964 -0.00148 -0.01112 3.09707 D9 3.10794 0.00001 -0.00990 -0.00113 -0.01103 3.09691 D10 -0.03226 0.00000 -0.00952 -0.00121 -0.01073 -0.04299 D11 0.00018 0.00000 0.00012 0.00002 0.00013 0.00031 D12 -3.14089 0.00000 0.00016 -0.00005 0.00011 -3.14078 D13 3.14031 0.00001 -0.00028 0.00010 -0.00018 3.14013 D14 -0.00076 0.00000 -0.00024 0.00003 -0.00020 -0.00096 D15 -0.02867 0.00000 0.00135 0.00045 0.00179 -0.02688 D16 -2.15851 -0.00001 0.00053 0.00027 0.00078 -2.15773 D17 2.10744 0.00001 0.00050 0.00032 0.00082 2.10826 D18 3.12717 0.00000 0.01285 0.00204 0.01488 -3.14113 D19 0.99733 -0.00001 0.01204 0.00185 0.01388 1.01121 D20 -1.01991 0.00001 0.01200 0.00190 0.01392 -1.00599 D21 0.04269 -0.00001 -0.00236 -0.00049 -0.00285 0.03984 D22 -1.54618 0.00001 -0.00129 -0.00030 -0.00160 -1.54778 D23 1.59717 0.00000 -0.00175 -0.00006 -0.00182 1.59536 D24 1.58820 0.00000 -0.00170 0.00003 -0.00168 1.58652 D25 -0.00066 0.00001 -0.00063 0.00021 -0.00042 -0.00109 D26 -3.14050 0.00000 -0.00109 0.00045 -0.00064 -3.14114 D27 -1.55582 0.00002 -0.00090 -0.00017 -0.00107 -1.55688 D28 3.13851 0.00003 0.00017 0.00001 0.00018 3.13869 D29 -0.00133 0.00003 -0.00029 0.00026 -0.00003 -0.00137 D30 -2.82626 0.00000 -0.00060 -0.00042 -0.00102 -2.82728 D31 -0.69414 0.00001 -0.00080 -0.00042 -0.00123 -0.69537 D32 1.33042 -0.00001 -0.00070 -0.00046 -0.00117 1.32925 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.031290 0.001800 NO RMS Displacement 0.009003 0.001200 NO Predicted change in Energy=-2.583455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943403 0.774199 -1.036521 2 6 0 -2.220758 0.409139 -0.905481 3 6 0 -2.759560 -0.419626 0.154340 4 6 0 -2.054193 -0.986992 1.135498 5 6 0 1.431312 -0.887967 1.971422 6 6 0 1.907231 -0.128411 0.993812 7 1 0 -0.964520 -0.877121 1.237790 8 1 0 -2.530745 -1.605464 1.907337 9 1 0 -3.853589 -0.569957 0.106509 10 1 0 -2.967578 0.747115 -1.646937 11 1 0 -0.154367 0.472148 -0.332659 12 1 0 -0.604752 1.406713 -1.867462 13 1 0 2.253793 -0.541325 0.036744 14 1 0 1.351173 -1.980336 1.888574 15 1 0 1.087234 -0.475345 2.929467 16 1 0 1.987810 0.963938 1.076684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334944 0.000000 3 C 2.478265 1.449269 0.000000 4 C 3.008873 2.478411 1.334960 0.000000 5 C 4.177294 4.826662 4.591790 3.585711 0.000000 6 C 3.614287 4.575649 4.750627 4.055875 1.326328 7 H 2.810657 2.797536 2.146004 1.099965 2.505662 8 H 4.104723 3.473710 2.128747 1.097881 4.027010 9 H 3.403301 2.156128 1.105345 2.114370 5.613307 10 H 2.114386 1.105317 2.156190 3.403431 5.925896 11 H 1.099651 2.145243 2.796330 2.809612 3.110158 12 H 1.097825 2.128858 3.473671 4.104689 4.914076 13 H 3.620022 4.670415 5.016208 4.468179 2.130637 14 H 4.626956 5.125917 4.726680 3.626345 1.098433 15 H 4.627516 5.141201 4.743654 3.653584 1.098407 16 H 3.618514 4.684957 5.030158 4.488583 2.130680 6 7 8 9 10 6 C 0.000000 7 H 2.977759 0.000000 8 H 4.765695 1.852522 0.000000 9 H 5.845453 3.117831 2.462757 0.000000 10 H 5.612830 3.869371 4.284660 2.365220 0.000000 11 H 2.523962 2.223328 3.870559 3.868216 3.117224 12 H 4.105307 3.871423 5.199208 4.284708 2.463056 13 H 1.098445 3.451493 5.246267 6.107847 5.635386 14 H 2.130593 2.646325 3.900022 5.679302 6.212120 15 H 2.130615 2.689403 3.925773 5.691202 6.235333 16 H 1.098447 3.483060 5.263948 6.116863 5.658709 11 12 13 14 15 11 H 0.000000 12 H 1.852532 0.000000 13 H 2.638715 3.948687 0.000000 14 H 3.635273 5.422688 2.512916 0.000000 15 H 3.616737 5.423604 3.119785 1.848816 0.000000 16 H 2.610944 3.947837 1.848793 3.119811 2.513041 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 0.939728 1.506412 -0.012601 2 6 0 1.994343 0.688253 0.009301 3 6 0 1.942285 -0.760001 -0.005861 4 6 0 0.831566 -1.500459 0.006004 5 6 0 -2.647765 -0.633596 -0.005599 6 6 0 -2.581305 0.690985 0.009081 7 1 0 -0.180797 -1.070893 0.028815 8 1 0 0.867801 -2.597675 -0.006091 9 1 0 2.931180 -1.253362 -0.027538 10 1 0 3.015822 1.109366 0.040444 11 1 0 -0.099973 1.149742 -0.044886 12 1 0 1.054081 2.598191 0.000202 13 1 0 -2.544901 1.272948 0.939981 14 1 0 -2.669813 -1.236708 0.912183 15 1 0 -2.686849 -1.215422 -0.936432 16 1 0 -2.559666 1.294245 -0.908631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7617759 1.5470504 1.1866299 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 129.0108763822 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000495 0.000079 -0.000238 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739938472996E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063395 0.000076667 -0.000074789 2 6 -0.000013580 0.000025390 -0.000040501 3 6 -0.000054363 -0.000048628 0.000036079 4 6 -0.000024505 -0.000072761 0.000089884 5 6 0.000103205 0.000001450 0.000020219 6 6 -0.000041619 0.000011772 -0.000029127 7 1 -0.000049480 0.000031770 -0.000017239 8 1 -0.000000289 0.000016636 -0.000024611 9 1 -0.000001659 -0.000000464 0.000006053 10 1 -0.000006632 0.000011628 -0.000012217 11 1 0.000062672 -0.000053477 0.000037975 12 1 0.000001136 -0.000005091 0.000011052 13 1 -0.000029004 0.000022357 -0.000032745 14 1 0.000012179 -0.000020522 0.000028150 15 1 -0.000055710 -0.000013161 0.000003061 16 1 0.000034254 0.000016434 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103205 RMS 0.000039324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134748 RMS 0.000027618 Search for a local minimum. Step number 23 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.97D-07 DEPred=-2.58D-07 R= 2.31D+00 Trust test= 2.31D+00 RLast= 4.43D-02 DXMaxT set to 2.39D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00025 0.00403 0.00648 0.00846 0.01459 Eigenvalues --- 0.01730 0.02096 0.02231 0.02894 0.03033 Eigenvalues --- 0.03307 0.03623 0.04780 0.06003 0.07645 Eigenvalues --- 0.08217 0.09291 0.09598 0.11478 0.12077 Eigenvalues --- 0.15853 0.16006 0.16080 0.16301 0.16728 Eigenvalues --- 0.20434 0.20946 0.21420 0.33588 0.35709 Eigenvalues --- 0.36751 0.36774 0.36780 0.36845 0.37209 Eigenvalues --- 0.37233 0.38055 0.39368 0.47749 0.66372 Eigenvalues --- 0.72892 0.99124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.36330387D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78493 -0.87955 -0.89419 1.68758 -0.69877 Iteration 1 RMS(Cart)= 0.00364074 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52268 0.00009 0.00004 0.00005 0.00009 2.52277 R2 2.07804 0.00003 0.00006 0.00000 0.00007 2.07811 R3 2.07459 -0.00001 -0.00001 -0.00001 -0.00002 2.07457 R4 2.73872 0.00013 0.00025 -0.00005 0.00020 2.73892 R5 2.08875 0.00002 0.00002 0.00002 0.00004 2.08879 R6 2.52271 0.00005 0.00001 0.00004 0.00005 2.52276 R7 2.08880 0.00000 -0.00005 0.00003 -0.00002 2.08878 R8 2.07863 0.00003 0.00007 -0.00003 0.00003 2.07867 R9 2.07469 -0.00003 -0.00011 0.00001 -0.00010 2.07460 R10 2.50640 0.00006 0.00004 -0.00003 0.00001 2.50641 R11 4.73502 0.00007 0.00247 0.00108 0.00355 4.73856 R12 2.07574 0.00002 0.00005 -0.00001 0.00004 2.07578 R13 2.07569 0.00002 0.00004 0.00000 0.00003 2.07572 R14 4.76960 -0.00006 -0.00073 0.00027 -0.00045 4.76914 R15 2.07576 0.00001 0.00003 -0.00001 0.00002 2.07578 R16 2.07576 0.00002 0.00005 0.00000 0.00005 2.07581 A1 2.15152 -0.00002 0.00002 0.00003 0.00007 2.15160 A2 2.12589 0.00002 0.00001 0.00000 0.00001 2.12590 A3 2.00577 0.00001 -0.00004 -0.00004 -0.00008 2.00569 A4 2.19432 0.00003 0.00017 0.00006 0.00024 2.19457 A5 2.09099 -0.00002 -0.00012 -0.00001 -0.00014 2.09085 A6 1.99787 -0.00001 -0.00005 -0.00005 -0.00011 1.99777 A7 2.19453 0.00002 0.00001 0.00006 0.00008 2.19461 A8 1.99775 0.00000 -0.00001 -0.00005 -0.00007 1.99768 A9 2.09090 -0.00001 0.00001 -0.00002 -0.00001 2.09089 A10 2.15236 -0.00004 -0.00030 0.00003 -0.00027 2.15210 A11 2.12559 0.00001 -0.00001 0.00001 0.00000 2.12559 A12 2.00523 0.00003 0.00031 -0.00004 0.00027 2.00550 A13 1.69593 0.00002 0.00003 0.00003 0.00005 1.69598 A14 2.14135 0.00001 0.00012 0.00000 0.00012 2.14148 A15 2.14143 0.00001 0.00013 -0.00001 0.00012 2.14155 A16 1.48315 0.00000 0.00037 0.00030 0.00067 1.48381 A17 1.52501 -0.00003 -0.00091 -0.00021 -0.00112 1.52388 A18 2.00040 -0.00002 -0.00025 0.00000 -0.00025 2.00016 A19 1.80344 0.00002 0.00025 0.00008 0.00034 1.80378 A20 2.14141 0.00002 0.00013 0.00000 0.00014 2.14155 A21 2.14148 0.00000 0.00006 -0.00001 0.00005 2.14153 A22 1.45981 -0.00003 -0.00081 -0.00021 -0.00102 1.45879 A23 1.43331 0.00000 0.00028 0.00028 0.00055 1.43386 A24 2.00029 -0.00002 -0.00020 0.00001 -0.00019 2.00010 A25 2.98548 0.00001 0.00006 0.00001 0.00006 2.98554 A26 3.36689 -0.00002 -0.00054 -0.00030 -0.00084 3.36605 A27 3.10334 0.00002 -0.00629 0.00011 -0.00618 3.09716 D1 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00032 D2 3.14031 0.00000 -0.00028 0.00011 -0.00018 3.14014 D3 -3.14080 0.00000 0.00016 -0.00009 0.00006 -3.14074 D4 -0.00082 0.00000 -0.00012 0.00002 -0.00010 -0.00092 D5 2.81107 0.00000 0.00627 0.00087 0.00714 2.81821 D6 -0.33095 0.00000 0.00612 0.00095 0.00707 -0.32388 D7 -0.04622 0.00000 -0.00417 -0.00002 -0.00419 -0.05041 D8 3.09707 0.00000 -0.00421 0.00009 -0.00413 3.09294 D9 3.09691 0.00001 -0.00391 -0.00012 -0.00403 3.09288 D10 -0.04299 0.00000 -0.00395 -0.00002 -0.00397 -0.04696 D11 0.00031 0.00001 0.00004 0.00003 0.00007 0.00038 D12 -3.14078 0.00000 -0.00007 0.00009 0.00002 -3.14076 D13 3.14013 0.00001 0.00008 -0.00008 0.00000 3.14013 D14 -0.00096 0.00000 -0.00003 -0.00002 -0.00005 -0.00101 D15 -0.02688 0.00001 0.00078 0.00049 0.00127 -0.02561 D16 -2.15773 0.00000 0.00031 0.00043 0.00074 -2.15698 D17 2.10826 0.00001 0.00047 0.00046 0.00093 2.10919 D18 -3.14113 0.00000 0.00569 0.00036 0.00606 -3.13508 D19 1.01121 -0.00001 0.00522 0.00030 0.00553 1.01674 D20 -1.00599 0.00001 0.00539 0.00033 0.00571 -1.00028 D21 0.03984 -0.00001 -0.00118 -0.00039 -0.00156 0.03827 D22 -1.54778 0.00001 -0.00039 -0.00019 -0.00058 -1.54836 D23 1.59536 0.00001 -0.00067 0.00000 -0.00066 1.59469 D24 1.58652 0.00000 -0.00071 -0.00002 -0.00072 1.58580 D25 -0.00109 0.00002 0.00008 0.00018 0.00026 -0.00083 D26 -3.14114 0.00002 -0.00020 0.00037 0.00018 -3.14097 D27 -1.55688 0.00001 -0.00013 -0.00015 -0.00027 -1.55715 D28 3.13869 0.00003 0.00067 0.00005 0.00071 3.13940 D29 -0.00137 0.00003 0.00039 0.00024 0.00063 -0.00074 D30 -2.82728 0.00000 -0.00059 -0.00038 -0.00097 -2.82825 D31 -0.69537 0.00001 -0.00062 -0.00042 -0.00104 -0.69640 D32 1.32925 -0.00001 -0.00071 -0.00042 -0.00112 1.32812 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012228 0.001800 NO RMS Displacement 0.003640 0.001200 NO Predicted change in Energy=-1.065096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942798 0.772003 -1.037808 2 6 0 -2.220520 0.408369 -0.905903 3 6 0 -2.760381 -0.417604 0.155702 4 6 0 -2.055230 -0.987323 1.135689 5 6 0 1.432431 -0.889053 1.970615 6 6 0 1.907152 -0.125886 0.995227 7 1 0 -0.964876 -0.881690 1.235348 8 1 0 -2.532643 -1.603344 1.908881 9 1 0 -3.855104 -0.563486 0.110309 10 1 0 -2.967002 0.745588 -1.648075 11 1 0 -0.153924 0.470836 -0.333328 12 1 0 -0.603621 1.402420 -1.870115 13 1 0 2.255645 -0.535441 0.037403 14 1 0 1.355429 -1.981478 1.885290 15 1 0 1.085815 -0.479704 2.929170 16 1 0 1.984713 0.966505 1.080713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334991 0.000000 3 C 2.478556 1.449375 0.000000 4 C 3.009455 2.478583 1.334987 0.000000 5 C 4.177490 4.827184 4.593021 3.587553 0.000000 6 C 3.614090 4.575740 4.751396 4.057373 1.326335 7 H 2.811125 2.797472 2.145892 1.099983 2.507539 8 H 4.105223 3.473819 2.128727 1.097830 4.029372 9 H 3.403414 2.156166 1.105333 2.114376 5.614691 10 H 2.114362 1.105338 2.156228 3.403476 5.926380 11 H 1.099688 2.145358 2.796801 2.810552 3.110301 12 H 1.097817 2.128897 3.473908 4.105227 4.914016 13 H 3.618774 4.670830 5.018804 4.471473 2.130734 14 H 4.626878 5.127332 4.730440 3.630818 1.098455 15 H 4.628061 5.140847 4.742278 3.652453 1.098426 16 H 3.618878 4.684243 5.028650 4.487939 2.130735 6 7 8 9 10 6 C 0.000000 7 H 2.979503 0.000000 8 H 4.767539 1.852653 0.000000 9 H 5.846209 3.117753 2.462736 0.000000 10 H 5.612832 3.869195 4.284633 2.365230 0.000000 11 H 2.523721 2.224346 3.871437 3.868510 3.117283 12 H 4.104860 3.871894 5.199668 4.284741 2.462986 13 H 1.098457 3.453508 5.250767 6.111248 5.635416 14 H 2.130688 2.648730 3.906488 5.684269 6.213289 15 H 2.130709 2.689974 3.923875 5.689084 6.235209 16 H 1.098472 3.484223 5.262745 6.114410 5.658141 11 12 13 14 15 11 H 0.000000 12 H 1.852509 0.000000 13 H 2.637434 3.945799 0.000000 14 H 3.635142 5.421412 2.513185 0.000000 15 H 3.617233 5.424916 3.119924 1.848703 0.000000 16 H 2.611315 3.949288 1.848713 3.119927 2.513231 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 0.939027 1.506602 -0.010989 2 6 0 1.994027 0.688833 0.009753 3 6 0 1.942947 -0.759534 -0.007863 4 6 0 0.832853 -1.500925 0.007050 5 6 0 -2.648356 -0.633970 -0.003588 6 6 0 -2.581710 0.690657 0.005829 7 1 0 -0.179657 -1.071942 0.034609 8 1 0 0.869920 -2.598037 -0.007187 9 1 0 2.932126 -1.252065 -0.034307 10 1 0 3.015284 1.110482 0.041670 11 1 0 -0.100573 1.149603 -0.044111 12 1 0 1.052900 2.598400 0.003626 13 1 0 -2.546503 1.276511 0.934346 14 1 0 -2.672021 -1.233475 0.916540 15 1 0 -2.685584 -1.219708 -0.932062 16 1 0 -2.558620 1.290252 -0.914276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7604272 1.5465810 1.1862684 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 129.0030975804 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 0.000030 -0.000134 Ang= 0.03 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) = 0.739935663654E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002956 0.000026953 -0.000021859 2 6 0.000012265 -0.000000380 0.000003733 3 6 0.000012370 -0.000001475 -0.000003504 4 6 -0.000004814 -0.000008066 0.000006582 5 6 0.000061173 -0.000006126 0.000005477 6 6 -0.000044652 0.000019682 -0.000022199 7 1 -0.000055065 0.000020283 0.000001001 8 1 -0.000000733 -0.000001174 -0.000003326 9 1 -0.000006731 -0.000002336 0.000000734 10 1 -0.000001980 0.000004752 -0.000002481 11 1 0.000033913 -0.000052182 0.000029053 12 1 -0.000004037 -0.000002604 0.000006047 13 1 -0.000020731 0.000008342 -0.000012956 14 1 0.000019925 -0.000005404 0.000012244 15 1 -0.000025952 -0.000002415 -0.000004762 16 1 0.000022094 0.000002149 0.000006217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061173 RMS 0.000019977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051313 RMS 0.000010881 Search for a local minimum. Step number 24 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.81D-07 DEPred=-1.07D-07 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.83D-02 DXMaxT set to 2.39D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00025 0.00384 0.00648 0.00833 0.01463 Eigenvalues --- 0.01734 0.02102 0.02241 0.02730 0.03005 Eigenvalues --- 0.03340 0.03525 0.04462 0.04781 0.07571 Eigenvalues --- 0.08679 0.09280 0.09447 0.11440 0.11994 Eigenvalues --- 0.15805 0.15977 0.16081 0.16209 0.16375 Eigenvalues --- 0.17644 0.20433 0.21140 0.33532 0.35662 Eigenvalues --- 0.36768 0.36774 0.36776 0.37002 0.37213 Eigenvalues --- 0.37234 0.37670 0.39292 0.46743 0.67273 Eigenvalues --- 0.72290 0.92891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.99770762D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90150 -0.89693 -0.36322 0.67720 -0.31856 Iteration 1 RMS(Cart)= 0.00227603 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 -0.00001 0.00003 -0.00003 0.00001 2.52278 R2 2.07811 0.00001 0.00005 0.00000 0.00005 2.07816 R3 2.07457 -0.00001 -0.00003 0.00000 -0.00003 2.07454 R4 2.73892 0.00001 0.00015 -0.00004 0.00011 2.73903 R5 2.08879 0.00000 0.00004 -0.00001 0.00003 2.08882 R6 2.52276 0.00000 0.00005 -0.00003 0.00002 2.52278 R7 2.08878 0.00001 0.00001 0.00000 0.00001 2.08878 R8 2.07867 0.00000 0.00001 0.00001 0.00002 2.07869 R9 2.07460 0.00000 -0.00006 0.00001 -0.00005 2.07454 R10 2.50641 0.00001 0.00000 0.00001 0.00001 2.50642 R11 4.73856 0.00005 0.00235 0.00046 0.00281 4.74137 R12 2.07578 0.00000 0.00003 0.00000 0.00003 2.07581 R13 2.07572 0.00000 0.00002 0.00000 0.00003 2.07575 R14 4.76914 -0.00005 -0.00027 -0.00043 -0.00070 4.76845 R15 2.07578 0.00000 0.00001 0.00000 0.00002 2.07580 R16 2.07581 0.00000 0.00003 0.00000 0.00004 2.07585 A1 2.15160 -0.00001 0.00000 -0.00002 -0.00002 2.15158 A2 2.12590 0.00000 0.00003 -0.00001 0.00002 2.12591 A3 2.00569 0.00000 -0.00003 0.00003 0.00000 2.00569 A4 2.19457 0.00001 0.00019 -0.00004 0.00015 2.19472 A5 2.09085 -0.00001 -0.00012 0.00002 -0.00010 2.09075 A6 1.99777 0.00000 -0.00007 0.00002 -0.00006 1.99771 A7 2.19461 0.00001 0.00012 -0.00003 0.00010 2.19471 A8 1.99768 0.00000 -0.00007 0.00002 -0.00005 1.99763 A9 2.09089 0.00000 -0.00005 0.00001 -0.00005 2.09084 A10 2.15210 -0.00001 -0.00016 0.00001 -0.00014 2.15195 A11 2.12559 0.00000 0.00000 -0.00002 -0.00002 2.12557 A12 2.00550 0.00001 0.00016 0.00000 0.00016 2.00566 A13 1.69598 0.00000 0.00007 -0.00009 -0.00002 1.69596 A14 2.14148 0.00000 0.00009 0.00001 0.00009 2.14157 A15 2.14155 0.00000 0.00008 0.00001 0.00009 2.14165 A16 1.48381 0.00001 0.00052 0.00032 0.00084 1.48465 A17 1.52388 -0.00001 -0.00078 -0.00028 -0.00106 1.52282 A18 2.00016 0.00000 -0.00017 -0.00002 -0.00018 1.99997 A19 1.80378 0.00001 0.00025 0.00004 0.00029 1.80407 A20 2.14155 0.00001 0.00011 0.00001 0.00012 2.14167 A21 2.14153 0.00000 0.00003 0.00000 0.00003 2.14156 A22 1.45879 -0.00001 -0.00070 -0.00032 -0.00102 1.45777 A23 1.43386 0.00000 0.00045 0.00020 0.00066 1.43452 A24 2.00010 -0.00001 -0.00013 -0.00001 -0.00015 1.99996 A25 2.98554 -0.00002 0.00004 -0.00024 -0.00021 2.98533 A26 3.36605 -0.00002 -0.00068 -0.00012 -0.00079 3.36525 A27 3.09716 0.00002 -0.00322 0.00042 -0.00280 3.09436 D1 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00032 D2 3.14014 0.00000 -0.00010 -0.00002 -0.00012 3.14002 D3 -3.14074 0.00000 0.00003 0.00003 0.00006 -3.14068 D4 -0.00092 0.00000 -0.00006 0.00001 -0.00005 -0.00097 D5 2.81821 0.00000 0.00428 0.00103 0.00531 2.82352 D6 -0.32388 0.00000 0.00424 0.00100 0.00524 -0.31864 D7 -0.05041 0.00000 -0.00222 0.00013 -0.00209 -0.05250 D8 3.09294 0.00000 -0.00219 0.00011 -0.00208 3.09086 D9 3.09288 0.00000 -0.00214 0.00015 -0.00199 3.09090 D10 -0.04696 0.00000 -0.00210 0.00013 -0.00197 -0.04893 D11 0.00038 0.00001 0.00004 0.00000 0.00005 0.00042 D12 -3.14076 0.00000 0.00003 -0.00001 0.00002 -3.14074 D13 3.14013 0.00001 0.00000 0.00003 0.00003 3.14016 D14 -0.00101 0.00000 -0.00001 0.00002 0.00001 -0.00100 D15 -0.02561 0.00001 0.00093 0.00074 0.00168 -0.02393 D16 -2.15698 0.00000 0.00060 0.00069 0.00129 -2.15569 D17 2.10919 0.00001 0.00075 0.00072 0.00147 2.11065 D18 -3.13508 0.00000 0.00342 0.00042 0.00384 -3.13123 D19 1.01674 -0.00001 0.00309 0.00037 0.00346 1.02019 D20 -1.00028 0.00000 0.00324 0.00040 0.00363 -0.99665 D21 0.03827 -0.00001 -0.00103 -0.00050 -0.00153 0.03674 D22 -1.54836 0.00000 -0.00037 -0.00014 -0.00051 -1.54886 D23 1.59469 0.00000 -0.00032 -0.00023 -0.00054 1.59415 D24 1.58580 0.00000 -0.00036 -0.00018 -0.00054 1.58526 D25 -0.00083 0.00001 0.00030 0.00018 0.00049 -0.00034 D26 -3.14097 0.00001 0.00035 0.00010 0.00045 -3.14052 D27 -1.55715 0.00001 -0.00016 -0.00010 -0.00026 -1.55741 D28 3.13940 0.00002 0.00051 0.00026 0.00077 3.14017 D29 -0.00074 0.00002 0.00056 0.00017 0.00073 -0.00001 D30 -2.82825 0.00000 -0.00076 -0.00056 -0.00132 -2.82958 D31 -0.69640 0.00000 -0.00079 -0.00062 -0.00141 -0.69781 D32 1.32812 0.00000 -0.00087 -0.00060 -0.00148 1.32665 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007518 0.001800 NO RMS Displacement 0.002276 0.001200 NO Predicted change in Energy=-1.035153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942342 0.770521 -1.038534 2 6 0 -2.220293 0.407827 -0.906204 3 6 0 -2.760919 -0.416433 0.156420 4 6 0 -2.056136 -0.987264 1.136038 5 6 0 1.433358 -0.889848 1.969988 6 6 0 1.907052 -0.124237 0.996009 7 1 0 -0.965443 -0.883935 1.234514 8 1 0 -2.534225 -1.601806 1.909949 9 1 0 -3.856012 -0.559889 0.112164 10 1 0 -2.966493 0.744657 -1.648861 11 1 0 -0.153674 0.469802 -0.333591 12 1 0 -0.602749 1.399670 -1.871610 13 1 0 2.256398 -0.531463 0.037494 14 1 0 1.358473 -1.982305 1.883013 15 1 0 1.085240 -0.482733 2.928967 16 1 0 1.982853 0.968149 1.083363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334996 0.000000 3 C 2.478708 1.449431 0.000000 4 C 3.009835 2.478705 1.334997 0.000000 5 C 4.177557 4.827588 4.594030 3.589086 0.000000 6 C 3.613725 4.575641 4.751867 4.058484 1.326341 7 H 2.811496 2.797494 2.145828 1.099994 2.509025 8 H 4.105554 3.473888 2.128700 1.097802 4.031402 9 H 3.403464 2.156183 1.105336 2.114360 5.615854 10 H 2.114321 1.105354 2.156254 3.403522 5.926750 11 H 1.099716 2.145377 2.797007 2.811088 3.110272 12 H 1.097801 2.128899 3.474022 4.105574 4.913807 13 H 3.617311 4.670502 5.020044 4.473534 2.130813 14 H 4.626796 5.128356 4.733124 3.634231 1.098470 15 H 4.628477 5.140835 4.741766 3.652039 1.098440 16 H 3.619154 4.683885 5.027889 4.487745 2.130774 6 7 8 9 10 6 C 0.000000 7 H 2.980815 0.000000 8 H 4.769008 1.852735 0.000000 9 H 5.846699 3.117702 2.462670 0.000000 10 H 5.612643 3.869156 4.284609 2.365226 0.000000 11 H 2.523353 2.224978 3.871957 3.868626 3.117280 12 H 4.104222 3.872262 5.199966 4.284735 2.462914 13 H 1.098465 3.455048 5.253740 6.112932 5.634791 14 H 2.130759 2.650953 3.911342 5.687708 6.214160 15 H 2.130779 2.690248 3.923167 5.688260 6.235345 16 H 1.098491 3.485041 5.262310 6.113139 5.657829 11 12 13 14 15 11 H 0.000000 12 H 1.852519 0.000000 13 H 2.636035 3.943181 0.000000 14 H 3.634935 5.420456 2.513395 0.000000 15 H 3.617528 5.425706 3.120032 1.848619 0.000000 16 H 2.611677 3.950116 1.848649 3.120011 2.513368 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 0.938392 1.506682 -0.010018 2 6 0 1.993731 0.689326 0.010073 3 6 0 1.943471 -0.759109 -0.008931 4 6 0 0.833913 -1.501290 0.007396 5 6 0 -2.648857 -0.634246 -0.002111 6 6 0 -2.581905 0.690391 0.003734 7 1 0 -0.178787 -1.072888 0.037341 8 1 0 0.871731 -2.598331 -0.008026 9 1 0 2.932917 -1.250974 -0.037809 10 1 0 3.014786 1.111473 0.042415 11 1 0 -0.101077 1.149259 -0.043622 12 1 0 1.051792 2.598499 0.005600 13 1 0 -2.547044 1.278874 0.930609 14 1 0 -2.673599 -1.231308 0.919594 15 1 0 -2.685030 -1.222630 -0.928969 16 1 0 -2.558155 1.287509 -0.917986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7595432 1.5462538 1.1860207 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 128.9979527929 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 0.000015 -0.000110 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) = 0.739933772333E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004277 0.000000443 0.000018228 2 6 -0.000002995 -0.000018477 0.000027741 3 6 0.000034829 0.000025025 -0.000029039 4 6 0.000014992 0.000027941 -0.000037940 5 6 0.000033402 -0.000011687 -0.000004754 6 6 -0.000045487 0.000026842 -0.000014492 7 1 -0.000057938 0.000012856 0.000011054 8 1 0.000000311 -0.000011293 0.000009989 9 1 -0.000005215 -0.000002720 -0.000003685 10 1 -0.000000291 -0.000001718 0.000004766 11 1 0.000019587 -0.000048370 0.000018474 12 1 -0.000002563 0.000001581 -0.000001293 13 1 -0.000008790 -0.000003901 0.000003861 14 1 0.000017458 0.000006178 -0.000002836 15 1 0.000001133 0.000005228 -0.000008763 16 1 0.000005845 -0.000007928 0.000008688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057938 RMS 0.000019701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063669 RMS 0.000013501 Search for a local minimum. Step number 25 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.89D-07 DEPred=-1.04D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.22D-02 DXMaxT set to 2.39D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00023 0.00305 0.00560 0.00740 0.01463 Eigenvalues --- 0.01727 0.01920 0.02102 0.02880 0.03013 Eigenvalues --- 0.03296 0.03340 0.03939 0.04779 0.07555 Eigenvalues --- 0.08583 0.09253 0.09632 0.11425 0.12061 Eigenvalues --- 0.15349 0.15888 0.16031 0.16096 0.16328 Eigenvalues --- 0.17310 0.21129 0.21217 0.33701 0.35651 Eigenvalues --- 0.36769 0.36774 0.36782 0.37026 0.37215 Eigenvalues --- 0.37234 0.38047 0.39456 0.48477 0.68413 Eigenvalues --- 0.72855 1.02973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.89766737D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.46530 -3.20005 0.24604 0.87643 -0.38771 Iteration 1 RMS(Cart)= 0.00200034 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52278 -0.00003 0.00000 0.00001 0.00001 2.52279 R2 2.07816 -0.00001 0.00006 -0.00002 0.00004 2.07820 R3 2.07454 0.00000 -0.00004 0.00001 -0.00003 2.07451 R4 2.73903 -0.00006 -0.00003 0.00004 0.00001 2.73904 R5 2.08882 0.00000 0.00004 -0.00001 0.00003 2.08885 R6 2.52278 -0.00002 -0.00001 0.00003 0.00002 2.52279 R7 2.08878 0.00001 0.00005 -0.00001 0.00004 2.08882 R8 2.07869 -0.00002 0.00001 -0.00003 -0.00002 2.07867 R9 2.07454 0.00001 -0.00002 0.00000 -0.00002 2.07453 R10 2.50642 -0.00003 0.00000 -0.00002 -0.00002 2.50640 R11 4.74137 0.00004 0.00314 0.00034 0.00349 4.74486 R12 2.07581 -0.00001 0.00002 0.00000 0.00002 2.07582 R13 2.07575 -0.00001 0.00002 0.00000 0.00002 2.07577 R14 4.76845 -0.00005 -0.00107 -0.00078 -0.00185 4.76660 R15 2.07580 0.00000 0.00001 0.00000 0.00001 2.07581 R16 2.07585 -0.00001 0.00003 0.00000 0.00003 2.07588 A1 2.15158 0.00001 -0.00010 0.00003 -0.00007 2.15151 A2 2.12591 -0.00001 0.00004 -0.00001 0.00003 2.12594 A3 2.00569 0.00000 0.00006 -0.00002 0.00004 2.00573 A4 2.19472 -0.00001 0.00012 -0.00001 0.00011 2.19483 A5 2.09075 0.00001 -0.00006 0.00000 -0.00006 2.09069 A6 1.99771 0.00000 -0.00006 0.00001 -0.00005 1.99766 A7 2.19471 -0.00001 0.00016 -0.00002 0.00014 2.19485 A8 1.99763 0.00000 -0.00007 0.00001 -0.00006 1.99757 A9 2.09084 0.00000 -0.00009 0.00001 -0.00008 2.09077 A10 2.15195 0.00001 -0.00002 0.00000 -0.00002 2.15193 A11 2.12557 0.00000 -0.00005 0.00002 -0.00003 2.12554 A12 2.00566 -0.00001 0.00007 -0.00002 0.00005 2.00571 A13 1.69596 -0.00001 -0.00011 -0.00001 -0.00012 1.69584 A14 2.14157 0.00000 0.00008 -0.00002 0.00006 2.14163 A15 2.14165 -0.00001 0.00008 -0.00002 0.00006 2.14171 A16 1.48465 0.00001 0.00138 0.00032 0.00170 1.48635 A17 1.52282 0.00000 -0.00138 -0.00032 -0.00169 1.52113 A18 1.99997 0.00001 -0.00016 0.00004 -0.00013 1.99985 A19 1.80407 0.00000 0.00033 0.00005 0.00038 1.80445 A20 2.14167 0.00000 0.00012 -0.00002 0.00010 2.14177 A21 2.14156 0.00000 0.00001 -0.00001 0.00000 2.14156 A22 1.45777 0.00000 -0.00139 -0.00029 -0.00168 1.45609 A23 1.43452 0.00001 0.00107 0.00022 0.00129 1.43581 A24 1.99996 0.00001 -0.00013 0.00003 -0.00010 1.99985 A25 2.98533 -0.00003 -0.00057 -0.00018 -0.00075 2.98458 A26 3.36525 -0.00001 -0.00104 -0.00022 -0.00126 3.36399 A27 3.09436 0.00002 0.00046 0.00103 0.00149 3.09585 D1 0.00032 0.00000 -0.00002 0.00000 -0.00001 0.00031 D2 3.14002 0.00000 -0.00008 0.00005 -0.00003 3.13999 D3 -3.14068 0.00000 0.00007 -0.00004 0.00002 -3.14065 D4 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D5 2.82352 0.00000 0.00497 0.00111 0.00609 2.82960 D6 -0.31864 0.00000 0.00490 0.00116 0.00605 -0.31258 D7 -0.05250 0.00000 -0.00020 0.00049 0.00029 -0.05221 D8 3.09086 0.00001 -0.00023 0.00048 0.00026 3.09112 D9 3.09090 0.00000 -0.00014 0.00045 0.00031 3.09121 D10 -0.04893 0.00000 -0.00016 0.00044 0.00028 -0.04865 D11 0.00042 0.00001 0.00005 -0.00002 0.00003 0.00045 D12 -3.14074 0.00000 0.00003 -0.00001 0.00002 -3.14072 D13 3.14016 0.00000 0.00008 -0.00002 0.00006 3.14022 D14 -0.00100 0.00000 0.00006 -0.00001 0.00005 -0.00095 D15 -0.02393 0.00001 0.00282 0.00116 0.00398 -0.01995 D16 -2.15569 0.00001 0.00247 0.00116 0.00363 -2.15206 D17 2.11065 0.00001 0.00269 0.00114 0.00382 2.11448 D18 -3.13123 0.00000 0.00247 0.00035 0.00282 -3.12841 D19 1.02019 0.00000 0.00212 0.00035 0.00247 1.02266 D20 -0.99665 -0.00001 0.00234 0.00032 0.00267 -0.99398 D21 0.03674 -0.00001 -0.00207 -0.00075 -0.00282 0.03392 D22 -1.54886 0.00000 -0.00063 -0.00043 -0.00105 -1.54992 D23 1.59415 0.00000 -0.00057 -0.00045 -0.00102 1.59313 D24 1.58526 0.00000 -0.00049 -0.00038 -0.00087 1.58439 D25 -0.00034 0.00001 0.00096 -0.00006 0.00090 0.00056 D26 -3.14052 0.00001 0.00102 -0.00008 0.00094 -3.13958 D27 -1.55741 0.00000 -0.00036 -0.00036 -0.00073 -1.55814 D28 3.14017 0.00000 0.00108 -0.00004 0.00104 3.14121 D29 -0.00001 0.00000 0.00114 -0.00006 0.00108 0.00107 D30 -2.82958 0.00000 -0.00226 -0.00068 -0.00294 -2.83251 D31 -0.69781 0.00000 -0.00242 -0.00076 -0.00318 -0.70099 D32 1.32665 0.00000 -0.00247 -0.00071 -0.00319 1.32346 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006793 0.001800 NO RMS Displacement 0.002000 0.001200 NO Predicted change in Energy=-1.822476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941751 0.769170 -1.038735 2 6 0 -2.219940 0.407268 -0.906488 3 6 0 -2.761440 -0.415945 0.156513 4 6 0 -2.057538 -0.986355 1.137020 5 6 0 1.434607 -0.890762 1.969116 6 6 0 1.906857 -0.122879 0.996238 7 1 0 -0.966872 -0.883428 1.236095 8 1 0 -2.536425 -1.600078 1.911074 9 1 0 -3.856593 -0.558945 0.111769 10 1 0 -2.965728 0.744041 -1.649611 11 1 0 -0.153474 0.468475 -0.333313 12 1 0 -0.601572 1.397558 -1.872124 13 1 0 2.255912 -0.527869 0.036666 14 1 0 1.361435 -1.983214 1.880518 15 1 0 1.085895 -0.485751 2.928781 16 1 0 1.981717 0.969424 1.085601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335002 0.000000 3 C 2.478787 1.449439 0.000000 4 C 3.010109 2.478806 1.335005 0.000000 5 C 4.177274 4.828011 4.595410 3.591183 0.000000 6 C 3.612677 4.575136 4.752265 4.059783 1.326331 7 H 2.811862 2.797631 2.145813 1.099983 2.510870 8 H 4.105812 3.473939 2.128682 1.097793 4.034302 9 H 3.403506 2.156165 1.105355 2.114336 5.617529 10 H 2.114304 1.105372 2.156243 3.403585 5.927116 11 H 1.099736 2.145357 2.797072 2.811381 3.109775 12 H 1.097784 2.128906 3.474074 4.105828 4.912998 13 H 3.614394 4.668755 5.020031 4.475136 2.130868 14 H 4.626265 5.129138 4.735676 3.638117 1.098478 15 H 4.628970 5.141529 4.742608 3.652696 1.098449 16 H 3.619333 4.683841 5.027922 4.488129 2.130779 6 7 8 9 10 6 C 0.000000 7 H 2.982328 0.000000 8 H 4.770932 1.852750 0.000000 9 H 5.847204 3.117673 2.462580 0.000000 10 H 5.611965 3.869287 4.284585 2.365137 0.000000 11 H 2.522374 2.225376 3.872291 3.868692 3.117266 12 H 4.102615 3.872643 5.200198 4.284728 2.462890 13 H 1.098470 3.457078 5.256380 6.113045 5.632655 14 H 2.130794 2.654397 3.916764 5.690768 6.214827 15 H 2.130815 2.690202 3.924112 5.689385 6.236161 16 H 1.098506 3.485669 5.262828 6.113111 5.657685 11 12 13 14 15 11 H 0.000000 12 H 1.852546 0.000000 13 H 2.633387 3.939030 0.000000 14 H 3.634113 5.418980 2.513545 0.000000 15 H 3.617712 5.426148 3.120103 1.848559 0.000000 16 H 2.612147 3.950294 1.848603 3.120050 2.513432 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 0.937230 1.506626 -0.009486 2 6 0 1.993214 0.690089 0.010394 3 6 0 1.944248 -0.758391 -0.009074 4 6 0 0.835439 -1.501719 0.006640 5 6 0 -2.649487 -0.634636 -0.000391 6 6 0 -2.581915 0.689971 0.002099 7 1 0 -0.177691 -1.074347 0.036345 8 1 0 0.874423 -2.598707 -0.009095 9 1 0 2.934186 -1.249317 -0.037799 10 1 0 3.013927 1.113097 0.042904 11 1 0 -0.101948 1.148315 -0.043265 12 1 0 1.049737 2.598512 0.006466 13 1 0 -2.546315 1.280859 0.927421 14 1 0 -2.674887 -1.229392 0.922796 15 1 0 -2.685433 -1.225438 -0.925729 16 1 0 -2.558374 1.284776 -0.921139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7589115 1.5459464 1.1857974 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 128.9936844852 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 0.000000 -0.000168 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) = 0.739930066288E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015049 -0.000020320 0.000049836 2 6 -0.000006162 -0.000015420 0.000025825 3 6 0.000029755 0.000025418 -0.000028693 4 6 0.000020259 0.000046649 -0.000061347 5 6 0.000006107 -0.000027615 0.000000930 6 6 -0.000033546 0.000045027 -0.000017022 7 1 -0.000046483 0.000010443 0.000012762 8 1 0.000001107 -0.000014212 0.000015388 9 1 0.000003681 -0.000002151 -0.000005353 10 1 0.000004500 -0.000006260 0.000010654 11 1 0.000012774 -0.000043041 0.000007737 12 1 0.000000090 0.000005750 -0.000008504 13 1 0.000012089 -0.000015189 0.000019618 14 1 -0.000000442 0.000014525 -0.000018882 15 1 0.000030921 0.000009341 -0.000005849 16 1 -0.000019603 -0.000012943 0.000002899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061347 RMS 0.000022937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086307 RMS 0.000017455 Search for a local minimum. Step number 26 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.71D-07 DEPred=-1.82D-08 R= 2.03D+01 Trust test= 2.03D+01 RLast= 1.46D-02 DXMaxT set to 2.39D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00023 0.00110 0.00474 0.00712 0.01460 Eigenvalues --- 0.01703 0.01797 0.02100 0.02998 0.03200 Eigenvalues --- 0.03302 0.03615 0.04330 0.04779 0.07544 Eigenvalues --- 0.08169 0.09249 0.09728 0.11457 0.12145 Eigenvalues --- 0.14869 0.15880 0.16024 0.16095 0.16328 Eigenvalues --- 0.17264 0.21116 0.22176 0.33726 0.35689 Eigenvalues --- 0.36769 0.36774 0.36785 0.37086 0.37218 Eigenvalues --- 0.37235 0.38281 0.39660 0.48358 0.68636 Eigenvalues --- 0.73272 1.01296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.08594078D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.11080 -5.82507 2.89665 0.11332 -0.29570 Iteration 1 RMS(Cart)= 0.00414923 RMS(Int)= 0.00003643 Iteration 2 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52279 -0.00004 0.00001 -0.00003 -0.00002 2.52277 R2 2.07820 -0.00002 -0.00001 0.00006 0.00005 2.07825 R3 2.07451 0.00001 -0.00002 -0.00001 -0.00003 2.07448 R4 2.73904 -0.00009 -0.00014 0.00007 -0.00007 2.73897 R5 2.08885 -0.00001 0.00002 -0.00001 0.00001 2.08886 R6 2.52279 -0.00003 0.00001 -0.00002 -0.00001 2.52278 R7 2.08882 0.00000 0.00007 -0.00003 0.00004 2.08886 R8 2.07867 -0.00002 -0.00011 0.00006 -0.00005 2.07862 R9 2.07453 0.00002 0.00005 -0.00003 0.00003 2.07455 R10 2.50640 -0.00003 -0.00007 0.00007 0.00000 2.50640 R11 4.74486 0.00002 0.00531 0.00021 0.00553 4.75038 R12 2.07582 -0.00001 -0.00001 0.00000 -0.00001 2.07582 R13 2.07577 -0.00001 0.00000 0.00000 0.00000 2.07577 R14 4.76660 -0.00004 -0.00468 -0.00126 -0.00595 4.76065 R15 2.07581 -0.00001 0.00000 0.00000 0.00000 2.07581 R16 2.07588 -0.00001 0.00001 0.00000 0.00001 2.07589 A1 2.15151 0.00002 -0.00010 0.00002 -0.00010 2.15140 A2 2.12594 -0.00001 0.00002 -0.00001 0.00002 2.12596 A3 2.00573 -0.00001 0.00008 -0.00001 0.00008 2.00582 A4 2.19483 -0.00002 -0.00001 0.00003 0.00001 2.19483 A5 2.09069 0.00002 0.00002 -0.00004 -0.00001 2.09069 A6 1.99766 0.00001 -0.00001 0.00001 0.00000 1.99766 A7 2.19485 -0.00002 0.00013 -0.00001 0.00011 2.19496 A8 1.99757 0.00001 -0.00004 0.00001 -0.00002 1.99754 A9 2.09077 0.00001 -0.00009 0.00000 -0.00009 2.09068 A10 2.15193 0.00002 0.00017 -0.00008 0.00009 2.15202 A11 2.12554 0.00000 -0.00003 0.00001 -0.00002 2.12552 A12 2.00571 -0.00002 -0.00014 0.00007 -0.00007 2.00564 A13 1.69584 -0.00002 -0.00035 -0.00002 -0.00038 1.69546 A14 2.14163 0.00000 -0.00001 0.00001 0.00000 2.14163 A15 2.14171 -0.00001 -0.00001 0.00001 0.00001 2.14172 A16 1.48635 0.00001 0.00344 0.00039 0.00385 1.49019 A17 1.52113 0.00002 -0.00302 -0.00044 -0.00346 1.51766 A18 1.99985 0.00002 0.00001 -0.00003 -0.00001 1.99984 A19 1.80445 -0.00001 0.00063 0.00004 0.00065 1.80509 A20 2.14177 -0.00001 0.00005 0.00000 0.00005 2.14182 A21 2.14156 0.00000 -0.00005 0.00002 -0.00003 2.14153 A22 1.45609 0.00001 -0.00304 -0.00037 -0.00341 1.45267 A23 1.43581 0.00000 0.00250 0.00028 0.00280 1.43861 A24 1.99985 0.00001 0.00000 -0.00002 -0.00002 1.99983 A25 2.98458 -0.00003 -0.00183 -0.00026 -0.00207 2.98252 A26 3.36399 0.00000 -0.00230 -0.00019 -0.00251 3.36149 A27 3.09585 0.00002 0.00607 0.00236 0.00842 3.10427 D1 0.00031 0.00000 0.00001 -0.00005 -0.00003 0.00028 D2 3.13999 0.00000 0.00009 -0.00002 0.00008 3.14007 D3 -3.14065 0.00000 -0.00003 0.00001 -0.00001 -3.14066 D4 -0.00097 0.00000 0.00005 0.00004 0.00010 -0.00087 D5 2.82960 0.00000 0.01055 0.00127 0.01182 2.84142 D6 -0.31258 0.00000 0.01059 0.00121 0.01180 -0.30079 D7 -0.05221 0.00000 0.00244 0.00129 0.00374 -0.04847 D8 3.09112 0.00001 0.00240 0.00120 0.00360 3.09473 D9 3.09121 0.00000 0.00236 0.00126 0.00364 3.09484 D10 -0.04865 0.00000 0.00233 0.00117 0.00350 -0.04515 D11 0.00045 0.00001 0.00002 -0.00005 -0.00004 0.00041 D12 -3.14072 0.00000 0.00004 -0.00006 -0.00003 -3.14075 D13 3.14022 0.00000 0.00005 0.00004 0.00010 3.14032 D14 -0.00095 0.00000 0.00008 0.00003 0.00011 -0.00084 D15 -0.01995 0.00001 0.00859 0.00188 0.01045 -0.00950 D16 -2.15206 0.00001 0.00815 0.00188 0.01002 -2.14205 D17 2.11448 0.00000 0.00833 0.00191 0.01024 2.12471 D18 -3.12841 0.00000 0.00385 0.00005 0.00390 -3.12452 D19 1.02266 0.00000 0.00341 0.00005 0.00346 1.02612 D20 -0.99398 -0.00001 0.00359 0.00009 0.00368 -0.99030 D21 0.03392 0.00000 -0.00576 -0.00115 -0.00693 0.02698 D22 -1.54992 -0.00001 -0.00248 -0.00073 -0.00322 -1.55314 D23 1.59313 -0.00001 -0.00235 -0.00078 -0.00314 1.58999 D24 1.58439 -0.00001 -0.00187 -0.00070 -0.00258 1.58181 D25 0.00056 -0.00001 0.00141 -0.00028 0.00113 0.00169 D26 -3.13958 -0.00001 0.00154 -0.00033 0.00121 -3.13837 D27 -1.55814 -0.00001 -0.00192 -0.00061 -0.00254 -1.56068 D28 3.14121 -0.00001 0.00135 -0.00019 0.00117 -3.14081 D29 0.00107 -0.00001 0.00149 -0.00024 0.00125 0.00232 D30 -2.83251 0.00000 -0.00603 -0.00107 -0.00709 -2.83961 D31 -0.70099 -0.00001 -0.00661 -0.00114 -0.00775 -0.70874 D32 1.32346 0.00000 -0.00646 -0.00115 -0.00761 1.31585 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011313 0.001800 NO RMS Displacement 0.004147 0.001200 NO Predicted change in Energy=-8.264519D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940358 0.766775 -1.038234 2 6 0 -2.218999 0.406178 -0.906911 3 6 0 -2.762195 -0.416012 0.155968 4 6 0 -2.060336 -0.983421 1.139667 5 6 0 1.436747 -0.892608 1.966994 6 6 0 1.906035 -0.120740 0.995842 7 1 0 -0.970177 -0.878539 1.241952 8 1 0 -2.540576 -1.596528 1.913390 9 1 0 -3.856997 -0.560910 0.108286 10 1 0 -2.963811 0.743264 -1.650881 11 1 0 -0.153037 0.465586 -0.331916 12 1 0 -0.598843 1.394443 -1.871601 13 1 0 2.253586 -0.521882 0.034109 14 1 0 1.365674 -1.984922 1.875100 15 1 0 1.088556 -0.491302 2.928404 16 1 0 1.979821 0.971329 1.088948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334990 0.000000 3 C 2.478748 1.449403 0.000000 4 C 3.010114 2.478838 1.334999 0.000000 5 C 4.175593 4.828111 4.597616 3.594760 0.000000 6 C 3.609308 4.573185 4.752362 4.061650 1.326329 7 H 2.811974 2.797797 2.145838 1.099958 2.513795 8 H 4.105848 3.473952 2.128677 1.097807 4.039489 9 H 3.403533 2.156136 1.105378 2.114298 5.620369 10 H 2.114296 1.105379 2.156217 3.403655 5.927057 11 H 1.099761 2.145309 2.796954 2.811222 3.107586 12 H 1.097770 2.128897 3.474028 4.105841 4.910095 13 H 3.607192 4.663778 5.018377 4.477186 2.130894 14 H 4.623541 5.129017 4.738796 3.644366 1.098474 15 H 4.629629 5.143445 4.745561 3.654761 1.098450 16 H 3.618590 4.683262 5.028109 4.488483 2.130764 6 7 8 9 10 6 C 0.000000 7 H 2.984531 0.000000 8 H 4.774118 1.852698 0.000000 9 H 5.847568 3.117662 2.462493 0.000000 10 H 5.609550 3.869536 4.284598 2.365020 0.000000 11 H 2.519226 2.225186 3.872217 3.868694 3.117246 12 H 4.097856 3.872796 5.200230 4.284732 2.462890 13 H 1.098471 3.461031 5.260280 6.111158 5.626812 14 H 2.130788 2.661044 3.925698 5.694360 6.214497 15 H 2.130817 2.689322 3.927134 5.693541 6.238243 16 H 1.098511 3.485385 5.263799 6.113747 5.656693 11 12 13 14 15 11 H 0.000000 12 H 1.852605 0.000000 13 H 2.626956 3.929424 0.000000 14 H 3.630756 5.414535 2.513587 0.000000 15 H 3.617579 5.426176 3.120124 1.848552 0.000000 16 H 2.612224 3.948845 1.848597 3.120037 2.513412 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 0.934253 1.506196 -0.009097 2 6 0 1.991847 0.691770 0.010999 3 6 0 1.945764 -0.756774 -0.008091 4 6 0 0.838436 -1.502365 0.003760 5 6 0 -2.650238 -0.635498 0.003125 6 6 0 -2.581323 0.689034 -0.000328 7 1 0 -0.175687 -1.077162 0.029545 8 1 0 0.879747 -2.599289 -0.011432 9 1 0 2.936783 -1.245774 -0.033060 10 1 0 3.011719 1.116819 0.043504 11 1 0 -0.104198 1.145699 -0.042814 12 1 0 1.044568 2.598297 0.006577 13 1 0 -2.543529 1.283994 0.922295 14 1 0 -2.675690 -1.226108 0.928964 15 1 0 -2.687300 -1.230390 -0.919547 16 1 0 -2.558850 1.279729 -0.926234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7587635 1.5458922 1.1857495 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 128.9931481260 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000227 -0.000021 -0.000372 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) = 0.739923078971E-01 A.U. after 9 cycles NFock= 8 Conv=0.99D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002113 -0.000020153 0.000064686 2 6 -0.000017258 -0.000003271 0.000006732 3 6 -0.000004092 0.000009829 -0.000014351 4 6 0.000024448 0.000035551 -0.000043021 5 6 -0.000013877 -0.000032248 -0.000003704 6 6 -0.000015780 0.000050835 -0.000003770 7 1 -0.000023083 0.000010588 0.000006343 8 1 0.000001906 -0.000008824 0.000010893 9 1 0.000013534 -0.000000633 -0.000005741 10 1 0.000006400 -0.000007749 0.000011641 11 1 0.000003407 -0.000032301 -0.000012458 12 1 0.000005389 0.000007628 -0.000013570 13 1 0.000040982 -0.000022867 0.000031982 14 1 -0.000031021 0.000017291 -0.000030527 15 1 0.000058596 0.000007822 0.000004690 16 1 -0.000047438 -0.000011498 -0.000009826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064686 RMS 0.000023852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057670 RMS 0.000016144 Search for a local minimum. Step number 27 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -6.99D-07 DEPred=-8.26D-08 R= 8.45D+00 Trust test= 8.45D+00 RLast= 3.37D-02 DXMaxT set to 2.39D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00053 0.00463 0.00705 0.01460 Eigenvalues --- 0.01697 0.01780 0.02100 0.02997 0.03068 Eigenvalues --- 0.03309 0.03576 0.04779 0.05798 0.07547 Eigenvalues --- 0.08065 0.09245 0.09723 0.11515 0.12160 Eigenvalues --- 0.14607 0.15868 0.16026 0.16095 0.16332 Eigenvalues --- 0.17237 0.21100 0.21687 0.33717 0.35732 Eigenvalues --- 0.36768 0.36774 0.36783 0.37084 0.37230 Eigenvalues --- 0.37239 0.38143 0.39628 0.47603 0.67847 Eigenvalues --- 0.72721 0.93284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.92970914D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.77656 -6.29603 1.61134 3.52305 -1.61492 Iteration 1 RMS(Cart)= 0.00563265 RMS(Int)= 0.00005230 Iteration 2 RMS(Cart)= 0.00005201 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 -0.00002 0.00003 -0.00005 -0.00003 2.52274 R2 2.07825 -0.00002 0.00002 -0.00003 -0.00001 2.07823 R3 2.07448 0.00002 0.00007 -0.00002 0.00005 2.07454 R4 2.73897 -0.00006 -0.00012 0.00005 -0.00007 2.73890 R5 2.08886 -0.00001 -0.00008 0.00003 -0.00005 2.08881 R6 2.52278 -0.00002 -0.00004 0.00002 -0.00001 2.52277 R7 2.08886 -0.00001 -0.00006 0.00002 -0.00004 2.08882 R8 2.07862 -0.00002 -0.00004 -0.00004 -0.00008 2.07854 R9 2.07455 0.00001 0.00008 -0.00003 0.00005 2.07460 R10 2.50640 -0.00003 0.00005 -0.00004 0.00001 2.50641 R11 4.75038 0.00001 0.00344 0.00089 0.00434 4.75472 R12 2.07582 -0.00001 -0.00006 0.00002 -0.00005 2.07577 R13 2.07577 -0.00001 -0.00005 0.00002 -0.00004 2.07573 R14 4.76065 -0.00002 -0.00941 0.00108 -0.00833 4.75232 R15 2.07581 -0.00001 -0.00002 0.00001 -0.00001 2.07580 R16 2.07589 -0.00002 -0.00006 0.00001 -0.00005 2.07584 A1 2.15140 0.00003 0.00012 0.00004 0.00013 2.15154 A2 2.12596 -0.00001 -0.00007 -0.00001 -0.00007 2.12590 A3 2.00582 -0.00001 -0.00005 -0.00003 -0.00006 2.00575 A4 2.19483 -0.00002 -0.00026 0.00011 -0.00017 2.19466 A5 2.09069 0.00002 0.00016 -0.00008 0.00009 2.09078 A6 1.99766 0.00001 0.00010 -0.00002 0.00008 1.99775 A7 2.19496 -0.00003 -0.00024 0.00006 -0.00019 2.19477 A8 1.99754 0.00001 0.00014 -0.00004 0.00011 1.99765 A9 2.09068 0.00002 0.00010 -0.00002 0.00009 2.09077 A10 2.15202 0.00002 0.00017 -0.00010 0.00007 2.15209 A11 2.12552 0.00000 0.00009 -0.00001 0.00008 2.12561 A12 2.00564 -0.00002 -0.00026 0.00011 -0.00015 2.00549 A13 1.69546 -0.00001 -0.00049 0.00001 -0.00049 1.69497 A14 2.14163 0.00000 -0.00020 0.00007 -0.00013 2.14150 A15 2.14172 -0.00001 -0.00018 0.00004 -0.00014 2.14158 A16 1.49019 0.00000 0.00419 0.00000 0.00419 1.49439 A17 1.51766 0.00002 -0.00344 -0.00005 -0.00349 1.51417 A18 1.99984 0.00002 0.00037 -0.00011 0.00027 2.00011 A19 1.80509 -0.00002 0.00045 -0.00001 0.00042 1.80551 A20 2.14182 -0.00002 -0.00022 0.00003 -0.00019 2.14163 A21 2.14153 0.00000 -0.00007 0.00003 -0.00004 2.14149 A22 1.45267 0.00002 -0.00325 -0.00002 -0.00326 1.44941 A23 1.43861 0.00000 0.00286 0.00011 0.00299 1.44159 A24 1.99983 0.00002 0.00029 -0.00007 0.00022 2.00006 A25 2.98252 -0.00002 -0.00263 0.00010 -0.00250 2.98002 A26 3.36149 0.00002 -0.00236 0.00011 -0.00226 3.35923 A27 3.10427 0.00001 0.01349 0.00327 0.01675 3.12103 D1 0.00028 0.00000 -0.00005 0.00003 -0.00002 0.00026 D2 3.14007 0.00000 0.00027 0.00003 0.00031 3.14038 D3 -3.14066 0.00000 -0.00012 -0.00005 -0.00018 -3.14084 D4 -0.00087 0.00000 0.00020 -0.00005 0.00015 -0.00072 D5 2.84142 0.00000 0.01280 -0.00113 0.01167 2.85309 D6 -0.30079 0.00000 0.01287 -0.00106 0.01181 -0.28897 D7 -0.04847 0.00000 0.00658 0.00199 0.00857 -0.03990 D8 3.09473 0.00001 0.00640 0.00194 0.00834 3.10306 D9 3.09484 0.00000 0.00628 0.00198 0.00826 3.10310 D10 -0.04515 0.00000 0.00609 0.00193 0.00803 -0.03712 D11 0.00041 0.00000 -0.00019 0.00000 -0.00019 0.00022 D12 -3.14075 0.00000 -0.00015 0.00001 -0.00014 -3.14089 D13 3.14032 0.00000 0.00000 0.00005 0.00005 3.14037 D14 -0.00084 0.00000 0.00004 0.00006 0.00010 -0.00073 D15 -0.00950 0.00001 0.01387 0.00083 0.01470 0.00519 D16 -2.14205 0.00001 0.01378 0.00089 0.01467 -2.12738 D17 2.12471 0.00000 0.01366 0.00099 0.01466 2.13937 D18 -3.12452 0.00000 0.00334 -0.00169 0.00165 -3.12287 D19 1.02612 0.00000 0.00325 -0.00163 0.00162 1.02774 D20 -0.99030 -0.00001 0.00313 -0.00153 0.00161 -0.98869 D21 0.02698 0.00000 -0.00891 -0.00035 -0.00927 0.01771 D22 -1.55314 -0.00002 -0.00521 -0.00033 -0.00554 -1.55868 D23 1.58999 -0.00002 -0.00517 -0.00021 -0.00539 1.58459 D24 1.58181 -0.00001 -0.00425 -0.00034 -0.00459 1.57722 D25 0.00169 -0.00003 -0.00054 -0.00032 -0.00086 0.00083 D26 -3.13837 -0.00003 -0.00051 -0.00020 -0.00071 -3.13908 D27 -1.56068 -0.00002 -0.00446 -0.00030 -0.00476 -1.56544 D28 -3.14081 -0.00003 -0.00075 -0.00028 -0.00103 3.14135 D29 0.00232 -0.00003 -0.00072 -0.00017 -0.00088 0.00144 D30 -2.83961 0.00000 -0.00841 -0.00048 -0.00888 -2.84849 D31 -0.70874 -0.00001 -0.00930 -0.00045 -0.00975 -0.71849 D32 1.31585 0.00000 -0.00890 -0.00053 -0.00944 1.30642 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.020714 0.001800 NO RMS Displacement 0.005623 0.001200 NO Predicted change in Energy=-7.659746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938751 0.764767 -1.036598 2 6 0 -2.217820 0.405065 -0.907148 3 6 0 -2.762706 -0.417651 0.154407 4 6 0 -2.063330 -0.978725 1.143483 5 6 0 1.438527 -0.894645 1.964269 6 6 0 1.904897 -0.119355 0.994431 7 1 0 -0.974417 -0.867578 1.251759 8 1 0 -2.544487 -1.592658 1.916020 9 1 0 -3.856388 -0.568655 0.100812 10 1 0 -2.961463 0.743094 -1.651818 11 1 0 -0.152433 0.462412 -0.329673 12 1 0 -0.595764 1.392801 -1.869121 13 1 0 2.250113 -0.517356 0.030558 14 1 0 1.367107 -1.986584 1.868564 15 1 0 1.093540 -0.496621 2.928172 16 1 0 1.978463 0.972401 1.091003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334976 0.000000 3 C 2.478592 1.449366 0.000000 4 C 3.009518 2.478676 1.334992 0.000000 5 C 4.172565 4.827334 4.599292 3.597745 0.000000 6 C 3.604592 4.570319 4.751961 4.062950 1.326334 7 H 2.811121 2.797598 2.145832 1.099913 2.516089 8 H 4.105337 3.473886 2.128742 1.097833 4.044002 9 H 3.403575 2.156158 1.105357 2.114327 5.622710 10 H 2.114316 1.105351 2.156219 3.403677 5.926060 11 H 1.099754 2.145365 2.796850 2.810444 3.104017 12 H 1.097798 2.128868 3.473908 4.105323 4.905673 13 H 3.598822 4.657530 5.015340 4.478533 2.130787 14 H 4.618103 5.126038 4.738696 3.648208 1.098450 15 H 4.630412 5.146633 4.750858 3.658329 1.098430 16 H 3.616619 4.682229 5.028731 4.488401 2.130724 6 7 8 9 10 6 C 0.000000 7 H 2.986052 0.000000 8 H 4.776711 1.852593 0.000000 9 H 5.847463 3.117658 2.462650 0.000000 10 H 5.606060 3.869545 4.284749 2.365013 0.000000 11 H 2.514817 2.223839 3.871482 3.868811 3.117291 12 H 4.091436 3.872026 5.199786 4.284812 2.462899 13 H 1.098467 3.465773 5.263025 6.107121 5.619578 14 H 2.130697 2.667463 3.931666 5.693889 6.211340 15 H 2.130724 2.687828 3.932047 5.700960 6.241495 16 H 1.098485 3.482939 5.264718 6.115620 5.654955 11 12 13 14 15 11 H 0.000000 12 H 1.852584 0.000000 13 H 2.619530 3.918737 0.000000 14 H 3.624752 5.407716 2.513284 0.000000 15 H 3.617423 5.425651 3.119977 1.848675 0.000000 16 H 2.611345 3.945340 1.848705 3.119928 2.513226 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 0.930409 1.505428 -0.009645 2 6 0 1.990058 0.693728 0.011558 3 6 0 1.947395 -0.754913 -0.005221 4 6 0 0.841546 -1.502767 -0.001262 5 6 0 -2.650358 -0.636565 0.006978 6 6 0 -2.580238 0.687885 -0.001717 7 1 0 -0.173614 -1.079704 0.015405 8 1 0 0.885144 -2.599658 -0.014194 9 1 0 2.939611 -1.241806 -0.021204 10 1 0 3.008859 1.121307 0.043516 11 1 0 -0.107170 1.142384 -0.042617 12 1 0 1.038029 2.597847 0.004435 13 1 0 -2.539712 1.286166 0.918634 14 1 0 -2.673352 -1.223508 0.935182 15 1 0 -2.691102 -1.234763 -0.913374 16 1 0 -2.559561 1.274964 -0.929931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7597706 1.5463918 1.1861022 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 129.0005238236 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 -0.000052 -0.000443 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739915724738E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015436 0.000023016 0.000006362 2 6 -0.000015844 -0.000000323 0.000001735 3 6 -0.000009482 -0.000006114 0.000001765 4 6 -0.000000722 -0.000004063 0.000005885 5 6 -0.000008954 -0.000010582 -0.000012812 6 6 0.000006189 0.000021166 0.000015401 7 1 0.000013971 0.000009572 0.000001779 8 1 -0.000001614 0.000002745 -0.000003255 9 1 0.000004602 0.000000655 -0.000001049 10 1 -0.000000647 -0.000001171 0.000001064 11 1 -0.000007659 -0.000030787 -0.000015702 12 1 0.000002338 0.000001003 -0.000002498 13 1 0.000027683 -0.000005578 0.000011119 14 1 -0.000026483 0.000002889 -0.000007658 15 1 0.000024253 -0.000003848 0.000011043 16 1 -0.000023067 0.000001419 -0.000013179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030787 RMS 0.000012118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018864 RMS 0.000005857 Search for a local minimum. Step number 28 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -7.35D-07 DEPred=-7.66D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 4.57D-02 DXMaxT set to 2.39D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00023 0.00039 0.00462 0.00691 0.01459 Eigenvalues --- 0.01693 0.01767 0.02098 0.02876 0.03015 Eigenvalues --- 0.03318 0.03562 0.04463 0.04783 0.07511 Eigenvalues --- 0.08017 0.09239 0.09510 0.11454 0.12011 Eigenvalues --- 0.14632 0.15877 0.16032 0.16102 0.16323 Eigenvalues --- 0.17203 0.18853 0.21101 0.33538 0.35670 Eigenvalues --- 0.36763 0.36774 0.36776 0.36894 0.37210 Eigenvalues --- 0.37234 0.37647 0.39301 0.47031 0.67789 Eigenvalues --- 0.72652 0.90986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-9.30315976D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.76578 -1.77126 1.78354 -0.58990 -0.18816 Iteration 1 RMS(Cart)= 0.00167781 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52274 0.00002 0.00001 0.00002 0.00003 2.52277 R2 2.07823 0.00000 -0.00002 0.00004 0.00002 2.07825 R3 2.07454 0.00000 0.00004 -0.00002 0.00002 2.07455 R4 2.73890 0.00000 0.00004 -0.00003 0.00001 2.73892 R5 2.08881 0.00000 -0.00002 0.00001 -0.00001 2.08880 R6 2.52277 0.00000 0.00002 -0.00001 0.00000 2.52277 R7 2.08882 0.00000 -0.00004 0.00001 -0.00003 2.08879 R8 2.07854 0.00001 -0.00003 0.00004 0.00001 2.07854 R9 2.07460 0.00000 -0.00001 0.00000 -0.00001 2.07459 R10 2.50641 0.00000 0.00000 0.00002 0.00002 2.50642 R11 4.75472 -0.00001 0.00101 0.00023 0.00123 4.75595 R12 2.07577 0.00000 -0.00001 0.00000 -0.00001 2.07576 R13 2.07573 0.00000 -0.00001 0.00001 0.00000 2.07573 R14 4.75232 0.00001 -0.00197 0.00028 -0.00169 4.75063 R15 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 R16 2.07584 0.00000 -0.00002 0.00000 -0.00002 2.07582 A1 2.15154 0.00000 0.00015 -0.00013 0.00002 2.15155 A2 2.12590 0.00000 -0.00005 0.00006 0.00001 2.12590 A3 2.00575 0.00000 -0.00010 0.00008 -0.00003 2.00573 A4 2.19466 0.00000 -0.00003 -0.00001 -0.00004 2.19462 A5 2.09078 0.00000 0.00001 0.00002 0.00002 2.09080 A6 1.99775 0.00000 0.00002 0.00000 0.00001 1.99776 A7 2.19477 0.00000 -0.00013 0.00004 -0.00009 2.19468 A8 1.99765 0.00000 0.00005 -0.00001 0.00003 1.99768 A9 2.09077 0.00000 0.00008 -0.00002 0.00006 2.09082 A10 2.15209 0.00000 -0.00008 0.00000 -0.00008 2.15201 A11 2.12561 0.00000 0.00006 -0.00003 0.00003 2.12563 A12 2.00549 0.00000 0.00003 0.00002 0.00005 2.00554 A13 1.69497 0.00000 -0.00009 -0.00007 -0.00016 1.69481 A14 2.14150 0.00000 -0.00003 0.00003 0.00000 2.14150 A15 2.14158 0.00000 -0.00005 0.00002 -0.00003 2.14155 A16 1.49439 -0.00001 0.00082 0.00011 0.00092 1.49531 A17 1.51417 0.00000 -0.00071 0.00000 -0.00071 1.51346 A18 2.00011 0.00000 0.00008 -0.00005 0.00003 2.00014 A19 1.80551 -0.00001 0.00002 0.00000 0.00003 1.80554 A20 2.14163 0.00000 -0.00009 0.00002 -0.00007 2.14156 A21 2.14149 0.00000 0.00001 0.00002 0.00003 2.14153 A22 1.44941 0.00001 -0.00057 -0.00003 -0.00060 1.44881 A23 1.44159 0.00000 0.00060 0.00006 0.00066 1.44226 A24 2.00006 0.00000 0.00008 -0.00005 0.00004 2.00009 A25 2.98002 0.00000 -0.00045 -0.00014 -0.00060 2.97942 A26 3.35923 0.00001 -0.00034 0.00002 -0.00032 3.35891 A27 3.12103 0.00000 0.00499 0.00029 0.00529 3.12632 D1 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00020 D2 3.14038 0.00000 0.00011 -0.00003 0.00008 3.14045 D3 -3.14084 0.00000 -0.00009 0.00004 -0.00006 -3.14090 D4 -0.00072 0.00000 0.00001 0.00007 0.00008 -0.00064 D5 2.85309 0.00000 0.00278 0.00044 0.00322 2.85631 D6 -0.28897 0.00000 0.00288 0.00035 0.00322 -0.28575 D7 -0.03990 0.00000 0.00264 0.00018 0.00281 -0.03708 D8 3.10306 0.00000 0.00257 0.00014 0.00271 3.10578 D9 3.10310 0.00000 0.00254 0.00015 0.00269 3.10579 D10 -0.03712 0.00000 0.00247 0.00011 0.00258 -0.03454 D11 0.00022 0.00000 -0.00008 0.00000 -0.00008 0.00013 D12 -3.14089 0.00000 -0.00006 -0.00002 -0.00008 -3.14097 D13 3.14037 0.00000 -0.00001 0.00004 0.00003 3.14040 D14 -0.00073 0.00000 0.00001 0.00003 0.00003 -0.00070 D15 0.00519 0.00000 0.00416 0.00029 0.00445 0.00964 D16 -2.12738 0.00000 0.00423 0.00025 0.00448 -2.12290 D17 2.13937 0.00000 0.00418 0.00032 0.00451 2.14388 D18 -3.12287 0.00000 0.00026 0.00007 0.00033 -3.12254 D19 1.02774 0.00000 0.00033 0.00003 0.00036 1.02811 D20 -0.98869 0.00000 0.00029 0.00010 0.00039 -0.98830 D21 0.01771 0.00000 -0.00261 -0.00020 -0.00281 0.01491 D22 -1.55868 -0.00001 -0.00191 -0.00016 -0.00208 -1.56075 D23 1.58459 -0.00001 -0.00187 -0.00012 -0.00198 1.58261 D24 1.57722 -0.00001 -0.00170 -0.00011 -0.00180 1.57542 D25 0.00083 -0.00002 -0.00100 -0.00007 -0.00107 -0.00024 D26 -3.13908 -0.00002 -0.00095 -0.00003 -0.00098 -3.14006 D27 -1.56544 -0.00001 -0.00170 -0.00015 -0.00185 -1.56730 D28 3.14135 -0.00002 -0.00100 -0.00012 -0.00112 3.14023 D29 0.00144 -0.00002 -0.00095 -0.00007 -0.00103 0.00041 D30 -2.84849 0.00000 -0.00220 -0.00031 -0.00251 -2.85101 D31 -0.71849 0.00000 -0.00241 -0.00029 -0.00271 -0.72119 D32 1.30642 0.00000 -0.00234 -0.00034 -0.00268 1.30373 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006923 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-3.208315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938426 0.764285 -1.036236 2 6 0 -2.217608 0.404764 -0.907241 3 6 0 -2.762867 -0.418246 0.153903 4 6 0 -2.064129 -0.977251 1.144603 5 6 0 1.439010 -0.895291 1.963539 6 6 0 1.904729 -0.119069 0.994122 7 1 0 -0.975609 -0.863914 1.254588 8 1 0 -2.545419 -1.591511 1.916785 9 1 0 -3.856159 -0.571298 0.098512 10 1 0 -2.960993 0.743077 -1.652030 11 1 0 -0.152330 0.461582 -0.329196 12 1 0 -0.595094 1.392519 -1.868477 13 1 0 2.249617 -0.516254 0.029793 14 1 0 1.366943 -1.987073 1.866608 15 1 0 1.095304 -0.498222 2.928292 16 1 0 1.978120 0.972614 1.091552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334992 0.000000 3 C 2.478588 1.449373 0.000000 4 C 3.009355 2.478625 1.334993 0.000000 5 C 4.171936 4.827254 4.599797 3.598522 0.000000 6 C 3.603637 4.569819 4.752045 4.063368 1.326342 7 H 2.810746 2.797429 2.145791 1.099917 2.516740 8 H 4.105185 3.473860 2.128753 1.097826 4.045069 9 H 3.403617 2.156174 1.105342 2.114350 5.623355 10 H 2.114339 1.105345 2.156228 3.403681 5.925927 11 H 1.099764 2.145399 2.796854 2.810214 3.103241 12 H 1.097807 2.128893 3.473922 4.105183 4.904692 13 H 3.597195 4.656436 5.014978 4.479255 2.130758 14 H 4.616406 5.124854 4.738134 3.648738 1.098444 15 H 4.631140 5.148017 4.752800 3.659649 1.098428 16 H 3.616230 4.682068 5.028980 4.488270 2.130744 6 7 8 9 10 6 C 0.000000 7 H 2.986467 0.000000 8 H 4.777365 1.852621 0.000000 9 H 5.847604 3.117644 2.462721 0.000000 10 H 5.605414 3.869444 4.284792 2.365016 0.000000 11 H 2.513925 2.223309 3.871240 3.868867 3.117325 12 H 4.090048 3.871669 5.199655 4.284877 2.462945 13 H 1.098469 3.467430 5.263961 6.106411 5.618264 14 H 2.130701 2.669009 3.932628 5.693100 6.210118 15 H 2.130713 2.687693 3.933610 5.703506 6.242892 16 H 1.098477 3.481943 5.264803 6.116258 5.654623 11 12 13 14 15 11 H 0.000000 12 H 1.852585 0.000000 13 H 2.618088 3.916532 0.000000 14 H 3.622936 5.405747 2.513228 0.000000 15 H 3.617878 5.425987 3.119945 1.848686 0.000000 16 H 2.611225 3.944556 1.848722 3.119935 2.513231 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 0.929538 1.505250 -0.009837 2 6 0 1.989690 0.694192 0.011694 3 6 0 1.947845 -0.754489 -0.004277 4 6 0 0.842319 -1.502832 -0.002823 5 6 0 -2.650430 -0.636840 0.008094 6 6 0 -2.580103 0.687598 -0.002054 7 1 0 -0.173039 -1.080129 0.010915 8 1 0 0.886406 -2.599705 -0.015009 9 1 0 2.940329 -1.240886 -0.017379 10 1 0 3.008239 1.122373 0.043426 11 1 0 -0.107841 1.141581 -0.042542 12 1 0 1.036494 2.597751 0.003678 13 1 0 -2.539151 1.286802 0.917680 14 1 0 -2.672189 -1.222828 0.936923 15 1 0 -2.692638 -1.235939 -0.911603 16 1 0 -2.559758 1.273703 -0.930880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7600359 1.5464123 1.1861310 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 129.0013145626 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000017 -0.000108 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739914732577E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000527 0.000026582 0.000003994 2 6 0.000003100 -0.000001299 0.000001542 3 6 0.000003309 0.000001350 -0.000001924 4 6 0.000001498 -0.000003723 0.000005652 5 6 -0.000006146 0.000005093 -0.000018083 6 6 0.000012070 0.000001337 0.000025188 7 1 0.000014057 0.000002468 0.000007365 8 1 -0.000001459 0.000001121 -0.000001111 9 1 -0.000002129 -0.000000241 0.000000168 10 1 -0.000000724 0.000000922 -0.000000897 11 1 -0.000015626 -0.000029463 -0.000022807 12 1 -0.000001494 -0.000002870 0.000001082 13 1 0.000002650 0.000001334 -0.000001394 14 1 -0.000004598 -0.000001625 0.000001958 15 1 -0.000003385 -0.000003145 0.000002753 16 1 -0.000000596 0.000002158 -0.000003484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029463 RMS 0.000009096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018281 RMS 0.000003505 Search for a local minimum. Step number 29 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -9.92D-08 DEPred=-3.21D-08 R= 3.09D+00 Trust test= 3.09D+00 RLast= 1.39D-02 DXMaxT set to 2.39D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00048 0.00462 0.00675 0.01445 Eigenvalues --- 0.01676 0.01738 0.02003 0.02121 0.02902 Eigenvalues --- 0.03021 0.03411 0.03780 0.04783 0.07515 Eigenvalues --- 0.07977 0.09237 0.09487 0.11397 0.12012 Eigenvalues --- 0.14961 0.15866 0.16025 0.16097 0.16330 Eigenvalues --- 0.17250 0.18668 0.21099 0.33495 0.35651 Eigenvalues --- 0.36760 0.36772 0.36774 0.36855 0.37211 Eigenvalues --- 0.37234 0.37572 0.39291 0.47084 0.67478 Eigenvalues --- 0.72841 0.89707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.30790067D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24129 -0.28483 -0.00476 0.14536 -0.09705 Iteration 1 RMS(Cart)= 0.00017823 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 0.00000 0.00001 -0.00002 0.00000 2.52276 R2 2.07825 0.00000 0.00001 -0.00001 0.00000 2.07825 R3 2.07455 0.00000 0.00000 -0.00001 -0.00001 2.07455 R4 2.73892 0.00000 0.00001 0.00000 0.00001 2.73893 R5 2.08880 0.00000 0.00000 0.00000 0.00000 2.08880 R6 2.52277 0.00000 0.00000 0.00000 0.00001 2.52278 R7 2.08879 0.00000 0.00000 0.00001 0.00000 2.08879 R8 2.07854 0.00000 0.00001 -0.00001 -0.00001 2.07854 R9 2.07459 0.00000 -0.00001 0.00000 0.00000 2.07459 R10 2.50642 -0.00001 0.00000 -0.00001 -0.00001 2.50641 R11 4.75595 -0.00002 0.00018 -0.00003 0.00015 4.75610 R12 2.07576 0.00000 0.00000 0.00000 0.00000 2.07576 R13 2.07573 0.00000 0.00000 0.00000 0.00001 2.07574 R14 4.75063 0.00002 0.00006 0.00012 0.00019 4.75082 R15 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 R16 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 A1 2.15155 0.00000 0.00000 -0.00002 -0.00002 2.15153 A2 2.12590 0.00000 0.00001 0.00000 0.00001 2.12591 A3 2.00573 0.00000 0.00000 0.00002 0.00002 2.00575 A4 2.19462 0.00000 0.00001 0.00000 0.00001 2.19463 A5 2.09080 0.00000 0.00000 0.00000 -0.00001 2.09080 A6 1.99776 0.00000 -0.00001 0.00001 0.00000 1.99776 A7 2.19468 0.00000 -0.00001 0.00002 0.00001 2.19469 A8 1.99768 0.00000 0.00000 -0.00001 -0.00001 1.99768 A9 2.09082 0.00000 0.00001 -0.00001 -0.00001 2.09082 A10 2.15201 0.00000 -0.00003 0.00001 -0.00001 2.15199 A11 2.12563 0.00000 0.00000 -0.00001 -0.00001 2.12562 A12 2.00554 0.00000 0.00003 0.00000 0.00003 2.00557 A13 1.69481 0.00001 -0.00001 0.00002 0.00001 1.69482 A14 2.14150 0.00000 0.00001 0.00001 0.00002 2.14153 A15 2.14155 0.00000 0.00000 0.00001 0.00002 2.14156 A16 1.49531 0.00000 0.00002 0.00001 0.00003 1.49534 A17 1.51346 0.00000 -0.00002 -0.00006 -0.00008 1.51338 A18 2.00014 0.00000 -0.00002 -0.00002 -0.00004 2.00010 A19 1.80554 0.00000 -0.00001 -0.00002 -0.00002 1.80552 A20 2.14156 0.00000 0.00000 0.00001 0.00001 2.14157 A21 2.14153 0.00000 0.00001 0.00001 0.00002 2.14155 A22 1.44881 0.00000 0.00000 -0.00004 -0.00004 1.44877 A23 1.44226 0.00000 0.00002 0.00002 0.00004 1.44229 A24 2.00009 0.00000 -0.00001 -0.00002 -0.00003 2.00007 A25 2.97942 0.00000 -0.00001 0.00000 -0.00001 2.97942 A26 3.35891 0.00000 0.00002 -0.00001 0.00001 3.35892 A27 3.12632 0.00000 0.00029 0.00030 0.00058 3.12690 D1 0.00020 0.00000 -0.00001 0.00004 0.00003 0.00023 D2 3.14045 0.00000 0.00000 0.00002 0.00002 3.14047 D3 -3.14090 0.00000 0.00000 -0.00002 -0.00002 -3.14092 D4 -0.00064 0.00000 0.00001 -0.00004 -0.00003 -0.00067 D5 2.85631 0.00000 0.00029 0.00011 0.00040 2.85671 D6 -0.28575 0.00000 0.00028 0.00016 0.00044 -0.28531 D7 -0.03708 0.00000 0.00015 0.00015 0.00031 -0.03678 D8 3.10578 0.00000 0.00014 0.00015 0.00029 3.10607 D9 3.10579 0.00000 0.00014 0.00017 0.00032 3.10610 D10 -0.03454 0.00000 0.00013 0.00017 0.00030 -0.03424 D11 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00013 D12 -3.14097 0.00000 -0.00001 0.00000 -0.00001 -3.14097 D13 3.14040 0.00000 0.00001 0.00000 0.00001 3.14041 D14 -0.00070 0.00000 0.00000 0.00000 0.00001 -0.00069 D15 0.00964 0.00000 0.00032 0.00015 0.00047 0.01010 D16 -2.12290 0.00000 0.00031 0.00015 0.00046 -2.12244 D17 2.14388 0.00000 0.00033 0.00016 0.00049 2.14437 D18 -3.12254 0.00000 0.00009 -0.00008 0.00001 -3.12253 D19 1.02811 0.00000 0.00009 -0.00008 0.00001 1.02811 D20 -0.98830 0.00000 0.00011 -0.00007 0.00004 -0.98827 D21 0.01491 0.00000 -0.00021 -0.00009 -0.00030 0.01461 D22 -1.56075 0.00000 -0.00021 -0.00004 -0.00024 -1.56100 D23 1.58261 0.00000 -0.00019 -0.00007 -0.00026 1.58235 D24 1.57542 0.00000 -0.00020 -0.00006 -0.00026 1.57516 D25 -0.00024 0.00000 -0.00019 -0.00001 -0.00020 -0.00044 D26 -3.14006 0.00000 -0.00017 -0.00005 -0.00022 -3.14028 D27 -1.56730 0.00000 -0.00019 -0.00003 -0.00022 -1.56751 D28 3.14023 0.00000 -0.00018 0.00002 -0.00016 3.14007 D29 0.00041 0.00000 -0.00016 -0.00001 -0.00017 0.00024 D30 -2.85101 0.00000 -0.00016 -0.00020 -0.00037 -2.85137 D31 -0.72119 0.00000 -0.00016 -0.00020 -0.00037 -0.72156 D32 1.30373 0.00000 -0.00018 -0.00022 -0.00039 1.30334 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-4.802188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0998 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4494 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1053 -DE/DX = 0.0 ! ! R6 R(3,4) 1.335 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1053 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0999 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3263 -DE/DX = 0.0 ! ! R11 R(5,7) 2.5167 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0984 -DE/DX = 0.0 ! ! R13 R(5,15) 1.0984 -DE/DX = 0.0 ! ! R14 R(6,11) 2.5139 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0985 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,11) 123.275 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8053 -DE/DX = 0.0 ! ! A3 A(11,1,12) 114.9197 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.7425 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.7943 -DE/DX = 0.0 ! ! A6 A(3,2,10) 114.4632 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.7457 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.4589 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.7954 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.301 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.7898 -DE/DX = 0.0 ! ! A12 A(7,4,8) 114.9091 -DE/DX = 0.0 ! ! A13 A(6,5,7) 97.1055 -DE/DX = 0.0 ! ! A14 A(6,5,14) 122.699 -DE/DX = 0.0 ! ! A15 A(6,5,15) 122.7015 -DE/DX = 0.0 ! ! A16 A(7,5,14) 85.6751 -DE/DX = 0.0 ! ! A17 A(7,5,15) 86.7149 -DE/DX = 0.0 ! ! A18 A(14,5,15) 114.5995 -DE/DX = 0.0 ! ! A19 A(5,6,11) 103.4499 -DE/DX = 0.0 ! ! A20 A(5,6,13) 122.7025 -DE/DX = 0.0 ! ! A21 A(5,6,16) 122.7005 -DE/DX = 0.0 ! ! A22 A(11,6,13) 83.0105 -DE/DX = 0.0 ! ! A23 A(11,6,16) 82.6351 -DE/DX = 0.0 ! ! A24 A(13,6,16) 114.5969 -DE/DX = 0.0 ! ! A25 A(1,11,6) 170.7083 -DE/DX = 0.0 ! ! A26 L(4,7,5,1,-1) 192.4516 -DE/DX = 0.0 ! ! A27 L(4,7,5,1,-2) 179.1248 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 0.0113 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) 179.9346 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -179.9601 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) -0.0368 -DE/DX = 0.0 ! ! D5 D(2,1,11,6) 163.6546 -DE/DX = 0.0 ! ! D6 D(12,1,11,6) -16.3722 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.1246 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 177.9478 -DE/DX = 0.0 ! ! D9 D(10,2,3,4) 177.9485 -DE/DX = 0.0 ! ! D10 D(10,2,3,9) -1.979 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) 0.0076 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) -179.9641 -DE/DX = 0.0 ! ! D13 D(9,3,4,7) 179.9317 -DE/DX = 0.0 ! ! D14 D(9,3,4,8) -0.0401 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.5523 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -121.6331 -DE/DX = 0.0 ! ! D17 D(3,4,5,15) 122.835 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) -178.9083 -DE/DX = 0.0 ! ! D19 D(8,4,5,14) 58.9063 -DE/DX = 0.0 ! ! D20 D(8,4,5,15) -56.6256 -DE/DX = 0.0 ! ! D21 D(7,5,6,11) 0.8541 -DE/DX = 0.0 ! ! D22 D(7,5,6,13) -89.4245 -DE/DX = 0.0 ! ! D23 D(7,5,6,16) 90.6771 -DE/DX = 0.0 ! ! D24 D(14,5,6,11) 90.2648 -DE/DX = 0.0 ! ! D25 D(14,5,6,13) -0.0137 -DE/DX = 0.0 ! ! D26 D(14,5,6,16) -179.9121 -DE/DX = 0.0 ! ! D27 D(15,5,6,11) -89.7995 -DE/DX = 0.0 ! ! D28 D(15,5,6,13) 179.922 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) 0.0236 -DE/DX = 0.0 ! ! D30 D(5,6,11,1) -163.3506 -DE/DX = 0.0 ! ! D31 D(13,6,11,1) -41.3214 -DE/DX = 0.0 ! ! D32 D(16,6,11,1) 74.6985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938426 0.764285 -1.036236 2 6 0 -2.217608 0.404764 -0.907241 3 6 0 -2.762867 -0.418246 0.153903 4 6 0 -2.064129 -0.977251 1.144603 5 6 0 1.439010 -0.895291 1.963539 6 6 0 1.904729 -0.119069 0.994122 7 1 0 -0.975609 -0.863914 1.254588 8 1 0 -2.545419 -1.591511 1.916785 9 1 0 -3.856159 -0.571298 0.098512 10 1 0 -2.960993 0.743077 -1.652030 11 1 0 -0.152330 0.461582 -0.329196 12 1 0 -0.595094 1.392519 -1.868477 13 1 0 2.249617 -0.516254 0.029793 14 1 0 1.366943 -1.987073 1.866608 15 1 0 1.095304 -0.498222 2.928292 16 1 0 1.978120 0.972614 1.091552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334992 0.000000 3 C 2.478588 1.449373 0.000000 4 C 3.009355 2.478625 1.334993 0.000000 5 C 4.171936 4.827254 4.599797 3.598522 0.000000 6 C 3.603637 4.569819 4.752045 4.063368 1.326342 7 H 2.810746 2.797429 2.145791 1.099917 2.516740 8 H 4.105185 3.473860 2.128753 1.097826 4.045069 9 H 3.403617 2.156174 1.105342 2.114350 5.623355 10 H 2.114339 1.105345 2.156228 3.403681 5.925927 11 H 1.099764 2.145399 2.796854 2.810214 3.103241 12 H 1.097807 2.128893 3.473922 4.105183 4.904692 13 H 3.597195 4.656436 5.014978 4.479255 2.130758 14 H 4.616406 5.124854 4.738134 3.648738 1.098444 15 H 4.631140 5.148017 4.752800 3.659649 1.098428 16 H 3.616230 4.682068 5.028980 4.488270 2.130744 6 7 8 9 10 6 C 0.000000 7 H 2.986467 0.000000 8 H 4.777365 1.852621 0.000000 9 H 5.847604 3.117644 2.462721 0.000000 10 H 5.605414 3.869444 4.284792 2.365016 0.000000 11 H 2.513925 2.223309 3.871240 3.868867 3.117325 12 H 4.090048 3.871669 5.199655 4.284877 2.462945 13 H 1.098469 3.467430 5.263961 6.106411 5.618264 14 H 2.130701 2.669009 3.932628 5.693100 6.210118 15 H 2.130713 2.687693 3.933610 5.703506 6.242892 16 H 1.098477 3.481943 5.264803 6.116258 5.654623 11 12 13 14 15 11 H 0.000000 12 H 1.852585 0.000000 13 H 2.618088 3.916532 0.000000 14 H 3.622936 5.405747 2.513228 0.000000 15 H 3.617878 5.425987 3.119945 1.848686 0.000000 16 H 2.611225 3.944556 1.848722 3.119935 2.513231 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 0.929538 1.505250 -0.009837 2 6 0 1.989690 0.694192 0.011694 3 6 0 1.947845 -0.754489 -0.004277 4 6 0 0.842319 -1.502832 -0.002823 5 6 0 -2.650430 -0.636840 0.008094 6 6 0 -2.580103 0.687598 -0.002054 7 1 0 -0.173039 -1.080129 0.010915 8 1 0 0.886406 -2.599705 -0.015009 9 1 0 2.940329 -1.240886 -0.017379 10 1 0 3.008239 1.122373 0.043426 11 1 0 -0.107841 1.141581 -0.042542 12 1 0 1.036494 2.597751 0.003678 13 1 0 -2.539151 1.286802 0.917680 14 1 0 -2.672189 -1.222828 0.936923 15 1 0 -2.692638 -1.235939 -0.911603 16 1 0 -2.559758 1.273703 -0.930880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7600359 1.5464123 1.1861310 ********************************************************************** 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 -- -1.32538 -1.22277 -1.12321 -0.88560 -0.80912 Alpha occ. eigenvalues -- -0.69760 -0.61753 -0.58365 -0.55089 -0.52757 Alpha occ. eigenvalues -- -0.51173 -0.44581 -0.43942 -0.43812 -0.43694 Alpha occ. eigenvalues -- -0.38825 -0.34168 Alpha virt. eigenvalues -- 0.01925 0.04837 0.08709 0.14432 0.14700 Alpha virt. eigenvalues -- 0.14753 0.15838 0.15973 0.17171 0.18354 Alpha virt. eigenvalues -- 0.18952 0.19166 0.20100 0.20899 0.21046 Alpha virt. eigenvalues -- 0.21297 0.22206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32538 -1.22277 -1.12321 -0.88560 -0.80912 1 1 C 1S 0.37471 -0.02000 -0.49889 0.40445 0.00475 2 1PX 0.09487 -0.02074 -0.09976 -0.10486 -0.03910 3 1PY -0.10309 0.00834 0.03383 0.08407 0.00557 4 1PZ 0.00178 -0.00037 -0.00216 -0.00149 -0.00092 5 2 C 1S 0.52299 -0.05528 -0.33907 -0.30439 -0.03402 6 1PX -0.09045 0.00356 0.10115 -0.20984 -0.00210 7 1PY -0.05578 0.00791 -0.20457 0.24204 -0.02299 8 1PZ -0.00272 0.00021 0.00157 -0.00192 -0.00033 9 3 C 1S 0.52283 -0.05397 0.33979 -0.30347 0.03837 10 1PX -0.08705 0.00255 -0.11280 -0.22351 0.00565 11 1PY 0.06101 -0.00886 -0.19819 -0.22999 -0.01678 12 1PZ 0.00107 -0.00012 -0.00041 -0.00210 -0.00029 13 4 C 1S 0.37448 -0.01736 0.49895 0.40455 -0.01355 14 1PX 0.10064 -0.02134 0.10186 -0.10871 0.03807 15 1PY 0.09739 -0.00698 0.02809 -0.07774 0.00651 16 1PZ 0.00004 0.00008 -0.00029 -0.00051 -0.00031 17 5 C 1S 0.04918 0.62004 0.00843 -0.02981 -0.48151 18 1PX 0.00588 0.01062 0.00314 0.01490 0.01370 19 1PY 0.01233 0.17711 -0.00630 -0.01315 0.28893 20 1PZ -0.00010 -0.00137 0.00008 0.00011 -0.00225 21 6 C 1S 0.04998 0.62009 -0.01150 -0.02137 0.48169 22 1PX 0.00481 -0.00821 -0.00316 0.01694 0.01671 23 1PY -0.01233 -0.17721 -0.00588 0.01676 0.28920 24 1PZ 0.00006 0.00133 0.00009 -0.00020 -0.00230 25 7 H 1S 0.12795 0.02185 0.15100 0.21581 -0.04049 26 8 H 1S 0.10642 -0.00415 0.18523 0.20854 -0.00950 27 9 H 1S 0.15607 -0.01810 0.12376 -0.17826 0.02290 28 10 H 1S 0.15612 -0.01853 -0.12350 -0.17874 -0.02011 29 11 H 1S 0.12804 0.01969 -0.15131 0.21661 0.04143 30 12 H 1S 0.10648 -0.00515 -0.18523 0.20858 0.00373 31 13 H 1S 0.01768 0.19917 -0.00750 -0.00096 0.29899 32 14 H 1S 0.01706 0.19916 0.00616 -0.00645 -0.29882 33 15 H 1S 0.01697 0.19916 0.00605 -0.00670 -0.29877 34 16 H 1S 0.01763 0.19919 -0.00748 -0.00111 0.29908 6 7 8 9 10 O O O O O Eigenvalues -- -0.69760 -0.61753 -0.58365 -0.55089 -0.52757 1 1 C 1S 0.25602 -0.04014 0.00026 -0.02315 -0.01625 2 1PX -0.29580 -0.15837 -0.00081 0.40576 0.10368 3 1PY 0.14430 -0.33309 0.00138 -0.14882 -0.05114 4 1PZ -0.00791 -0.00594 0.00325 0.01104 0.00285 5 2 C 1S -0.33592 0.00091 -0.00037 0.01668 0.00861 6 1PX -0.12402 -0.32256 0.00111 -0.29537 -0.06207 7 1PY -0.15914 -0.29862 -0.00044 0.29884 0.09314 8 1PZ -0.00702 -0.00855 0.00235 -0.00247 -0.00018 9 3 C 1S 0.33601 0.00085 0.00035 0.01771 0.00350 10 1PX 0.11484 -0.30458 0.00132 -0.31181 -0.06068 11 1PY -0.16600 0.31678 0.00013 -0.28143 -0.08974 12 1PZ -0.00480 0.00275 0.00232 -0.00323 -0.00110 13 4 C 1S -0.25602 -0.04014 -0.00039 -0.02400 -0.01395 14 1PX 0.30382 -0.13895 -0.00086 0.41328 0.11122 15 1PY 0.12667 0.34120 0.00007 0.12724 0.02080 16 1PZ -0.00234 0.00320 0.00325 -0.00348 -0.00106 17 5 C 1S 0.04751 -0.00774 -0.00006 0.01309 0.00694 18 1PX -0.01096 0.02200 0.00611 -0.04935 -0.04822 19 1PY -0.02963 -0.01915 0.00384 0.15537 -0.57943 20 1PZ -0.00019 0.00068 0.54301 0.00046 0.00489 21 6 C 1S -0.04649 -0.01082 0.00003 0.01658 0.00702 22 1PX 0.00551 0.02456 0.00611 -0.06625 0.01356 23 1PY -0.02645 0.01500 0.00390 -0.14750 0.58127 24 1PZ -0.00019 0.00017 0.54313 0.00332 -0.00390 25 7 H 1S -0.24903 0.16039 0.00102 -0.28028 -0.07243 26 8 H 1S -0.19555 -0.25336 -0.00033 -0.10166 -0.02159 27 9 H 1S 0.25996 -0.27972 0.00098 -0.11248 -0.01114 28 10 H 1S -0.25988 -0.27987 0.00047 -0.11337 -0.01283 29 11 H 1S 0.24869 0.16060 0.00005 -0.28160 -0.05985 30 12 H 1S 0.19580 -0.25372 0.00114 -0.09958 -0.04223 31 13 H 1S -0.02721 0.00302 0.32023 -0.05859 0.25580 32 14 H 1S 0.02905 0.00492 0.32009 -0.06075 0.25580 33 15 H 1S 0.02973 0.00392 -0.32013 -0.06179 0.25555 34 16 H 1S -0.02690 0.00245 -0.32019 -0.06051 0.25539 11 12 13 14 15 O O O O O Eigenvalues -- -0.51173 -0.44581 -0.43942 -0.43812 -0.43694 1 1 C 1S -0.03320 0.03184 0.00773 0.00023 0.00487 2 1PX 0.05401 0.38136 0.04608 0.00752 0.11844 3 1PY 0.46853 0.07837 -0.00303 0.01791 0.29938 4 1PZ 0.01369 -0.05298 0.41955 -0.00799 0.00953 5 2 C 1S -0.03776 -0.07740 -0.01231 0.00199 0.03612 6 1PX 0.28482 -0.32511 -0.07142 -0.00894 -0.15691 7 1PY 0.01400 0.02919 0.00036 -0.02207 -0.38040 8 1PZ 0.02057 -0.09824 0.55771 -0.01552 -0.00265 9 3 C 1S 0.03806 0.07696 0.01186 0.00223 0.03745 10 1PX -0.28623 0.32978 0.06265 -0.00713 -0.12742 11 1PY 0.02768 0.00288 -0.00877 0.02310 0.38901 12 1PZ 0.01526 -0.09219 0.55838 -0.01989 0.00803 13 4 C 1S 0.03253 -0.03241 -0.00788 0.00051 0.00462 14 1PX -0.02345 -0.37531 -0.05497 0.00409 0.09255 15 1PY 0.47220 0.10532 0.00386 -0.01687 -0.30371 16 1PZ 0.01292 -0.05978 0.41774 -0.01791 -0.00133 17 5 C 1S -0.00681 -0.01517 -0.00221 0.00042 0.00815 18 1PX 0.00585 0.02213 0.00436 -0.01316 -0.14543 19 1PY -0.00985 0.00269 0.00048 -0.00374 -0.00741 20 1PZ -0.00068 0.00274 -0.01751 -0.46242 0.02855 21 6 C 1S 0.00681 0.01445 0.00191 0.00069 0.01049 22 1PX -0.00382 -0.00580 0.00067 -0.00296 -0.14589 23 1PY 0.01857 0.01473 0.00175 0.00476 0.02404 24 1PZ -0.00091 -0.00312 0.01095 0.46264 -0.02516 25 7 H 1S 0.15835 0.31619 0.04694 -0.01210 -0.22262 26 8 H 1S -0.36188 -0.13143 -0.01529 0.01694 0.29930 27 9 H 1S -0.18915 0.32605 0.05838 -0.01402 -0.24725 28 10 H 1S 0.18860 -0.32188 -0.05507 -0.01505 -0.25419 29 11 H 1S -0.16052 -0.31305 -0.04407 -0.01399 -0.22949 30 12 H 1S 0.36057 0.12624 0.01130 0.01796 0.30184 31 13 H 1S 0.01016 0.00833 0.01147 0.37745 -0.01009 32 14 H 1S 0.00106 -0.00435 -0.01422 -0.37610 0.03230 33 15 H 1S 0.00180 -0.00920 0.01202 0.37730 -0.01141 34 16 H 1S 0.01110 0.01344 -0.00875 -0.37604 0.03328 16 17 18 19 20 O O V V V Eigenvalues -- -0.38825 -0.34168 0.01925 0.04837 0.08709 1 1 C 1S -0.02254 0.00117 -0.00115 0.02488 0.00259 2 1PX 0.07675 0.01714 -0.01766 -0.03492 -0.00876 3 1PY 0.06395 0.00389 -0.00459 -0.01424 -0.00540 4 1PZ 0.00393 -0.56282 0.56658 -0.00040 0.42703 5 2 C 1S 0.01474 -0.00022 0.00018 -0.00386 0.00027 6 1PX -0.04121 0.00920 0.01091 0.00151 0.01898 7 1PY -0.04789 0.00349 0.00400 -0.00993 0.00515 8 1PZ -0.00076 -0.42705 -0.42325 -0.00028 -0.56249 9 3 C 1S 0.01410 -0.00022 -0.00018 0.00334 0.00031 10 1PX -0.04341 0.00109 -0.00280 -0.00225 0.00822 11 1PY 0.04941 -0.00381 0.00440 -0.00969 -0.00594 12 1PZ -0.00082 0.42802 -0.42224 -0.00102 0.56329 13 4 C 1S -0.02419 0.00117 0.00117 -0.02237 0.00253 14 1PX 0.08205 0.00648 0.00687 0.03031 -0.00052 15 1PY -0.07171 -0.00461 -0.00532 -0.01455 0.00569 16 1PZ -0.00316 0.56311 0.56653 0.00063 -0.42805 17 5 C 1S 0.00284 0.00003 0.00001 0.00282 0.00003 18 1PX 0.68662 0.00153 -0.00124 0.70431 0.00030 19 1PY -0.04166 -0.00021 0.00008 -0.03625 0.00001 20 1PZ -0.00701 -0.00367 -0.00191 -0.00754 0.00106 21 6 C 1S 0.00331 0.00018 -0.00014 -0.00298 -0.00017 22 1PX 0.68740 0.00147 0.00103 -0.70385 -0.00052 23 1PY -0.03125 0.00014 -0.00018 0.03850 -0.00007 24 1PZ -0.00760 0.00373 -0.00220 0.00757 -0.00139 25 7 H 1S -0.06736 -0.00063 0.00002 0.02396 0.00051 26 8 H 1S 0.06201 -0.00069 -0.00068 0.00487 -0.00172 27 9 H 1S -0.05633 -0.00346 -0.00324 -0.01174 -0.00639 28 10 H 1S -0.05127 -0.00345 0.00324 0.01310 -0.00637 29 11 H 1S -0.06162 -0.00062 -0.00003 -0.02708 0.00047 30 12 H 1S 0.05909 -0.00069 0.00066 -0.00609 -0.00177 31 13 H 1S 0.00204 0.00267 0.00042 0.00305 0.00021 32 14 H 1S 0.00242 -0.00258 0.00042 -0.00285 0.00010 33 15 H 1S 0.00199 0.00269 -0.00040 -0.00280 -0.00019 34 16 H 1S 0.00232 -0.00249 -0.00038 0.00314 -0.00006 21 22 23 24 25 V V V V V Eigenvalues -- 0.14432 0.14700 0.14753 0.15838 0.15973 1 1 C 1S -0.00003 0.10863 0.02804 -0.02786 -0.26827 2 1PX 0.00115 0.18881 -0.22413 0.00689 0.05121 3 1PY 0.00112 0.26858 -0.13586 0.00582 0.08932 4 1PZ 0.00192 0.00843 -0.00419 0.00048 0.00323 5 2 C 1S -0.00020 -0.21203 -0.16958 0.03654 0.33765 6 1PX 0.00097 0.14412 -0.28999 0.01458 0.13145 7 1PY 0.00133 0.38739 -0.06678 -0.00130 0.04574 8 1PZ -0.00082 0.00690 -0.01463 0.00023 0.00284 9 3 C 1S 0.00076 0.22902 -0.14341 -0.03500 -0.33842 10 1PX 0.00014 -0.08971 -0.29654 -0.00852 -0.13210 11 1PY 0.00102 0.38391 0.12627 -0.00121 0.05342 12 1PZ -0.00053 0.00337 0.00972 -0.00004 0.00054 13 4 C 1S -0.00017 -0.11049 0.01434 0.03248 0.26514 14 1PX -0.00016 -0.14827 -0.23282 -0.00592 -0.04680 15 1PY 0.00056 0.26038 0.17766 0.00415 0.09427 16 1PZ 0.00148 0.00507 0.00066 0.00017 0.00232 17 5 C 1S 0.00028 -0.00373 -0.00054 -0.40489 0.04626 18 1PX 0.00502 0.01775 0.01424 0.01570 0.03380 19 1PY 0.00317 -0.00039 0.00088 0.13692 -0.01900 20 1PZ 0.45244 -0.00157 0.00081 -0.00048 -0.00055 21 6 C 1S -0.00058 0.00319 0.00678 0.40585 -0.04716 22 1PX 0.00495 -0.01876 0.01599 -0.00107 -0.03432 23 1PY 0.00288 0.00071 -0.00180 0.13855 -0.01787 24 1PZ 0.45304 -0.00112 0.00048 -0.00072 0.00027 25 7 H 1S -0.00021 -0.15345 -0.29529 -0.03526 -0.31050 26 8 H 1S 0.00075 0.36670 0.17368 -0.02389 -0.12555 27 9 H 1S -0.00034 0.05527 0.44435 0.03543 0.40732 28 10 H 1S -0.00125 -0.10345 0.43801 -0.04215 -0.40356 29 11 H 1S 0.00151 0.18495 -0.27893 0.03476 0.31086 30 12 H 1S -0.00120 -0.38438 0.13154 0.01825 0.13002 31 13 H 1S -0.38367 -0.00544 0.00300 -0.39513 0.03950 32 14 H 1S -0.38416 0.00742 0.00835 0.39331 -0.03766 33 15 H 1S 0.38360 0.00492 0.00962 0.39428 -0.03853 34 16 H 1S 0.38476 -0.00788 0.00432 -0.39457 0.03879 26 27 28 29 30 V V V V V Eigenvalues -- 0.17171 0.18354 0.18952 0.19166 0.20100 1 1 C 1S -0.39471 -0.00899 -0.20166 0.11356 -0.00036 2 1PX 0.09068 -0.00080 0.30244 -0.10294 0.00000 3 1PY -0.16430 -0.01774 -0.18536 -0.42059 0.00025 4 1PZ 0.00189 -0.00040 0.00659 -0.00844 -0.00095 5 2 C 1S 0.05113 0.00336 -0.27112 -0.00735 0.00008 6 1PX -0.11662 0.00915 -0.10411 0.32706 -0.00030 7 1PY 0.09070 0.00650 0.07948 0.02221 0.00031 8 1PZ -0.00463 0.00049 -0.00123 0.01265 0.00053 9 3 C 1S 0.05576 0.00747 0.26912 -0.00148 0.00030 10 1PX -0.12014 0.01113 0.10348 0.32617 -0.00025 11 1PY -0.08310 -0.00721 0.07625 -0.03763 0.00001 12 1PZ 0.00242 -0.00027 0.00086 -0.00657 -0.00047 13 4 C 1S -0.39520 -0.00717 0.20315 0.11730 -0.00013 14 1PX 0.09789 -0.00359 -0.30996 -0.08437 -0.00018 15 1PY 0.15724 0.01559 -0.17635 0.42160 -0.00044 16 1PZ -0.00009 0.00024 0.00073 0.00680 0.00076 17 5 C 1S -0.00006 -0.33489 0.00867 0.01671 -0.00021 18 1PX -0.01578 0.01851 0.02770 0.01097 0.00592 19 1PY -0.00344 0.32530 -0.01136 -0.01664 0.00384 20 1PZ -0.00009 -0.00312 -0.00044 0.00050 0.53412 21 6 C 1S 0.00237 -0.33324 -0.00451 0.01820 -0.00034 22 1PX -0.01883 -0.01591 -0.02738 0.01387 -0.00600 23 1PY 0.00924 -0.32595 -0.00597 0.00971 -0.00424 24 1PZ 0.00021 0.00274 0.00052 -0.00059 -0.53364 25 7 H 1S 0.31218 -0.00367 -0.34271 -0.26472 0.00012 26 8 H 1S 0.43076 0.01690 -0.26866 0.25379 -0.00024 27 9 H 1S 0.02268 -0.01587 -0.22783 -0.24157 -0.00002 28 10 H 1S 0.02711 -0.01119 0.23366 -0.23820 0.00005 29 11 H 1S 0.31268 -0.00053 0.34582 -0.25841 0.00033 30 12 H 1S 0.43144 0.01979 0.26052 0.25926 0.00001 31 13 H 1S -0.01570 0.37418 -0.00070 -0.00955 0.32806 32 14 H 1S -0.01042 0.37580 -0.00361 -0.01231 -0.32787 33 15 H 1S -0.01051 0.37497 -0.00426 -0.01190 0.32816 34 16 H 1S -0.01580 0.37435 -0.00082 -0.00985 -0.32715 31 32 33 34 V V V V Eigenvalues -- 0.20899 0.21046 0.21297 0.22206 1 1 C 1S 0.00131 0.15297 -0.04315 -0.23531 2 1PX 0.00581 0.43289 -0.23596 -0.25656 3 1PY -0.00884 -0.16768 -0.26720 0.26037 4 1PZ 0.00006 0.00957 -0.00908 -0.00576 5 2 C 1S -0.00895 -0.31720 -0.12019 0.10933 6 1PX 0.00440 0.13555 0.13729 -0.46587 7 1PY 0.00179 -0.30147 0.46996 0.22638 8 1PZ 0.00019 0.00254 0.00799 -0.00778 9 3 C 1S -0.00339 -0.32086 0.11252 -0.11118 10 1PX 0.00375 0.15211 -0.10723 0.47976 11 1PY 0.01285 0.27932 0.48420 0.20064 12 1PZ 0.00006 -0.00002 0.00573 0.00096 13 4 C 1S 0.00691 0.14945 0.04641 0.23640 14 1PX 0.00834 0.43631 0.23146 0.27390 15 1PY -0.00001 0.14861 -0.27849 0.24646 16 1PZ -0.00005 -0.00135 -0.00494 -0.00087 17 5 C 1S 0.31404 -0.01131 -0.00820 -0.00008 18 1PX 0.03161 -0.00575 -0.01289 0.00383 19 1PY 0.62846 -0.00798 -0.00583 -0.00150 20 1PZ -0.00464 0.00029 0.00006 -0.00005 21 6 C 1S -0.31455 0.00002 0.00735 0.00035 22 1PX 0.03508 -0.00781 0.01129 -0.00372 23 1PY 0.62773 -0.01429 -0.00702 -0.00107 24 1PZ -0.00495 -0.00007 0.00002 0.00007 25 7 H 1S -0.00032 0.15090 0.20328 -0.03214 26 8 H 1S -0.00425 0.00455 -0.22685 0.02087 27 9 H 1S 0.00356 0.17985 0.14599 -0.16289 28 10 H 1S 0.00203 0.18138 -0.14101 0.16344 29 11 H 1S 0.00130 0.15386 -0.19832 0.03280 30 12 H 1S 0.00492 -0.00206 0.22582 -0.02066 31 13 H 1S -0.05108 0.00302 0.00107 -0.00111 32 14 H 1S 0.05160 0.00131 -0.00045 0.00086 33 15 H 1S 0.05179 0.00162 -0.00040 0.00080 34 16 H 1S -0.05120 0.00259 0.00137 -0.00110 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24794 2 1PX -0.05549 0.98124 3 1PY 0.03978 0.03527 0.99040 4 1PZ -0.00109 0.00046 0.00085 0.99241 5 2 C 1S 0.30987 0.39602 -0.31051 0.00791 1.21529 6 1PX -0.40090 -0.33745 0.38051 -0.03242 0.05409 7 1PY 0.28258 0.35764 -0.12421 -0.00042 0.01711 8 1PZ -0.00796 -0.03251 -0.00030 0.96001 0.00171 9 3 C 1S -0.01683 -0.01470 0.02645 0.00023 0.26751 10 1PX 0.00783 0.00469 0.00891 0.00131 -0.00981 11 1PY -0.03708 -0.04377 0.03549 -0.00125 0.46885 12 1PZ -0.00013 -0.00118 0.00104 -0.00261 0.00548 13 4 C 1S -0.01892 0.00574 0.01071 -0.00177 -0.01684 14 1PX 0.00507 -0.01686 -0.00057 -0.00516 -0.01618 15 1PY -0.01103 0.00185 0.00527 0.00144 -0.02558 16 1PZ 0.00187 0.01005 0.00097 -0.27647 -0.00051 17 5 C 1S -0.00152 0.00212 0.00117 0.00004 0.00030 18 1PX -0.02177 0.03403 0.01286 0.00110 0.00348 19 1PY 0.00118 -0.00125 -0.00049 -0.00003 -0.00046 20 1PZ 0.00024 -0.00042 -0.00015 0.00058 -0.00002 21 6 C 1S -0.01206 0.01365 0.00452 0.00048 0.00171 22 1PX -0.00809 0.00122 0.00126 0.00031 0.00188 23 1PY -0.00541 0.00616 0.00233 0.00025 0.00080 24 1PZ 0.00022 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-0.00035 -0.00214 -0.00041 0.00771 17 5 C 1S -0.00014 -0.00037 0.00000 0.00159 -0.00150 18 1PX -0.00537 0.00361 -0.00042 0.00209 0.00197 19 1PY 0.00032 -0.00019 0.00005 -0.00091 0.00065 20 1PZ 0.00007 -0.00005 -0.00021 0.00001 -0.00007 21 6 C 1S -0.00153 0.00163 -0.00019 0.00050 -0.00032 22 1PX 0.00221 -0.00059 0.00003 0.00355 -0.00557 23 1PY -0.00090 0.00126 -0.00015 0.00001 0.00041 24 1PZ 0.00004 0.00001 -0.00207 -0.00005 0.00005 25 7 H 1S 0.00355 0.03235 0.00009 -0.03434 0.06204 26 8 H 1S -0.01246 -0.08977 -0.00094 -0.04919 0.05842 27 9 H 1S 0.00953 0.06721 -0.00004 0.54637 0.72510 28 10 H 1S 0.74411 0.31232 0.02288 -0.04800 0.00559 29 11 H 1S 0.05951 -0.04533 0.00118 -0.02279 0.00167 30 12 H 1S 0.05663 -0.03218 0.00111 0.05855 -0.00727 31 13 H 1S -0.00075 0.00086 -0.00057 0.00040 -0.00018 32 14 H 1S -0.00021 -0.00023 0.00019 0.00078 -0.00083 33 15 H 1S -0.00019 -0.00021 -0.00021 0.00075 -0.00080 34 16 H 1S -0.00077 0.00087 0.00049 0.00041 -0.00018 11 12 13 14 15 11 1PY 0.93317 12 1PZ -0.00087 1.00846 13 4 C 1S -0.25886 0.00039 1.24808 14 1PX -0.34272 0.00781 -0.05800 0.97759 15 1PY -0.08227 -0.00842 -0.03633 -0.03485 0.99453 16 1PZ -0.00810 0.96075 0.00004 -0.00067 0.00023 17 5 C 1S -0.00154 0.00001 -0.01136 0.01229 -0.00488 18 1PX 0.00045 -0.00004 -0.00929 0.00318 -0.00278 19 1PY 0.00087 0.00000 0.00486 -0.00450 0.00212 20 1PZ -0.00003 -0.00184 -0.00016 0.00030 -0.00013 21 6 C 1S 0.00026 0.00001 -0.00282 0.00372 -0.00201 22 1PX -0.00376 0.00005 -0.02250 0.03329 -0.01439 23 1PY 0.00045 -0.00002 0.00194 -0.00337 0.00145 24 1PZ 0.00002 -0.00030 0.00019 -0.00027 0.00012 25 7 H 1S 0.04187 -0.00005 0.54184 -0.74038 0.33285 26 8 H 1S 0.02879 -0.00006 0.54462 0.05904 -0.81139 27 9 H 1S -0.35484 -0.00927 -0.04272 -0.05931 -0.03922 28 10 H 1S -0.06764 0.00018 0.04570 0.05087 0.03724 29 11 H 1S -0.03254 -0.00005 0.00469 0.00523 0.01229 30 12 H 1S 0.09032 0.00076 0.00486 -0.01057 0.00218 31 13 H 1S 0.00029 0.00009 -0.00077 0.00066 -0.00026 32 14 H 1S -0.00076 -0.00053 -0.00448 0.00530 -0.00334 33 15 H 1S -0.00074 0.00055 -0.00423 0.00499 -0.00318 34 16 H 1S 0.00029 -0.00012 -0.00077 0.00064 -0.00026 16 17 18 19 20 16 1PZ 0.99142 17 5 C 1S -0.00019 1.24516 18 1PX 0.00005 -0.00288 0.99856 19 1PY 0.00005 -0.06353 -0.00316 0.95651 20 1PZ 0.00094 0.00048 0.00025 0.00047 1.01983 21 6 C 1S 0.00003 0.30701 0.02668 0.49963 -0.00384 22 1PX -0.00046 -0.02652 0.99327 -0.08610 -0.00861 23 1PY 0.00012 -0.49960 -0.08488 -0.61281 0.00641 24 1PZ 0.00077 0.00382 -0.00867 0.00642 0.16019 25 7 H 1S 0.01029 0.01789 0.04424 -0.00699 -0.00008 26 8 H 1S -0.00924 0.00177 0.00100 -0.00076 0.00004 27 9 H 1S 0.00044 -0.00243 -0.00064 0.00107 -0.00006 28 10 H 1S -0.00448 -0.00020 -0.00800 0.00035 0.00010 29 11 H 1S -0.00092 0.00236 0.01013 0.00132 -0.00016 30 12 H 1S -0.00079 0.00075 0.00754 -0.00002 -0.00008 31 13 H 1S 0.00029 -0.04021 -0.00528 -0.06980 -0.00173 32 14 H 1S 0.00121 0.54193 -0.01558 -0.41430 0.70100 33 15 H 1S -0.00137 0.54194 -0.03101 -0.42420 -0.69455 34 16 H 1S -0.00027 -0.04021 -0.00528 -0.06979 0.00285 21 22 23 24 25 21 6 C 1S 1.24519 22 1PX 0.00397 0.99953 23 1PY 0.06342 -0.00145 0.95643 24 1PZ -0.00045 0.00021 0.00052 1.01978 25 7 H 1S 0.00390 0.01380 -0.00364 -0.00004 0.88181 26 8 H 1S 0.00109 0.00704 -0.00089 -0.00006 -0.09117 27 9 H 1S -0.00054 -0.00801 0.00075 0.00007 0.11297 28 10 H 1S -0.00263 -0.00009 -0.00140 0.00005 0.00286 29 11 H 1S 0.01793 0.04403 0.00537 -0.00080 0.03012 30 12 H 1S 0.00193 0.00009 0.00099 -0.00006 -0.00387 31 13 H 1S 0.54189 0.02874 0.42430 0.69455 0.00195 32 14 H 1S -0.04024 0.00225 0.06995 -0.00277 0.01176 33 15 H 1S -0.04023 0.00231 0.07001 0.00174 0.01114 34 16 H 1S 0.54185 0.01321 0.41441 -0.70100 0.00188 26 27 28 29 30 26 8 H 1S 0.88929 27 9 H 1S -0.03821 0.88183 28 10 H 1S -0.02872 -0.02687 0.88178 29 11 H 1S -0.00388 0.00287 0.11300 0.88240 30 12 H 1S 0.00920 -0.02872 -0.03816 -0.09130 0.88921 31 13 H 1S 0.00013 -0.00016 -0.00147 0.01317 0.00233 32 14 H 1S 0.00220 -0.00139 -0.00017 0.00149 0.00011 33 15 H 1S 0.00216 -0.00133 -0.00017 0.00148 0.00008 34 16 H 1S 0.00012 -0.00015 -0.00150 0.01357 0.00228 31 32 33 34 31 13 H 1S 0.88894 32 14 H 1S -0.04235 0.88902 33 15 H 1S 0.11778 -0.09110 0.88907 34 16 H 1S -0.09121 0.11779 -0.04236 0.88908 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24794 2 1PX 0.00000 0.98124 3 1PY 0.00000 0.00000 0.99040 4 1PZ 0.00000 0.00000 0.00000 0.99241 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.21529 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98279 7 1PY 0.00000 0.93033 8 1PZ 0.00000 0.00000 1.00776 9 3 C 1S 0.00000 0.00000 0.00000 1.21528 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97988 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93317 12 1PZ 0.00000 1.00846 13 4 C 1S 0.00000 0.00000 1.24808 14 1PX 0.00000 0.00000 0.00000 0.97759 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99453 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99142 17 5 C 1S 0.00000 1.24516 18 1PX 0.00000 0.00000 0.99856 19 1PY 0.00000 0.00000 0.00000 0.95651 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01983 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.24519 22 1PX 0.00000 0.99953 23 1PY 0.00000 0.00000 0.95643 24 1PZ 0.00000 0.00000 0.00000 1.01978 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.88181 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.88929 27 9 H 1S 0.00000 0.88183 28 10 H 1S 0.00000 0.00000 0.88178 29 11 H 1S 0.00000 0.00000 0.00000 0.88240 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.88921 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.88894 32 14 H 1S 0.00000 0.88902 33 15 H 1S 0.00000 0.00000 0.88907 34 16 H 1S 0.00000 0.00000 0.00000 0.88908 Gross orbital populations: 1 1 1 C 1S 1.24794 2 1PX 0.98124 3 1PY 0.99040 4 1PZ 0.99241 5 2 C 1S 1.21529 6 1PX 0.98279 7 1PY 0.93033 8 1PZ 1.00776 9 3 C 1S 1.21528 10 1PX 0.97988 11 1PY 0.93317 12 1PZ 1.00846 13 4 C 1S 1.24808 14 1PX 0.97759 15 1PY 0.99453 16 1PZ 0.99142 17 5 C 1S 1.24516 18 1PX 0.99856 19 1PY 0.95651 20 1PZ 1.01983 21 6 C 1S 1.24519 22 1PX 0.99953 23 1PY 0.95643 24 1PZ 1.01978 25 7 H 1S 0.88181 26 8 H 1S 0.88929 27 9 H 1S 0.88183 28 10 H 1S 0.88178 29 11 H 1S 0.88240 30 12 H 1S 0.88921 31 13 H 1S 0.88894 32 14 H 1S 0.88902 33 15 H 1S 0.88907 34 16 H 1S 0.88908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211981 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136165 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211634 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.220072 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220937 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.881808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.889287 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.881826 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.881781 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.882404 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889213 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888942 0.000000 0.000000 0.000000 14 H 0.000000 0.889019 0.000000 0.000000 15 H 0.000000 0.000000 0.889069 0.000000 16 H 0.000000 0.000000 0.000000 0.889076 Mulliken charges: 1 1 C -0.211981 2 C -0.136165 3 C -0.136786 4 C -0.211634 5 C -0.220072 6 C -0.220937 7 H 0.118192 8 H 0.110713 9 H 0.118174 10 H 0.118219 11 H 0.117596 12 H 0.110787 13 H 0.111058 14 H 0.110981 15 H 0.110931 16 H 0.110924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016402 2 C -0.017946 3 C -0.018612 4 C 0.017271 5 C 0.001840 6 C 0.001045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1583 Y= -0.0014 Z= 0.0000 Tot= 0.1583 N-N= 1.290013145626D+02 E-N=-2.140431337391D+02 KE=-2.112097527046D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.325381 -1.203363 2 O -1.222767 -1.103269 3 O -1.123209 -1.013943 4 O -0.885599 -0.826065 5 O -0.809123 -0.772491 6 O -0.697598 -0.665833 7 O -0.617535 -0.578812 8 O -0.583650 -0.554413 9 O -0.550888 -0.479409 10 O -0.527568 -0.461523 11 O -0.511733 -0.485077 12 O -0.445807 -0.441616 13 O -0.439416 -0.404214 14 O -0.438124 -0.453400 15 O -0.436939 -0.431379 16 O -0.388252 -0.356373 17 O -0.341681 -0.329309 18 V 0.019251 -0.237244 19 V 0.048373 -0.213614 20 V 0.087094 -0.191270 21 V 0.144316 -0.245392 22 V 0.146999 -0.213824 23 V 0.147531 -0.254996 24 V 0.158376 -0.269200 25 V 0.159729 -0.267480 26 V 0.171712 -0.252596 27 V 0.183536 -0.228040 28 V 0.189522 -0.218357 29 V 0.191655 -0.187933 30 V 0.201003 -0.184142 31 V 0.208990 -0.101317 32 V 0.210463 -0.131065 33 V 0.212973 -0.143402 34 V 0.222059 -0.105553 Total kinetic energy from orbitals=-2.112097527046D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RAM1|ZDO|C6H10|CAH12|17-Nov-2015|0 ||# opt freq am1 geom=connectivity gfprint pop=full||Title Card Requir ed||0,1|C,-0.9384255205,0.7642852853,-1.036236027|C,-2.2176077091,0.40 4764048,-0.9072408797|C,-2.7628674509,-0.4182462728,0.1539032594|C,-2. 0641293061,-0.977250655,1.1446030236|C,1.4390101524,-0.8952909042,1.96 35394205|C,1.9047294337,-0.1190694504,0.9941220398|H,-0.975609116,-0.8 639140407,1.2545883219|H,-2.5454189686,-1.5915114788,1.9167854009|H,-3 .8561592838,-0.5712979994,0.0985119936|H,-2.960992536,0.7430772056,-1. 6520296022|H,-0.1523297931,0.4615822669,-0.3291960311|H,-0.5950939423, 1.3925185585,-1.8684773701|H,2.2496165585,-0.516254384,0.0297926909|H, 1.3669432331,-1.9870734177,1.8666084614|H,1.0953037821,-0.4982215063,2 .9282916259|H,1.9781199867,0.9726135751,1.0915521322||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0739915|RMSD=4.978e-009|RMSF=9.096e-006|Dipole =0.0560363,-0.0075405,0.0261371|PG=C01 [X(C6H10)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 15:24:15 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9384255205,0.7642852853,-1.036236027 C,0,-2.2176077091,0.404764048,-0.9072408797 C,0,-2.7628674509,-0.4182462728,0.1539032594 C,0,-2.0641293061,-0.977250655,1.1446030236 C,0,1.4390101524,-0.8952909042,1.9635394205 C,0,1.9047294337,-0.1190694504,0.9941220398 H,0,-0.975609116,-0.8639140407,1.2545883219 H,0,-2.5454189686,-1.5915114788,1.9167854009 H,0,-3.8561592838,-0.5712979994,0.0985119936 H,0,-2.960992536,0.7430772056,-1.6520296022 H,0,-0.1523297931,0.4615822669,-0.3291960311 H,0,-0.5950939423,1.3925185585,-1.8684773701 H,0,2.2496165585,-0.516254384,0.0297926909 H,0,1.3669432331,-1.9870734177,1.8666084614 H,0,1.0953037821,-0.4982215063,2.9282916259 H,0,1.9781199867,0.9726135751,1.0915521322 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0998 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4494 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1053 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.335 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1053 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0999 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0978 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3263 calculate D2E/DX2 analytically ! ! R11 R(5,7) 2.5167 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0984 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.0984 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.5139 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0985 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0985 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 123.275 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.8053 calculate D2E/DX2 analytically ! ! A3 A(11,1,12) 114.9197 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.7425 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.7943 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 114.4632 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.7457 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 114.4589 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.7954 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 123.301 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.7898 calculate D2E/DX2 analytically ! ! A12 A(7,4,8) 114.9091 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 97.1055 calculate D2E/DX2 analytically ! ! A14 A(6,5,14) 122.699 calculate D2E/DX2 analytically ! ! A15 A(6,5,15) 122.7015 calculate D2E/DX2 analytically ! ! A16 A(7,5,14) 85.6751 calculate D2E/DX2 analytically ! ! A17 A(7,5,15) 86.7149 calculate D2E/DX2 analytically ! ! A18 A(14,5,15) 114.5995 calculate D2E/DX2 analytically ! ! A19 A(5,6,11) 103.4499 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 122.7025 calculate D2E/DX2 analytically ! ! A21 A(5,6,16) 122.7005 calculate D2E/DX2 analytically ! ! A22 A(11,6,13) 83.0105 calculate D2E/DX2 analytically ! ! A23 A(11,6,16) 82.6351 calculate D2E/DX2 analytically ! ! A24 A(13,6,16) 114.5969 calculate D2E/DX2 analytically ! ! A25 A(1,11,6) 170.7083 calculate D2E/DX2 analytically ! ! A26 L(4,7,5,1,-1) 192.4516 calculate D2E/DX2 analytically ! ! A27 L(4,7,5,1,-2) 179.1248 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 0.0113 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,10) 179.9346 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -179.9601 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,10) -0.0368 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,6) 163.6546 calculate D2E/DX2 analytically ! ! D6 D(12,1,11,6) -16.3722 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -2.1246 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 177.9478 calculate D2E/DX2 analytically ! ! D9 D(10,2,3,4) 177.9485 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,9) -1.979 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,7) 0.0076 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) -179.9641 calculate D2E/DX2 analytically ! ! D13 D(9,3,4,7) 179.9317 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,8) -0.0401 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 0.5523 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) -121.6331 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,15) 122.835 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,6) -178.9083 calculate D2E/DX2 analytically ! ! D19 D(8,4,5,14) 58.9063 calculate D2E/DX2 analytically ! ! D20 D(8,4,5,15) -56.6256 calculate D2E/DX2 analytically ! ! D21 D(7,5,6,11) 0.8541 calculate D2E/DX2 analytically ! ! D22 D(7,5,6,13) -89.4245 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,16) 90.6771 calculate D2E/DX2 analytically ! ! D24 D(14,5,6,11) 90.2648 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,13) -0.0137 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,16) -179.9121 calculate D2E/DX2 analytically ! ! D27 D(15,5,6,11) -89.7995 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,13) 179.922 calculate D2E/DX2 analytically ! ! D29 D(15,5,6,16) 0.0236 calculate D2E/DX2 analytically ! ! D30 D(5,6,11,1) -163.3506 calculate D2E/DX2 analytically ! ! D31 D(13,6,11,1) -41.3214 calculate D2E/DX2 analytically ! ! D32 D(16,6,11,1) 74.6985 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938426 0.764285 -1.036236 2 6 0 -2.217608 0.404764 -0.907241 3 6 0 -2.762867 -0.418246 0.153903 4 6 0 -2.064129 -0.977251 1.144603 5 6 0 1.439010 -0.895291 1.963539 6 6 0 1.904729 -0.119069 0.994122 7 1 0 -0.975609 -0.863914 1.254588 8 1 0 -2.545419 -1.591511 1.916785 9 1 0 -3.856159 -0.571298 0.098512 10 1 0 -2.960993 0.743077 -1.652030 11 1 0 -0.152330 0.461582 -0.329196 12 1 0 -0.595094 1.392519 -1.868477 13 1 0 2.249617 -0.516254 0.029793 14 1 0 1.366943 -1.987073 1.866608 15 1 0 1.095304 -0.498222 2.928292 16 1 0 1.978120 0.972614 1.091552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334992 0.000000 3 C 2.478588 1.449373 0.000000 4 C 3.009355 2.478625 1.334993 0.000000 5 C 4.171936 4.827254 4.599797 3.598522 0.000000 6 C 3.603637 4.569819 4.752045 4.063368 1.326342 7 H 2.810746 2.797429 2.145791 1.099917 2.516740 8 H 4.105185 3.473860 2.128753 1.097826 4.045069 9 H 3.403617 2.156174 1.105342 2.114350 5.623355 10 H 2.114339 1.105345 2.156228 3.403681 5.925927 11 H 1.099764 2.145399 2.796854 2.810214 3.103241 12 H 1.097807 2.128893 3.473922 4.105183 4.904692 13 H 3.597195 4.656436 5.014978 4.479255 2.130758 14 H 4.616406 5.124854 4.738134 3.648738 1.098444 15 H 4.631140 5.148017 4.752800 3.659649 1.098428 16 H 3.616230 4.682068 5.028980 4.488270 2.130744 6 7 8 9 10 6 C 0.000000 7 H 2.986467 0.000000 8 H 4.777365 1.852621 0.000000 9 H 5.847604 3.117644 2.462721 0.000000 10 H 5.605414 3.869444 4.284792 2.365016 0.000000 11 H 2.513925 2.223309 3.871240 3.868867 3.117325 12 H 4.090048 3.871669 5.199655 4.284877 2.462945 13 H 1.098469 3.467430 5.263961 6.106411 5.618264 14 H 2.130701 2.669009 3.932628 5.693100 6.210118 15 H 2.130713 2.687693 3.933610 5.703506 6.242892 16 H 1.098477 3.481943 5.264803 6.116258 5.654623 11 12 13 14 15 11 H 0.000000 12 H 1.852585 0.000000 13 H 2.618088 3.916532 0.000000 14 H 3.622936 5.405747 2.513228 0.000000 15 H 3.617878 5.425987 3.119945 1.848686 0.000000 16 H 2.611225 3.944556 1.848722 3.119935 2.513231 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 0.929538 1.505250 -0.009837 2 6 0 1.989690 0.694192 0.011694 3 6 0 1.947845 -0.754489 -0.004277 4 6 0 0.842319 -1.502832 -0.002823 5 6 0 -2.650430 -0.636840 0.008094 6 6 0 -2.580103 0.687598 -0.002054 7 1 0 -0.173039 -1.080129 0.010915 8 1 0 0.886406 -2.599705 -0.015009 9 1 0 2.940329 -1.240886 -0.017379 10 1 0 3.008239 1.122373 0.043426 11 1 0 -0.107841 1.141581 -0.042542 12 1 0 1.036494 2.597751 0.003678 13 1 0 -2.539151 1.286802 0.917680 14 1 0 -2.672189 -1.222828 0.936923 15 1 0 -2.692638 -1.235939 -0.911603 16 1 0 -2.559758 1.273703 -0.930880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7600359 1.5464123 1.1861310 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.756572318026 2.844510990237 -0.018588885894 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 C2 Shell 2 SP 6 bf 5 - 8 3.759969414198 1.311832063919 0.022099292508 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 C3 Shell 3 SP 6 bf 9 - 12 3.680893272274 -1.425777178256 -0.008081886888 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 13 - 16 1.591752199496 -2.839940718344 -0.005334101162 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 C5 Shell 5 SP 6 bf 17 - 20 -5.008587715711 -1.203452756954 0.015296188171 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 C6 Shell 6 SP 6 bf 21 - 24 -4.875688965405 1.299371886292 -0.003881606574 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 H7 Shell 7 S 6 bf 25 - 25 -0.326996017094 -2.041147594461 0.020626160117 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 H8 Shell 8 S 6 bf 26 - 26 1.675064704263 -4.912729567050 -0.028363516530 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 H9 Shell 9 S 6 bf 27 - 27 5.556417482417 -2.344935349466 -0.032840959182 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 28 - 28 5.684747279858 2.120976757652 0.082064076579 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 H11 Shell 11 S 6 bf 29 - 29 -0.203790614165 2.157275195590 -0.080393605713 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 H12 Shell 12 S 6 bf 30 - 30 1.958688932300 4.909037568085 0.006949834417 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 31 - 31 -4.798299993160 2.431703575369 1.734164566533 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 H14 Shell 14 S 6 bf 32 - 32 -5.049705955527 -2.310810119477 1.770527898608 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 H15 Shell 15 S 6 bf 33 - 33 -5.088347508777 -2.335586262570 -1.722680372805 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 -4.837241447378 2.406950074967 -1.759108082987 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 129.0013145626 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\cah12\Desktop\Yr3 Transition Structures\Reactantsproductofdielsalder(AM1)MO2.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) = 0.739914732578E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 1.0035 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=3.26D-01 Max=3.66D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.79D-02 Max=2.41D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.14D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.62D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.01D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.83D-06 Max=3.97D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=8.88D-07 Max=4.70D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 3 RMS=7.66D-08 Max=4.97D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.13D-09 Max=5.81D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.81 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 -- -1.32538 -1.22277 -1.12321 -0.88560 -0.80912 Alpha occ. eigenvalues -- -0.69760 -0.61753 -0.58365 -0.55089 -0.52757 Alpha occ. eigenvalues -- -0.51173 -0.44581 -0.43942 -0.43812 -0.43694 Alpha occ. eigenvalues -- -0.38825 -0.34168 Alpha virt. eigenvalues -- 0.01925 0.04837 0.08709 0.14432 0.14700 Alpha virt. eigenvalues -- 0.14753 0.15838 0.15973 0.17171 0.18354 Alpha virt. eigenvalues -- 0.18952 0.19166 0.20100 0.20899 0.21046 Alpha virt. eigenvalues -- 0.21297 0.22206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32538 -1.22277 -1.12321 -0.88560 -0.80912 1 1 C 1S 0.37471 -0.02000 -0.49889 0.40445 0.00475 2 1PX 0.09487 -0.02074 -0.09976 -0.10486 -0.03910 3 1PY -0.10309 0.00834 0.03383 0.08407 0.00557 4 1PZ 0.00178 -0.00037 -0.00216 -0.00149 -0.00092 5 2 C 1S 0.52299 -0.05528 -0.33907 -0.30439 -0.03402 6 1PX -0.09045 0.00356 0.10115 -0.20984 -0.00210 7 1PY -0.05578 0.00791 -0.20457 0.24204 -0.02299 8 1PZ -0.00272 0.00021 0.00157 -0.00192 -0.00033 9 3 C 1S 0.52283 -0.05397 0.33979 -0.30347 0.03837 10 1PX -0.08705 0.00255 -0.11280 -0.22351 0.00565 11 1PY 0.06101 -0.00886 -0.19819 -0.22999 -0.01678 12 1PZ 0.00107 -0.00012 -0.00041 -0.00210 -0.00029 13 4 C 1S 0.37448 -0.01736 0.49895 0.40455 -0.01355 14 1PX 0.10064 -0.02134 0.10186 -0.10871 0.03807 15 1PY 0.09739 -0.00698 0.02809 -0.07774 0.00651 16 1PZ 0.00004 0.00008 -0.00029 -0.00051 -0.00031 17 5 C 1S 0.04918 0.62004 0.00843 -0.02981 -0.48151 18 1PX 0.00588 0.01062 0.00314 0.01490 0.01370 19 1PY 0.01233 0.17711 -0.00630 -0.01315 0.28893 20 1PZ -0.00010 -0.00137 0.00008 0.00011 -0.00225 21 6 C 1S 0.04998 0.62009 -0.01150 -0.02137 0.48169 22 1PX 0.00481 -0.00821 -0.00316 0.01694 0.01671 23 1PY -0.01233 -0.17721 -0.00588 0.01676 0.28920 24 1PZ 0.00006 0.00133 0.00009 -0.00020 -0.00230 25 7 H 1S 0.12795 0.02185 0.15100 0.21581 -0.04049 26 8 H 1S 0.10642 -0.00415 0.18523 0.20854 -0.00950 27 9 H 1S 0.15607 -0.01810 0.12376 -0.17826 0.02290 28 10 H 1S 0.15612 -0.01853 -0.12350 -0.17874 -0.02011 29 11 H 1S 0.12804 0.01969 -0.15131 0.21661 0.04143 30 12 H 1S 0.10648 -0.00515 -0.18523 0.20858 0.00373 31 13 H 1S 0.01768 0.19917 -0.00750 -0.00096 0.29899 32 14 H 1S 0.01706 0.19916 0.00616 -0.00645 -0.29882 33 15 H 1S 0.01697 0.19916 0.00605 -0.00670 -0.29877 34 16 H 1S 0.01763 0.19919 -0.00748 -0.00111 0.29908 6 7 8 9 10 O O O O O Eigenvalues -- -0.69760 -0.61753 -0.58365 -0.55089 -0.52757 1 1 C 1S 0.25602 -0.04014 0.00026 -0.02315 -0.01625 2 1PX -0.29580 -0.15837 -0.00081 0.40576 0.10368 3 1PY 0.14430 -0.33309 0.00138 -0.14882 -0.05114 4 1PZ -0.00791 -0.00594 0.00325 0.01104 0.00285 5 2 C 1S -0.33592 0.00091 -0.00037 0.01668 0.00861 6 1PX -0.12402 -0.32256 0.00111 -0.29537 -0.06207 7 1PY -0.15914 -0.29862 -0.00044 0.29884 0.09314 8 1PZ -0.00702 -0.00855 0.00235 -0.00247 -0.00018 9 3 C 1S 0.33601 0.00085 0.00035 0.01771 0.00350 10 1PX 0.11484 -0.30458 0.00132 -0.31181 -0.06068 11 1PY -0.16600 0.31678 0.00013 -0.28143 -0.08974 12 1PZ -0.00480 0.00275 0.00232 -0.00323 -0.00110 13 4 C 1S -0.25602 -0.04014 -0.00039 -0.02400 -0.01395 14 1PX 0.30382 -0.13895 -0.00086 0.41328 0.11122 15 1PY 0.12667 0.34120 0.00007 0.12724 0.02080 16 1PZ -0.00234 0.00320 0.00325 -0.00348 -0.00106 17 5 C 1S 0.04751 -0.00774 -0.00006 0.01309 0.00694 18 1PX -0.01096 0.02200 0.00611 -0.04935 -0.04822 19 1PY -0.02963 -0.01915 0.00384 0.15537 -0.57943 20 1PZ -0.00019 0.00068 0.54301 0.00046 0.00489 21 6 C 1S -0.04649 -0.01082 0.00003 0.01658 0.00702 22 1PX 0.00551 0.02456 0.00611 -0.06625 0.01356 23 1PY -0.02645 0.01500 0.00390 -0.14750 0.58127 24 1PZ -0.00019 0.00017 0.54313 0.00332 -0.00390 25 7 H 1S -0.24903 0.16039 0.00102 -0.28028 -0.07243 26 8 H 1S -0.19555 -0.25336 -0.00033 -0.10166 -0.02159 27 9 H 1S 0.25996 -0.27972 0.00098 -0.11248 -0.01114 28 10 H 1S -0.25988 -0.27987 0.00047 -0.11337 -0.01283 29 11 H 1S 0.24869 0.16060 0.00005 -0.28160 -0.05985 30 12 H 1S 0.19580 -0.25372 0.00114 -0.09958 -0.04223 31 13 H 1S -0.02721 0.00302 0.32023 -0.05859 0.25580 32 14 H 1S 0.02905 0.00492 0.32009 -0.06075 0.25580 33 15 H 1S 0.02973 0.00392 -0.32013 -0.06179 0.25555 34 16 H 1S -0.02690 0.00245 -0.32019 -0.06051 0.25539 11 12 13 14 15 O O O O O Eigenvalues -- -0.51173 -0.44581 -0.43942 -0.43812 -0.43694 1 1 C 1S -0.03320 0.03184 0.00773 0.00023 0.00487 2 1PX 0.05401 0.38136 0.04608 0.00752 0.11844 3 1PY 0.46853 0.07837 -0.00303 0.01791 0.29938 4 1PZ 0.01369 -0.05298 0.41955 -0.00799 0.00953 5 2 C 1S -0.03776 -0.07740 -0.01231 0.00199 0.03612 6 1PX 0.28482 -0.32511 -0.07142 -0.00894 -0.15691 7 1PY 0.01400 0.02919 0.00036 -0.02207 -0.38040 8 1PZ 0.02057 -0.09824 0.55771 -0.01552 -0.00265 9 3 C 1S 0.03806 0.07696 0.01186 0.00223 0.03745 10 1PX -0.28623 0.32978 0.06265 -0.00713 -0.12742 11 1PY 0.02768 0.00288 -0.00877 0.02310 0.38901 12 1PZ 0.01526 -0.09219 0.55838 -0.01989 0.00803 13 4 C 1S 0.03253 -0.03241 -0.00788 0.00051 0.00462 14 1PX -0.02345 -0.37531 -0.05497 0.00409 0.09255 15 1PY 0.47220 0.10532 0.00386 -0.01687 -0.30371 16 1PZ 0.01292 -0.05978 0.41774 -0.01791 -0.00133 17 5 C 1S -0.00681 -0.01517 -0.00221 0.00042 0.00815 18 1PX 0.00585 0.02213 0.00436 -0.01316 -0.14543 19 1PY -0.00985 0.00269 0.00048 -0.00374 -0.00741 20 1PZ -0.00068 0.00274 -0.01751 -0.46242 0.02855 21 6 C 1S 0.00681 0.01445 0.00191 0.00069 0.01049 22 1PX -0.00382 -0.00580 0.00067 -0.00296 -0.14589 23 1PY 0.01857 0.01473 0.00175 0.00476 0.02404 24 1PZ -0.00091 -0.00312 0.01095 0.46264 -0.02516 25 7 H 1S 0.15835 0.31619 0.04694 -0.01210 -0.22262 26 8 H 1S -0.36188 -0.13143 -0.01529 0.01694 0.29930 27 9 H 1S -0.18915 0.32605 0.05838 -0.01402 -0.24725 28 10 H 1S 0.18860 -0.32188 -0.05507 -0.01505 -0.25419 29 11 H 1S -0.16052 -0.31305 -0.04407 -0.01399 -0.22949 30 12 H 1S 0.36057 0.12624 0.01130 0.01796 0.30184 31 13 H 1S 0.01016 0.00833 0.01147 0.37745 -0.01009 32 14 H 1S 0.00106 -0.00435 -0.01422 -0.37610 0.03230 33 15 H 1S 0.00180 -0.00920 0.01202 0.37730 -0.01141 34 16 H 1S 0.01110 0.01344 -0.00875 -0.37604 0.03328 16 17 18 19 20 O O V V V Eigenvalues -- -0.38825 -0.34168 0.01925 0.04837 0.08709 1 1 C 1S -0.02254 0.00117 -0.00115 0.02488 0.00259 2 1PX 0.07675 0.01714 -0.01766 -0.03492 -0.00876 3 1PY 0.06395 0.00389 -0.00459 -0.01424 -0.00540 4 1PZ 0.00393 -0.56282 0.56658 -0.00040 0.42703 5 2 C 1S 0.01474 -0.00022 0.00018 -0.00386 0.00027 6 1PX -0.04121 0.00920 0.01091 0.00151 0.01898 7 1PY -0.04789 0.00349 0.00400 -0.00993 0.00515 8 1PZ -0.00076 -0.42705 -0.42325 -0.00028 -0.56249 9 3 C 1S 0.01410 -0.00022 -0.00018 0.00334 0.00031 10 1PX -0.04341 0.00109 -0.00280 -0.00225 0.00822 11 1PY 0.04941 -0.00381 0.00440 -0.00969 -0.00594 12 1PZ -0.00082 0.42802 -0.42224 -0.00102 0.56329 13 4 C 1S -0.02419 0.00117 0.00117 -0.02237 0.00253 14 1PX 0.08205 0.00648 0.00687 0.03031 -0.00052 15 1PY -0.07171 -0.00461 -0.00532 -0.01455 0.00569 16 1PZ -0.00316 0.56311 0.56653 0.00063 -0.42805 17 5 C 1S 0.00284 0.00003 0.00001 0.00282 0.00003 18 1PX 0.68662 0.00153 -0.00124 0.70431 0.00030 19 1PY -0.04166 -0.00021 0.00008 -0.03625 0.00001 20 1PZ -0.00701 -0.00367 -0.00191 -0.00754 0.00106 21 6 C 1S 0.00331 0.00018 -0.00014 -0.00298 -0.00017 22 1PX 0.68740 0.00147 0.00103 -0.70385 -0.00052 23 1PY -0.03125 0.00014 -0.00018 0.03850 -0.00007 24 1PZ -0.00760 0.00373 -0.00220 0.00757 -0.00139 25 7 H 1S -0.06736 -0.00063 0.00002 0.02396 0.00051 26 8 H 1S 0.06201 -0.00069 -0.00068 0.00487 -0.00172 27 9 H 1S -0.05633 -0.00346 -0.00324 -0.01174 -0.00639 28 10 H 1S -0.05127 -0.00345 0.00324 0.01310 -0.00637 29 11 H 1S -0.06162 -0.00062 -0.00003 -0.02708 0.00047 30 12 H 1S 0.05909 -0.00069 0.00066 -0.00609 -0.00177 31 13 H 1S 0.00204 0.00267 0.00042 0.00305 0.00021 32 14 H 1S 0.00242 -0.00258 0.00042 -0.00285 0.00010 33 15 H 1S 0.00199 0.00269 -0.00040 -0.00280 -0.00019 34 16 H 1S 0.00232 -0.00249 -0.00038 0.00314 -0.00006 21 22 23 24 25 V V V V V Eigenvalues -- 0.14432 0.14700 0.14753 0.15838 0.15973 1 1 C 1S -0.00003 0.10863 0.02804 -0.02786 -0.26827 2 1PX 0.00115 0.18881 -0.22413 0.00689 0.05121 3 1PY 0.00112 0.26858 -0.13586 0.00582 0.08932 4 1PZ 0.00192 0.00843 -0.00419 0.00048 0.00323 5 2 C 1S -0.00020 -0.21203 -0.16958 0.03654 0.33765 6 1PX 0.00097 0.14412 -0.28999 0.01458 0.13145 7 1PY 0.00133 0.38739 -0.06678 -0.00130 0.04574 8 1PZ -0.00082 0.00690 -0.01463 0.00023 0.00284 9 3 C 1S 0.00076 0.22902 -0.14341 -0.03500 -0.33842 10 1PX 0.00014 -0.08971 -0.29654 -0.00852 -0.13210 11 1PY 0.00102 0.38391 0.12627 -0.00121 0.05342 12 1PZ -0.00053 0.00337 0.00972 -0.00004 0.00054 13 4 C 1S -0.00017 -0.11049 0.01434 0.03248 0.26514 14 1PX -0.00016 -0.14827 -0.23282 -0.00592 -0.04680 15 1PY 0.00056 0.26038 0.17766 0.00415 0.09427 16 1PZ 0.00148 0.00507 0.00066 0.00017 0.00232 17 5 C 1S 0.00028 -0.00373 -0.00054 -0.40489 0.04626 18 1PX 0.00502 0.01775 0.01424 0.01570 0.03380 19 1PY 0.00317 -0.00039 0.00088 0.13692 -0.01900 20 1PZ 0.45244 -0.00157 0.00081 -0.00048 -0.00055 21 6 C 1S -0.00058 0.00319 0.00678 0.40585 -0.04716 22 1PX 0.00495 -0.01876 0.01599 -0.00107 -0.03432 23 1PY 0.00288 0.00071 -0.00180 0.13855 -0.01787 24 1PZ 0.45304 -0.00112 0.00048 -0.00072 0.00027 25 7 H 1S -0.00021 -0.15345 -0.29529 -0.03526 -0.31050 26 8 H 1S 0.00075 0.36670 0.17368 -0.02389 -0.12555 27 9 H 1S -0.00034 0.05527 0.44435 0.03543 0.40732 28 10 H 1S -0.00125 -0.10345 0.43801 -0.04215 -0.40356 29 11 H 1S 0.00151 0.18495 -0.27893 0.03476 0.31086 30 12 H 1S -0.00120 -0.38438 0.13154 0.01825 0.13002 31 13 H 1S -0.38367 -0.00544 0.00300 -0.39513 0.03950 32 14 H 1S -0.38416 0.00742 0.00835 0.39331 -0.03766 33 15 H 1S 0.38360 0.00492 0.00962 0.39428 -0.03853 34 16 H 1S 0.38476 -0.00788 0.00432 -0.39457 0.03879 26 27 28 29 30 V V V V V Eigenvalues -- 0.17171 0.18354 0.18952 0.19166 0.20100 1 1 C 1S -0.39471 -0.00899 -0.20166 0.11356 -0.00036 2 1PX 0.09068 -0.00080 0.30244 -0.10294 0.00000 3 1PY -0.16430 -0.01774 -0.18536 -0.42059 0.00025 4 1PZ 0.00189 -0.00040 0.00659 -0.00844 -0.00095 5 2 C 1S 0.05113 0.00336 -0.27112 -0.00735 0.00008 6 1PX -0.11662 0.00915 -0.10411 0.32706 -0.00030 7 1PY 0.09070 0.00650 0.07948 0.02221 0.00031 8 1PZ -0.00463 0.00049 -0.00123 0.01265 0.00053 9 3 C 1S 0.05576 0.00747 0.26912 -0.00148 0.00030 10 1PX -0.12014 0.01113 0.10348 0.32617 -0.00025 11 1PY -0.08310 -0.00721 0.07625 -0.03763 0.00001 12 1PZ 0.00242 -0.00027 0.00086 -0.00657 -0.00047 13 4 C 1S -0.39520 -0.00717 0.20315 0.11730 -0.00013 14 1PX 0.09789 -0.00359 -0.30996 -0.08437 -0.00018 15 1PY 0.15724 0.01559 -0.17635 0.42160 -0.00044 16 1PZ -0.00009 0.00024 0.00073 0.00680 0.00076 17 5 C 1S -0.00006 -0.33489 0.00867 0.01671 -0.00021 18 1PX -0.01578 0.01851 0.02770 0.01097 0.00592 19 1PY -0.00344 0.32530 -0.01136 -0.01664 0.00384 20 1PZ -0.00009 -0.00312 -0.00044 0.00050 0.53412 21 6 C 1S 0.00237 -0.33324 -0.00451 0.01820 -0.00034 22 1PX -0.01883 -0.01591 -0.02738 0.01387 -0.00600 23 1PY 0.00924 -0.32595 -0.00597 0.00971 -0.00424 24 1PZ 0.00021 0.00274 0.00052 -0.00059 -0.53364 25 7 H 1S 0.31218 -0.00367 -0.34271 -0.26472 0.00012 26 8 H 1S 0.43076 0.01690 -0.26866 0.25379 -0.00024 27 9 H 1S 0.02268 -0.01587 -0.22783 -0.24157 -0.00002 28 10 H 1S 0.02711 -0.01119 0.23366 -0.23820 0.00005 29 11 H 1S 0.31268 -0.00053 0.34582 -0.25841 0.00033 30 12 H 1S 0.43144 0.01979 0.26052 0.25926 0.00001 31 13 H 1S -0.01570 0.37418 -0.00070 -0.00955 0.32806 32 14 H 1S -0.01042 0.37580 -0.00361 -0.01231 -0.32787 33 15 H 1S -0.01051 0.37497 -0.00426 -0.01190 0.32816 34 16 H 1S -0.01580 0.37435 -0.00082 -0.00985 -0.32715 31 32 33 34 V V V V Eigenvalues -- 0.20899 0.21046 0.21297 0.22206 1 1 C 1S 0.00131 0.15297 -0.04315 -0.23531 2 1PX 0.00581 0.43289 -0.23596 -0.25656 3 1PY -0.00884 -0.16768 -0.26720 0.26037 4 1PZ 0.00006 0.00957 -0.00908 -0.00576 5 2 C 1S -0.00895 -0.31720 -0.12019 0.10933 6 1PX 0.00440 0.13555 0.13729 -0.46587 7 1PY 0.00179 -0.30147 0.46996 0.22638 8 1PZ 0.00019 0.00254 0.00799 -0.00778 9 3 C 1S -0.00339 -0.32086 0.11252 -0.11118 10 1PX 0.00375 0.15211 -0.10723 0.47976 11 1PY 0.01285 0.27932 0.48420 0.20064 12 1PZ 0.00006 -0.00002 0.00573 0.00096 13 4 C 1S 0.00691 0.14945 0.04641 0.23640 14 1PX 0.00834 0.43631 0.23146 0.27390 15 1PY -0.00001 0.14861 -0.27849 0.24646 16 1PZ -0.00005 -0.00135 -0.00494 -0.00087 17 5 C 1S 0.31404 -0.01131 -0.00820 -0.00008 18 1PX 0.03161 -0.00575 -0.01289 0.00383 19 1PY 0.62846 -0.00798 -0.00583 -0.00150 20 1PZ -0.00464 0.00029 0.00006 -0.00005 21 6 C 1S -0.31455 0.00002 0.00735 0.00035 22 1PX 0.03508 -0.00781 0.01129 -0.00372 23 1PY 0.62773 -0.01429 -0.00702 -0.00107 24 1PZ -0.00495 -0.00007 0.00002 0.00007 25 7 H 1S -0.00032 0.15090 0.20328 -0.03214 26 8 H 1S -0.00425 0.00455 -0.22685 0.02087 27 9 H 1S 0.00356 0.17985 0.14599 -0.16289 28 10 H 1S 0.00203 0.18138 -0.14101 0.16344 29 11 H 1S 0.00130 0.15386 -0.19832 0.03280 30 12 H 1S 0.00492 -0.00206 0.22582 -0.02066 31 13 H 1S -0.05108 0.00302 0.00107 -0.00111 32 14 H 1S 0.05160 0.00131 -0.00045 0.00086 33 15 H 1S 0.05179 0.00162 -0.00040 0.00080 34 16 H 1S -0.05120 0.00259 0.00137 -0.00110 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24794 2 1PX -0.05549 0.98124 3 1PY 0.03978 0.03527 0.99040 4 1PZ -0.00109 0.00046 0.00085 0.99241 5 2 C 1S 0.30987 0.39602 -0.31051 0.00791 1.21529 6 1PX -0.40090 -0.33745 0.38051 -0.03242 0.05409 7 1PY 0.28258 0.35764 -0.12421 -0.00042 0.01711 8 1PZ -0.00796 -0.03251 -0.00030 0.96001 0.00171 9 3 C 1S -0.01683 -0.01470 0.02645 0.00023 0.26751 10 1PX 0.00783 0.00469 0.00891 0.00131 -0.00981 11 1PY -0.03708 -0.04377 0.03549 -0.00125 0.46885 12 1PZ -0.00013 -0.00118 0.00104 -0.00261 0.00548 13 4 C 1S -0.01892 0.00574 0.01071 -0.00177 -0.01684 14 1PX 0.00507 -0.01686 -0.00057 -0.00516 -0.01618 15 1PY -0.01103 0.00185 0.00527 0.00144 -0.02558 16 1PZ 0.00187 0.01005 0.00097 -0.27647 -0.00051 17 5 C 1S -0.00152 0.00212 0.00117 0.00004 0.00030 18 1PX -0.02177 0.03403 0.01286 0.00110 0.00348 19 1PY 0.00118 -0.00125 -0.00049 -0.00003 -0.00046 20 1PZ 0.00024 -0.00042 -0.00015 0.00058 -0.00002 21 6 C 1S -0.01206 0.01365 0.00452 0.00048 0.00171 22 1PX -0.00809 0.00122 0.00126 0.00031 0.00188 23 1PY -0.00541 0.00616 0.00233 0.00025 0.00080 24 1PZ 0.00022 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-0.00035 -0.00214 -0.00041 0.00771 17 5 C 1S -0.00014 -0.00037 0.00000 0.00159 -0.00150 18 1PX -0.00537 0.00361 -0.00042 0.00209 0.00197 19 1PY 0.00032 -0.00019 0.00005 -0.00091 0.00065 20 1PZ 0.00007 -0.00005 -0.00021 0.00001 -0.00007 21 6 C 1S -0.00153 0.00163 -0.00019 0.00050 -0.00032 22 1PX 0.00221 -0.00059 0.00003 0.00355 -0.00557 23 1PY -0.00090 0.00126 -0.00015 0.00001 0.00041 24 1PZ 0.00004 0.00001 -0.00207 -0.00005 0.00005 25 7 H 1S 0.00355 0.03235 0.00009 -0.03434 0.06204 26 8 H 1S -0.01246 -0.08977 -0.00094 -0.04919 0.05842 27 9 H 1S 0.00953 0.06721 -0.00004 0.54637 0.72510 28 10 H 1S 0.74411 0.31232 0.02288 -0.04800 0.00559 29 11 H 1S 0.05951 -0.04533 0.00118 -0.02279 0.00167 30 12 H 1S 0.05663 -0.03218 0.00111 0.05855 -0.00727 31 13 H 1S -0.00075 0.00086 -0.00057 0.00040 -0.00018 32 14 H 1S -0.00021 -0.00023 0.00019 0.00078 -0.00083 33 15 H 1S -0.00019 -0.00021 -0.00021 0.00075 -0.00080 34 16 H 1S -0.00077 0.00087 0.00049 0.00041 -0.00018 11 12 13 14 15 11 1PY 0.93317 12 1PZ -0.00087 1.00846 13 4 C 1S -0.25886 0.00039 1.24808 14 1PX -0.34272 0.00781 -0.05800 0.97759 15 1PY -0.08227 -0.00842 -0.03633 -0.03485 0.99453 16 1PZ -0.00810 0.96075 0.00004 -0.00067 0.00023 17 5 C 1S -0.00154 0.00001 -0.01136 0.01229 -0.00488 18 1PX 0.00045 -0.00004 -0.00929 0.00318 -0.00278 19 1PY 0.00087 0.00000 0.00486 -0.00450 0.00212 20 1PZ -0.00003 -0.00184 -0.00016 0.00030 -0.00013 21 6 C 1S 0.00026 0.00001 -0.00282 0.00372 -0.00201 22 1PX -0.00376 0.00005 -0.02250 0.03329 -0.01439 23 1PY 0.00045 -0.00002 0.00194 -0.00337 0.00145 24 1PZ 0.00002 -0.00030 0.00019 -0.00027 0.00012 25 7 H 1S 0.04187 -0.00005 0.54184 -0.74038 0.33285 26 8 H 1S 0.02879 -0.00006 0.54462 0.05904 -0.81139 27 9 H 1S -0.35484 -0.00927 -0.04272 -0.05931 -0.03922 28 10 H 1S -0.06764 0.00018 0.04570 0.05087 0.03724 29 11 H 1S -0.03254 -0.00005 0.00469 0.00523 0.01229 30 12 H 1S 0.09032 0.00076 0.00486 -0.01057 0.00218 31 13 H 1S 0.00029 0.00009 -0.00077 0.00066 -0.00026 32 14 H 1S -0.00076 -0.00053 -0.00448 0.00530 -0.00334 33 15 H 1S -0.00074 0.00055 -0.00423 0.00499 -0.00318 34 16 H 1S 0.00029 -0.00012 -0.00077 0.00064 -0.00026 16 17 18 19 20 16 1PZ 0.99142 17 5 C 1S -0.00019 1.24516 18 1PX 0.00005 -0.00288 0.99856 19 1PY 0.00005 -0.06353 -0.00316 0.95651 20 1PZ 0.00094 0.00048 0.00025 0.00047 1.01983 21 6 C 1S 0.00003 0.30701 0.02668 0.49963 -0.00384 22 1PX -0.00046 -0.02652 0.99327 -0.08610 -0.00861 23 1PY 0.00012 -0.49960 -0.08488 -0.61281 0.00641 24 1PZ 0.00077 0.00382 -0.00867 0.00642 0.16019 25 7 H 1S 0.01029 0.01789 0.04424 -0.00699 -0.00008 26 8 H 1S -0.00924 0.00177 0.00100 -0.00076 0.00004 27 9 H 1S 0.00044 -0.00243 -0.00064 0.00107 -0.00006 28 10 H 1S -0.00448 -0.00020 -0.00800 0.00035 0.00010 29 11 H 1S -0.00092 0.00236 0.01013 0.00132 -0.00016 30 12 H 1S -0.00079 0.00075 0.00754 -0.00002 -0.00008 31 13 H 1S 0.00029 -0.04021 -0.00528 -0.06980 -0.00173 32 14 H 1S 0.00121 0.54193 -0.01558 -0.41430 0.70100 33 15 H 1S -0.00137 0.54194 -0.03101 -0.42420 -0.69455 34 16 H 1S -0.00027 -0.04021 -0.00528 -0.06979 0.00285 21 22 23 24 25 21 6 C 1S 1.24519 22 1PX 0.00397 0.99953 23 1PY 0.06342 -0.00145 0.95643 24 1PZ -0.00045 0.00021 0.00052 1.01978 25 7 H 1S 0.00390 0.01380 -0.00364 -0.00004 0.88181 26 8 H 1S 0.00109 0.00704 -0.00089 -0.00006 -0.09117 27 9 H 1S -0.00054 -0.00801 0.00075 0.00007 0.11297 28 10 H 1S -0.00263 -0.00009 -0.00140 0.00005 0.00286 29 11 H 1S 0.01793 0.04403 0.00537 -0.00080 0.03012 30 12 H 1S 0.00193 0.00009 0.00099 -0.00006 -0.00387 31 13 H 1S 0.54189 0.02874 0.42430 0.69455 0.00195 32 14 H 1S -0.04024 0.00225 0.06995 -0.00277 0.01176 33 15 H 1S -0.04023 0.00231 0.07001 0.00174 0.01114 34 16 H 1S 0.54185 0.01321 0.41441 -0.70100 0.00188 26 27 28 29 30 26 8 H 1S 0.88929 27 9 H 1S -0.03821 0.88183 28 10 H 1S -0.02872 -0.02687 0.88178 29 11 H 1S -0.00388 0.00287 0.11300 0.88240 30 12 H 1S 0.00920 -0.02872 -0.03816 -0.09130 0.88921 31 13 H 1S 0.00013 -0.00016 -0.00147 0.01317 0.00233 32 14 H 1S 0.00220 -0.00139 -0.00017 0.00149 0.00011 33 15 H 1S 0.00216 -0.00133 -0.00017 0.00148 0.00008 34 16 H 1S 0.00012 -0.00015 -0.00150 0.01357 0.00228 31 32 33 34 31 13 H 1S 0.88894 32 14 H 1S -0.04235 0.88902 33 15 H 1S 0.11778 -0.09110 0.88907 34 16 H 1S -0.09121 0.11779 -0.04236 0.88908 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24794 2 1PX 0.00000 0.98124 3 1PY 0.00000 0.00000 0.99040 4 1PZ 0.00000 0.00000 0.00000 0.99241 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.21529 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 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29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99142 17 5 C 1S 0.00000 1.24516 18 1PX 0.00000 0.00000 0.99856 19 1PY 0.00000 0.00000 0.00000 0.95651 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01983 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.24519 22 1PX 0.00000 0.99953 23 1PY 0.00000 0.00000 0.95643 24 1PZ 0.00000 0.00000 0.00000 1.01978 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.88181 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.88929 27 9 H 1S 0.00000 0.88183 28 10 H 1S 0.00000 0.00000 0.88178 29 11 H 1S 0.00000 0.00000 0.00000 0.88240 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.88921 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.88894 32 14 H 1S 0.00000 0.88902 33 15 H 1S 0.00000 0.00000 0.88907 34 16 H 1S 0.00000 0.00000 0.00000 0.88908 Gross orbital populations: 1 1 1 C 1S 1.24794 2 1PX 0.98124 3 1PY 0.99040 4 1PZ 0.99241 5 2 C 1S 1.21529 6 1PX 0.98279 7 1PY 0.93033 8 1PZ 1.00776 9 3 C 1S 1.21528 10 1PX 0.97988 11 1PY 0.93317 12 1PZ 1.00846 13 4 C 1S 1.24808 14 1PX 0.97759 15 1PY 0.99453 16 1PZ 0.99142 17 5 C 1S 1.24516 18 1PX 0.99856 19 1PY 0.95651 20 1PZ 1.01983 21 6 C 1S 1.24519 22 1PX 0.99953 23 1PY 0.95643 24 1PZ 1.01978 25 7 H 1S 0.88181 26 8 H 1S 0.88929 27 9 H 1S 0.88183 28 10 H 1S 0.88178 29 11 H 1S 0.88240 30 12 H 1S 0.88921 31 13 H 1S 0.88894 32 14 H 1S 0.88902 33 15 H 1S 0.88907 34 16 H 1S 0.88908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211981 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136165 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211634 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.220072 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220937 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.881808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.889287 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.881826 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.881781 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.882404 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889213 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888942 0.000000 0.000000 0.000000 14 H 0.000000 0.889019 0.000000 0.000000 15 H 0.000000 0.000000 0.889069 0.000000 16 H 0.000000 0.000000 0.000000 0.889076 Mulliken charges: 1 1 C -0.211981 2 C -0.136165 3 C -0.136786 4 C -0.211634 5 C -0.220072 6 C -0.220937 7 H 0.118192 8 H 0.110713 9 H 0.118174 10 H 0.118219 11 H 0.117596 12 H 0.110787 13 H 0.111058 14 H 0.110981 15 H 0.110931 16 H 0.110924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016402 2 C -0.017946 3 C -0.018612 4 C 0.017271 5 C 0.001840 6 C 0.001045 APT charges: 1 1 C -0.193855 2 C -0.088410 3 C -0.089722 4 C -0.193269 5 C -0.188160 6 C -0.191411 7 H 0.095888 8 H 0.098053 9 H 0.092051 10 H 0.092227 11 H 0.094858 12 H 0.098132 13 H 0.093382 14 H 0.093396 15 H 0.093499 16 H 0.093343 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000865 2 C 0.003818 3 C 0.002329 4 C 0.000673 5 C -0.001265 6 C -0.004686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1583 Y= -0.0014 Z= 0.0000 Tot= 0.1583 N-N= 1.290013145626D+02 E-N=-2.140431337397D+02 KE=-2.112097527002D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.325381 -1.203363 2 O -1.222767 -1.103269 3 O -1.123209 -1.013943 4 O -0.885599 -0.826065 5 O -0.809123 -0.772491 6 O -0.697598 -0.665833 7 O -0.617535 -0.578812 8 O -0.583650 -0.554413 9 O -0.550888 -0.479409 10 O -0.527568 -0.461523 11 O -0.511733 -0.485077 12 O -0.445807 -0.441616 13 O -0.439416 -0.404214 14 O -0.438124 -0.453400 15 O -0.436939 -0.431379 16 O -0.388252 -0.356373 17 O -0.341681 -0.329309 18 V 0.019251 -0.237244 19 V 0.048373 -0.213614 20 V 0.087094 -0.191270 21 V 0.144316 -0.245392 22 V 0.146999 -0.213824 23 V 0.147531 -0.254996 24 V 0.158376 -0.269200 25 V 0.159729 -0.267480 26 V 0.171712 -0.252596 27 V 0.183536 -0.228040 28 V 0.189522 -0.218357 29 V 0.191655 -0.187933 30 V 0.201003 -0.184142 31 V 0.208990 -0.101317 32 V 0.210463 -0.131065 33 V 0.212973 -0.143402 34 V 0.222059 -0.105553 Total kinetic energy from orbitals=-2.112097527002D+01 Exact polarizability: 49.367 1.653 80.697 0.463 -0.094 22.363 Approx polarizability: 36.901 1.067 57.000 0.329 -0.137 14.204 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5924 -0.4623 -0.0102 0.1002 0.5744 1.5793 Low frequencies --- 10.5236 12.0403 45.5298 Diagonal vibrational polarizability: 3.5369205 3.1475987 4.2275318 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 -- 10.5165 12.0333 45.5296 Red. masses -- 2.9911 1.9904 1.7618 Frc consts -- 0.0002 0.0002 0.0022 IR Inten -- 0.0122 0.0001 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.12 0.01 -0.01 -0.01 -0.07 -0.01 -0.01 -0.16 2 6 -0.07 -0.01 0.00 0.00 0.00 -0.09 -0.01 0.00 0.13 3 6 0.07 -0.02 -0.01 0.00 0.00 0.08 0.00 0.00 0.08 4 6 0.14 -0.13 0.00 0.01 0.00 0.08 0.01 -0.01 -0.12 5 6 0.18 0.13 0.01 0.00 0.00 -0.18 0.00 0.01 0.03 6 6 -0.17 0.14 -0.01 -0.01 0.01 0.18 0.01 0.01 0.05 7 1 0.10 -0.22 0.01 0.00 -0.01 -0.06 0.00 -0.01 -0.25 8 1 0.25 -0.12 -0.01 0.01 -0.01 0.21 0.01 -0.01 -0.15 9 1 0.12 0.08 -0.01 0.01 0.00 0.21 0.01 0.01 0.22 10 1 -0.11 0.09 -0.01 0.00 0.01 -0.23 -0.02 0.01 0.44 11 1 -0.12 -0.22 0.02 -0.01 -0.01 0.07 0.00 -0.01 -0.47 12 1 -0.26 -0.11 0.02 -0.01 0.00 -0.20 -0.02 0.00 -0.11 13 1 -0.34 0.17 -0.02 0.01 -0.24 0.34 0.30 -0.02 0.05 14 1 0.31 0.14 0.02 0.04 -0.25 -0.34 0.30 -0.02 0.02 15 1 0.35 0.10 0.02 -0.02 0.25 -0.34 -0.29 0.03 0.03 16 1 -0.30 0.13 -0.02 -0.04 0.26 0.34 -0.29 0.03 0.06 4 5 6 A A A Frequencies -- 56.9514 70.4840 97.8735 Red. masses -- 1.5944 1.1519 3.1595 Frc consts -- 0.0030 0.0034 0.0178 IR Inten -- 0.0012 0.0033 0.0328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.08 -0.05 -0.07 0.00 2 6 -0.01 0.00 0.08 0.00 0.00 -0.05 0.03 0.03 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.15 0.02 0.00 4 6 0.00 0.00 0.15 0.00 0.00 0.04 0.21 -0.07 0.00 5 6 0.00 0.00 -0.06 -0.01 0.00 -0.02 -0.34 0.05 0.00 6 6 0.01 0.00 0.02 -0.01 0.00 -0.05 0.01 0.04 0.00 7 1 0.01 -0.01 0.57 0.00 0.00 0.06 0.17 -0.16 0.00 8 1 0.00 0.00 -0.03 0.01 0.00 0.06 0.30 -0.06 0.00 9 1 0.00 0.01 -0.56 0.00 0.00 -0.03 0.19 0.10 0.00 10 1 -0.01 0.00 0.36 0.01 0.00 -0.18 -0.01 0.11 0.00 11 1 0.00 0.00 -0.34 0.00 0.00 0.22 -0.01 -0.16 0.00 12 1 -0.01 0.00 0.12 0.00 0.00 0.05 -0.14 -0.06 0.00 13 1 0.06 -0.05 0.06 0.47 0.00 -0.07 0.13 0.03 0.00 14 1 0.05 -0.05 -0.09 0.46 0.00 -0.01 -0.52 0.06 0.00 15 1 -0.05 0.06 -0.09 -0.48 0.00 0.00 -0.46 0.06 0.00 16 1 -0.04 0.06 0.06 -0.48 0.00 -0.06 0.20 0.03 0.00 7 8 9 A A A Frequencies -- 104.1247 313.6550 490.2692 Red. masses -- 3.7276 2.6040 1.1313 Frc consts -- 0.0238 0.1509 0.1602 IR Inten -- 0.0515 0.1169 8.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.04 -0.02 0.09 0.24 0.00 0.00 0.00 -0.03 2 6 0.17 -0.02 0.02 -0.10 0.00 0.00 0.00 0.00 0.07 3 6 0.08 -0.02 0.00 -0.10 0.00 0.00 0.00 0.00 0.07 4 6 0.02 0.06 0.00 0.07 -0.24 0.00 0.00 0.00 -0.03 5 6 -0.09 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.38 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.13 0.02 -0.03 -0.48 -0.01 0.00 -0.02 0.38 8 1 -0.06 0.06 -0.02 0.36 -0.23 0.01 0.01 0.00 -0.55 9 1 0.04 -0.09 -0.02 -0.03 0.12 0.00 -0.01 0.01 -0.22 10 1 0.20 -0.09 0.06 -0.04 -0.12 0.00 0.01 0.01 -0.22 11 1 0.20 0.11 -0.06 0.00 0.48 0.01 -0.01 -0.02 0.38 12 1 0.29 0.03 0.00 0.37 0.21 0.00 0.00 0.00 -0.55 13 1 -0.51 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.04 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.51 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 591.1054 698.3626 834.8850 Red. masses -- 2.1636 1.3038 1.0494 Frc consts -- 0.4454 0.3746 0.4310 IR Inten -- 0.4299 0.0026 0.6762 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.18 0.11 0.00 0.00 0.00 0.12 0.00 0.00 0.00 3 6 -0.17 0.12 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 4 6 -0.06 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 7 1 -0.21 -0.47 -0.03 0.00 0.01 -0.39 0.00 0.00 0.00 8 1 0.36 -0.07 0.03 0.00 0.00 0.56 0.00 0.00 0.00 9 1 -0.20 0.03 0.01 0.00 0.00 -0.13 0.00 0.00 0.00 10 1 0.20 0.02 0.01 0.00 0.00 0.14 0.00 0.00 0.00 11 1 0.19 -0.49 -0.02 -0.01 -0.01 0.39 0.00 0.00 0.00 12 1 -0.36 -0.04 0.02 0.01 0.00 -0.56 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.42 -0.26 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.43 -0.26 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.42 -0.26 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.43 -0.26 13 14 15 A A A Frequencies -- 874.5077 943.3278 961.7602 Red. masses -- 1.0078 1.1525 1.3907 Frc consts -- 0.4541 0.6042 0.7579 IR Inten -- 0.0009 37.1223 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.11 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.12 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 -0.27 -0.19 -0.35 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.20 0.55 0.12 0.00 9 1 0.00 0.00 0.00 0.00 0.01 -0.62 -0.06 -0.06 -0.01 10 1 0.00 0.00 0.00 0.02 0.01 -0.62 -0.06 0.07 0.01 11 1 0.00 0.00 0.00 0.01 0.01 -0.27 -0.17 0.36 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.20 0.54 -0.15 0.01 13 1 0.50 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.50 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.50 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.50 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 997.5944 1054.7102 1054.9313 Red. masses -- 1.4354 1.5049 1.3974 Frc consts -- 0.8417 0.9863 0.9163 IR Inten -- 0.0168 0.3831 0.5456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.06 0.00 0.00 0.12 2 6 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 -0.04 3 6 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 0.04 4 6 0.00 0.00 0.01 0.00 0.01 -0.05 0.00 0.00 -0.10 5 6 0.00 0.00 0.00 0.14 -0.01 0.00 -0.06 0.00 0.00 6 6 0.00 0.00 0.00 -0.14 0.01 0.00 0.06 0.00 0.00 7 1 0.00 0.00 0.22 -0.01 -0.02 0.20 0.01 0.00 0.43 8 1 0.01 0.00 -0.03 0.02 0.00 0.19 0.00 -0.01 0.40 9 1 0.01 -0.01 0.66 0.00 -0.01 -0.01 0.00 0.00 -0.01 10 1 0.02 0.00 -0.66 0.00 -0.01 0.00 0.00 0.00 0.01 11 1 0.01 0.00 -0.22 0.02 -0.02 -0.24 0.01 0.01 -0.50 12 1 0.01 0.00 0.03 -0.01 0.01 -0.23 0.02 0.00 -0.46 13 1 0.00 0.00 0.00 0.44 -0.02 0.00 -0.19 0.01 0.00 14 1 0.00 0.00 0.00 -0.44 0.03 0.01 0.21 -0.01 0.00 15 1 0.00 0.00 0.00 -0.44 0.02 0.01 0.20 -0.01 0.00 16 1 0.00 0.00 0.00 0.44 -0.02 -0.01 -0.18 0.01 0.00 19 20 21 A A A Frequencies -- 1058.7672 1066.4880 1087.7026 Red. masses -- 1.3319 1.1599 1.6425 Frc consts -- 0.8797 0.7773 1.1449 IR Inten -- 86.4457 120.7818 1.8423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.00 0.04 0.12 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.09 -0.08 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.08 -0.08 0.00 4 6 0.00 0.00 0.13 0.00 0.00 0.00 -0.03 0.12 0.00 5 6 0.00 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 0.01 -0.55 0.00 0.01 0.00 -0.19 -0.34 0.00 8 1 0.00 0.01 -0.51 -0.01 0.00 0.00 0.49 0.11 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.25 -0.01 10 1 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.25 -0.01 11 1 0.01 0.00 -0.47 0.00 0.00 -0.01 0.17 -0.35 0.00 12 1 0.01 0.00 -0.44 0.00 0.00 -0.01 -0.48 0.14 -0.01 13 1 0.00 0.00 0.00 -0.50 0.03 0.01 -0.03 0.00 0.00 14 1 0.01 0.00 0.00 -0.49 0.03 0.01 0.02 0.00 0.00 15 1 0.01 0.00 0.00 -0.49 0.03 0.00 0.02 0.00 0.00 16 1 0.00 0.00 0.00 -0.50 0.03 0.01 -0.03 0.00 0.00 22 23 24 A A A Frequencies -- 1167.1377 1188.2049 1290.3518 Red. masses -- 1.5755 1.4578 1.1426 Frc consts -- 1.2645 1.2127 1.1209 IR Inten -- 0.0000 0.0465 0.2590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.04 0.00 0.07 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 -0.10 0.00 -0.02 -0.04 0.00 3 6 0.00 0.00 0.00 -0.07 0.10 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.05 0.04 0.00 -0.07 0.01 0.00 5 6 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.12 0.21 0.00 -0.14 -0.17 0.00 8 1 0.00 0.00 0.00 0.04 0.05 0.00 -0.03 0.00 0.00 9 1 0.00 0.00 0.00 0.19 0.62 0.00 0.32 0.59 0.00 10 1 0.00 0.00 0.00 0.15 -0.63 0.00 -0.28 0.61 0.00 11 1 0.00 0.00 0.00 0.10 -0.22 0.00 0.13 -0.17 0.00 12 1 0.00 0.00 0.00 0.04 -0.05 0.00 0.03 0.00 0.00 13 1 -0.02 -0.45 0.17 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.46 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.45 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.46 0.17 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1358.3653 1387.1443 1402.2479 Red. masses -- 1.4141 1.0162 1.0905 Frc consts -- 1.5373 1.1520 1.2634 IR Inten -- 0.0281 0.0032 0.5145 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 -0.07 -0.09 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 3 6 -0.07 0.10 0.00 0.00 0.00 0.00 0.04 0.03 0.00 4 6 0.07 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.22 0.36 0.00 0.00 0.00 0.00 -0.17 -0.45 0.00 8 1 0.14 0.01 0.00 0.00 0.00 0.00 -0.50 -0.01 0.00 9 1 -0.32 -0.43 0.00 0.00 0.00 0.00 -0.04 -0.12 0.00 10 1 -0.29 0.45 0.00 0.00 0.01 0.00 0.03 -0.12 0.00 11 1 0.20 -0.37 0.00 0.00 0.00 0.00 0.15 -0.46 0.00 12 1 0.14 -0.02 0.00 0.00 0.00 0.00 0.50 -0.04 0.01 13 1 0.00 0.01 0.00 -0.02 -0.43 0.25 0.00 0.01 0.00 14 1 0.00 0.00 0.00 0.03 0.43 0.25 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.02 0.43 -0.25 0.00 0.01 -0.01 16 1 0.00 0.01 0.00 -0.03 -0.43 -0.25 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1411.4157 1451.4663 1825.1537 Red. masses -- 1.1089 1.3861 7.1910 Frc consts -- 1.3016 1.7205 14.1137 IR Inten -- 1.7487 3.6811 0.0493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.04 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.10 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.08 -0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.07 0.00 0.00 0.00 0.00 0.03 0.53 0.00 6 6 0.00 0.07 0.00 0.00 0.00 0.00 -0.03 -0.53 0.00 7 1 0.00 -0.01 0.00 0.13 0.42 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.52 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.10 0.09 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.09 -0.09 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.10 -0.43 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.52 -0.02 0.01 0.00 0.00 0.00 13 1 -0.02 -0.40 0.29 0.00 0.00 0.00 -0.01 -0.05 -0.33 14 1 -0.03 -0.41 -0.29 0.00 0.00 0.00 0.00 0.05 -0.33 15 1 -0.02 -0.40 0.29 0.00 0.00 0.00 0.00 0.05 0.33 16 1 -0.02 -0.41 -0.29 0.00 0.00 0.00 0.00 -0.05 0.33 31 32 33 A A A Frequencies -- 1836.7411 1867.9618 3138.5285 Red. masses -- 7.6724 9.5425 1.0770 Frc consts -- 15.2503 19.6176 6.2503 IR Inten -- 0.8311 0.5838 0.3524 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.23 0.01 -0.28 0.23 -0.01 -0.02 -0.02 0.00 2 6 -0.32 0.25 -0.01 0.27 -0.43 0.00 0.04 0.02 0.00 3 6 0.33 0.24 0.00 0.30 0.41 0.00 -0.05 0.02 0.00 4 6 -0.30 -0.21 0.00 -0.29 -0.21 0.00 0.02 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.16 0.00 -0.16 0.16 0.00 -0.27 0.11 0.00 8 1 0.10 -0.20 0.00 0.01 -0.19 0.00 0.00 0.17 0.00 9 1 0.05 -0.30 -0.01 0.15 -0.01 0.00 0.58 -0.28 -0.01 10 1 -0.07 -0.30 -0.01 0.15 0.00 0.01 -0.57 -0.23 -0.02 11 1 0.17 0.15 0.01 -0.17 -0.15 0.00 0.24 0.08 0.01 12 1 -0.11 -0.20 -0.01 0.02 0.19 0.00 0.01 0.15 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3145.7946 3152.0407 3167.8058 Red. masses -- 1.0829 1.0962 1.0987 Frc consts -- 6.3140 6.4170 6.4958 IR Inten -- 3.0276 0.0010 5.9691 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.00 0.00 0.00 0.04 0.03 0.00 2 6 -0.05 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 -0.04 0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 4 6 0.03 -0.03 0.00 0.00 0.00 0.00 -0.05 0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 7 1 -0.32 0.13 0.00 0.00 0.00 0.00 0.57 -0.22 -0.01 8 1 0.00 0.22 0.00 0.00 0.00 0.00 -0.01 -0.36 0.00 9 1 0.48 -0.24 -0.01 0.00 0.00 0.00 0.37 -0.17 0.00 10 1 0.56 0.24 0.02 0.00 0.00 0.00 -0.21 -0.08 -0.01 11 1 -0.32 -0.10 -0.01 0.00 0.00 0.00 -0.42 -0.13 -0.01 12 1 -0.01 -0.23 0.00 0.00 0.00 0.00 -0.01 -0.28 0.00 13 1 0.00 0.00 0.00 0.02 0.29 0.41 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.01 0.28 -0.41 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 -0.02 -0.29 -0.40 0.00 0.00 0.01 16 1 0.00 0.00 -0.01 -0.01 -0.28 0.41 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3172.0834 3184.4534 3206.1002 Red. masses -- 1.0986 1.1100 1.0567 Frc consts -- 6.5128 6.6319 6.3998 IR Inten -- 47.5074 13.6350 38.4889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 2 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 7 1 0.36 -0.14 0.00 0.00 0.00 0.00 0.39 -0.18 -0.01 8 1 -0.01 -0.22 0.00 0.00 0.00 0.00 -0.03 0.70 0.01 9 1 0.32 -0.15 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.42 0.17 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.55 0.17 0.02 0.00 0.00 0.00 -0.29 -0.11 -0.01 12 1 0.01 0.36 0.00 0.00 0.00 0.00 0.05 0.48 0.01 13 1 0.00 -0.01 -0.02 -0.02 -0.29 -0.40 0.00 0.00 0.01 14 1 0.00 0.01 -0.01 0.01 0.29 -0.41 0.00 0.02 -0.02 15 1 0.00 0.01 0.01 -0.02 -0.29 -0.40 0.00 0.02 0.03 16 1 0.00 -0.01 0.02 0.01 0.28 -0.41 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 3207.4796 3209.6442 3215.8735 Red. masses -- 1.0582 1.0563 1.0504 Frc consts -- 6.4144 6.4111 6.4004 IR Inten -- 10.0321 12.1529 31.9451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.00 6 6 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 7 1 -0.15 0.07 0.00 0.24 -0.11 0.00 0.02 -0.01 0.00 8 1 0.01 -0.29 0.00 -0.02 0.39 0.00 0.00 0.01 0.00 9 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.24 -0.10 -0.01 0.34 0.13 0.01 -0.03 -0.01 0.00 12 1 0.05 0.43 0.01 -0.06 -0.53 -0.01 0.00 0.03 0.00 13 1 0.02 0.22 0.35 0.01 0.16 0.25 -0.02 -0.26 -0.42 14 1 -0.01 -0.20 0.33 -0.01 -0.16 0.26 -0.01 -0.26 0.43 15 1 -0.01 -0.20 -0.33 -0.01 -0.16 -0.26 -0.02 -0.27 -0.43 16 1 0.01 0.21 -0.35 0.00 0.15 -0.25 -0.01 -0.25 0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 379.144461167.050451521.53616 X 1.00000 0.00111 0.00024 Y -0.00111 1.00000 0.00035 Z -0.00024 -0.00035 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22845 0.07422 0.05693 Rotational constants (GHZ): 4.76004 1.54641 1.18613 Zero-point vibrational energy 361341.5 (Joules/Mol) 86.36268 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.13 17.31 65.51 81.94 101.41 (Kelvin) 140.82 149.81 451.28 705.39 850.47 1004.79 1201.21 1258.22 1357.24 1383.76 1435.31 1517.49 1517.81 1523.33 1534.44 1564.96 1679.25 1709.56 1856.53 1954.38 1995.79 2017.52 2030.71 2088.33 2625.99 2642.66 2687.58 4515.64 4526.09 4535.08 4557.76 4563.91 4581.71 4612.86 4614.84 4617.96 4626.92 Zero-point correction= 0.137628 (Hartree/Particle) Thermal correction to Energy= 0.147620 Thermal correction to Enthalpy= 0.148564 Thermal correction to Gibbs Free Energy= 0.097586 Sum of electronic and zero-point Energies= 0.211619 Sum of electronic and thermal Energies= 0.221611 Sum of electronic and thermal Enthalpies= 0.222556 Sum of electronic and thermal Free Energies= 0.171578 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.633 29.677 107.292 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 28.001 Vibrational 90.855 23.716 40.162 Vibration 1 0.593 1.987 7.911 Vibration 2 0.593 1.987 7.643 Vibration 3 0.595 1.979 5.003 Vibration 4 0.596 1.975 4.560 Vibration 5 0.598 1.968 4.140 Vibration 6 0.603 1.951 3.496 Vibration 7 0.605 1.946 3.376 Vibration 8 0.702 1.648 1.343 Vibration 9 0.846 1.272 0.683 Vibration 10 0.949 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.129865D-44 -44.886509 -103.355007 Total V=0 0.261637D+19 18.417699 42.408320 Vib (Bot) 0.151272D-57 -57.820241 -133.136026 Vib (Bot) 1 0.197026D+02 1.294524 2.980752 Vib (Bot) 2 0.172185D+02 1.235995 2.845983 Vib (Bot) 3 0.454229D+01 0.657275 1.513432 Vib (Bot) 4 0.362720D+01 0.559572 1.288462 Vib (Bot) 5 0.292590D+01 0.466260 1.073603 Vib (Bot) 6 0.209772D+01 0.321748 0.740851 Vib (Bot) 7 0.196938D+01 0.294329 0.677717 Vib (Bot) 8 0.601585D+00 -0.220703 -0.508188 Vib (Bot) 9 0.338114D+00 -0.470936 -1.084371 Vib (Bot) 10 0.254919D+00 -0.593598 -1.366809 Vib (V=0) 0.304766D+06 5.483967 12.627301 Vib (V=0) 1 0.202090D+02 1.305544 3.006127 Vib (V=0) 2 0.177257D+02 1.248604 2.875018 Vib (V=0) 3 0.506973D+01 0.704985 1.623287 Vib (V=0) 4 0.416150D+01 0.619250 1.425876 Vib (V=0) 5 0.346832D+01 0.540119 1.243669 Vib (V=0) 6 0.265649D+01 0.424308 0.977004 Vib (V=0) 7 0.253186D+01 0.403439 0.928953 Vib (V=0) 8 0.128224D+01 0.107970 0.248611 Vib (V=0) 9 0.110359D+01 0.042808 0.098569 Vib (V=0) 10 0.106123D+01 0.025811 0.059433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.293721D+06 5.467935 12.590385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000527 0.000026583 0.000003995 2 6 0.000003100 -0.000001300 0.000001541 3 6 0.000003309 0.000001351 -0.000001923 4 6 0.000001499 -0.000003723 0.000005652 5 6 -0.000006146 0.000005093 -0.000018083 6 6 0.000012070 0.000001336 0.000025187 7 1 0.000014057 0.000002468 0.000007365 8 1 -0.000001459 0.000001122 -0.000001111 9 1 -0.000002129 -0.000000241 0.000000167 10 1 -0.000000724 0.000000920 -0.000000898 11 1 -0.000015626 -0.000029461 -0.000022806 12 1 -0.000001494 -0.000002871 0.000001081 13 1 0.000002649 0.000001334 -0.000001394 14 1 -0.000004599 -0.000001625 0.000001958 15 1 -0.000003384 -0.000003145 0.000002753 16 1 -0.000000596 0.000002158 -0.000003484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029461 RMS 0.000009096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018281 RMS 0.000003505 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00000 0.00004 0.00010 0.00029 0.00036 Eigenvalues --- 0.00350 0.00383 0.01226 0.01276 0.01569 Eigenvalues --- 0.02296 0.02366 0.02515 0.02873 0.03130 Eigenvalues --- 0.03417 0.03634 0.05427 0.05949 0.06045 Eigenvalues --- 0.07438 0.08279 0.10215 0.10374 0.12108 Eigenvalues --- 0.12233 0.13595 0.15626 0.32722 0.34935 Eigenvalues --- 0.34964 0.35061 0.35189 0.35879 0.37210 Eigenvalues --- 0.37280 0.37398 0.37739 0.51041 0.77083 Eigenvalues --- 0.79376 0.83218 Quadratic step=1.222D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.012D-05. Angle between NR and scaled steps= 15.34 degrees. Angle between quadratic step and forces= 78.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02822488 RMS(Int)= 0.00412958 Iteration 2 RMS(Cart)= 0.00090999 RMS(Int)= 0.00033325 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00033320 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 0.00000 0.00000 0.00000 0.00002 2.52279 R2 2.07825 0.00000 0.00000 0.00011 0.00014 2.07840 R3 2.07455 0.00000 0.00000 0.00001 0.00001 2.07457 R4 2.73892 0.00000 0.00000 -0.00001 -0.00002 2.73889 R5 2.08880 0.00000 0.00000 0.00001 0.00001 2.08881 R6 2.52277 0.00000 0.00000 0.00000 -0.00003 2.52274 R7 2.08879 0.00000 0.00000 0.00002 0.00002 2.08881 R8 2.07854 0.00000 0.00000 -0.00014 -0.00017 2.07838 R9 2.07459 0.00000 0.00000 -0.00002 -0.00002 2.07457 R10 2.50642 -0.00001 0.00000 -0.00001 0.00000 2.50643 R11 4.75595 -0.00002 0.00000 -0.00685 -0.00688 4.74907 R12 2.07576 0.00000 0.00000 0.00002 0.00002 2.07578 R13 2.07573 0.00000 0.00000 0.00005 0.00005 2.07578 R14 4.75063 0.00002 0.00000 -0.00042 -0.00039 4.75024 R15 2.07581 0.00000 0.00000 -0.00002 -0.00002 2.07578 R16 2.07582 0.00000 0.00000 -0.00003 -0.00003 2.07579 A1 2.15155 0.00000 0.00000 0.00021 0.00028 2.15183 A2 2.12590 0.00000 0.00000 -0.00014 -0.00017 2.12573 A3 2.00573 0.00000 0.00000 -0.00007 -0.00010 2.00562 A4 2.19462 0.00000 0.00000 0.00010 0.00013 2.19475 A5 2.09080 0.00000 0.00000 -0.00004 -0.00005 2.09075 A6 1.99776 0.00000 0.00000 -0.00006 -0.00007 1.99769 A7 2.19468 0.00000 0.00000 0.00005 0.00003 2.19471 A8 1.99768 0.00000 0.00000 0.00000 0.00001 1.99770 A9 2.09082 0.00000 0.00000 -0.00006 -0.00005 2.09078 A10 2.15201 0.00000 0.00000 -0.00020 -0.00024 2.15176 A11 2.12563 0.00000 0.00000 0.00010 0.00012 2.12576 A12 2.00554 0.00000 0.00000 0.00010 0.00012 2.00566 A13 1.69481 0.00001 0.00000 0.04915 0.04914 1.74395 A14 2.14150 0.00000 0.00000 0.00007 -0.00023 2.14127 A15 2.14155 0.00000 0.00000 0.00001 0.00056 2.14211 A16 1.49531 0.00000 0.00000 -0.01223 -0.01183 1.48349 A17 1.51346 0.00000 0.00000 -0.04039 -0.04068 1.47278 A18 2.00014 0.00000 0.00000 -0.00008 -0.00034 1.99980 A19 1.80554 0.00000 0.00000 -0.04921 -0.04915 1.75639 A20 2.14156 0.00000 0.00000 0.00001 0.00003 2.14160 A21 2.14153 0.00000 0.00000 0.00004 0.00029 2.14182 A22 1.44881 0.00000 0.00000 0.02300 0.02264 1.47145 A23 1.44226 0.00000 0.00000 0.02886 0.02931 1.47157 A24 2.00009 0.00000 0.00000 -0.00005 -0.00033 1.99977 A25 2.97942 0.00000 0.00000 -0.02195 -0.02240 2.95702 A26 3.35891 0.00000 0.00000 -0.02713 -0.02718 3.33174 A27 3.12632 0.00000 0.00000 0.00422 0.00329 3.12961 D1 0.00020 0.00000 0.00000 -0.00001 0.00074 0.00093 D2 3.14045 0.00000 0.00000 0.00017 0.00100 3.14145 D3 -3.14090 0.00000 0.00000 -0.00011 -0.00006 -3.14095 D4 -0.00064 0.00000 0.00000 0.00006 0.00021 -0.00044 D5 2.85631 0.00000 0.00000 0.13798 0.13755 2.99386 D6 -0.28575 0.00000 0.00000 0.13808 0.13829 -0.14746 D7 -0.03708 0.00000 0.00000 0.00514 0.00589 -0.03119 D8 3.10578 0.00000 0.00000 0.00497 0.00540 3.11118 D9 3.10579 0.00000 0.00000 0.00497 0.00564 3.11143 D10 -0.03454 0.00000 0.00000 0.00480 0.00515 -0.02939 D11 0.00013 0.00000 0.00000 -0.00001 0.00000 0.00013 D12 -3.14097 0.00000 0.00000 -0.00006 0.00000 -3.14097 D13 3.14040 0.00000 0.00000 0.00017 0.00051 3.14091 D14 -0.00070 0.00000 0.00000 0.00012 0.00051 -0.00019 D15 0.00964 0.00000 0.00000 0.02075 0.02031 0.02995 D16 -2.12290 0.00000 0.00000 0.02212 0.02171 -2.10119 D17 2.14388 0.00000 0.00000 0.01508 0.01429 2.15817 D18 -3.12254 0.00000 0.00000 0.01798 0.01826 -3.10428 D19 1.02811 0.00000 0.00000 0.01936 0.01966 1.04777 D20 -0.98830 0.00000 0.00000 0.01231 0.01224 -0.97606 D21 0.01491 0.00000 0.00000 -0.02052 -0.02139 -0.00648 D22 -1.56075 0.00000 0.00000 -0.01676 -0.01716 -1.57791 D23 1.58261 0.00000 0.00000 -0.01710 -0.01749 1.56513 D24 1.57542 0.00000 0.00000 -0.00363 -0.00406 1.57136 D25 -0.00024 0.00000 0.00000 0.00014 0.00017 -0.00007 D26 -3.14006 0.00000 0.00000 -0.00020 -0.00016 -3.14022 D27 -1.56730 0.00000 0.00000 -0.00386 -0.00431 -1.57160 D28 3.14023 0.00000 0.00000 -0.00010 -0.00008 3.14015 D29 0.00041 0.00000 0.00000 -0.00044 -0.00041 0.00000 D30 -2.85101 0.00000 0.00000 -0.11420 -0.11410 -2.96510 D31 -0.72119 0.00000 0.00000 -0.10971 -0.11008 -0.83127 D32 1.30373 0.00000 0.00000 -0.12020 -0.11973 1.18400 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 15:24:18 2015.